Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_n-hexane.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-38531.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= 38533. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 8-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solve nt=n-hexane) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=142,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=142,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73282 -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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 = 0.00510 SCF Done: E(RAPF) = -1794.19883225 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01535 -24.78028 -24.76807 -19.19584 -14.47836 Alpha occ. eigenvalues -- -14.41362 -14.38356 -14.37431 -14.37181 -10.31897 Alpha occ. eigenvalues -- -10.31464 -10.30399 -10.29474 -10.29067 -10.27368 Alpha occ. eigenvalues -- -10.27167 -10.26806 -10.26359 -10.26007 -10.25586 Alpha occ. eigenvalues -- -10.25043 -10.24781 -10.24304 -10.24115 -10.24063 Alpha occ. eigenvalues -- -10.23710 -10.23684 -10.23636 -10.23071 -10.23042 Alpha occ. eigenvalues -- -10.20566 -8.03182 -5.97824 -5.97464 -5.97193 Alpha occ. eigenvalues -- -1.26476 -1.25766 -1.12304 -1.06161 -1.00348 Alpha occ. eigenvalues -- -0.94121 -0.92728 -0.90219 -0.89860 -0.87807 Alpha occ. eigenvalues -- -0.84813 -0.83205 -0.81896 -0.79326 -0.78613 Alpha occ. eigenvalues -- -0.78470 -0.76699 -0.74889 -0.69270 -0.67543 Alpha occ. eigenvalues -- -0.65870 -0.65797 -0.65661 -0.64388 -0.62572 Alpha occ. eigenvalues -- -0.61912 -0.60709 -0.58483 -0.57500 -0.56521 Alpha occ. eigenvalues -- -0.55934 -0.55458 -0.53756 -0.53401 -0.51558 Alpha occ. eigenvalues -- -0.51219 -0.50259 -0.49450 -0.49015 -0.48375 Alpha occ. eigenvalues -- -0.48033 -0.47329 -0.46613 -0.46229 -0.45726 Alpha occ. eigenvalues -- -0.45290 -0.44949 -0.44720 -0.44410 -0.43893 Alpha occ. eigenvalues -- -0.42859 -0.41764 -0.41394 -0.40589 -0.40217 Alpha occ. eigenvalues -- -0.39047 -0.38690 -0.38338 -0.37756 -0.37570 Alpha occ. eigenvalues -- -0.37310 -0.37281 -0.36870 -0.36237 -0.35950 Alpha occ. eigenvalues -- -0.34107 -0.33796 -0.31669 -0.31184 -0.30459 Alpha occ. eigenvalues -- -0.30207 -0.29516 -0.28811 -0.28438 -0.28198 Alpha occ. eigenvalues -- -0.27684 -0.26202 -0.24079 Alpha virt. eigenvalues -- -0.06644 -0.03402 -0.01999 -0.01664 -0.00951 Alpha virt. eigenvalues -- -0.00481 0.00728 0.03618 0.03806 0.04276 Alpha virt. eigenvalues -- 0.07732 0.08294 0.09701 0.10547 0.10882 Alpha virt. eigenvalues -- 0.11994 0.12461 0.12607 0.13451 0.14244 Alpha virt. eigenvalues -- 0.14431 0.14847 0.15203 0.15382 0.16611 Alpha virt. eigenvalues -- 0.16926 0.17184 0.17470 0.18179 0.18257 Alpha virt. eigenvalues -- 0.18741 0.19553 0.19848 0.20749 0.21113 Alpha virt. eigenvalues -- 0.21542 0.21835 0.22359 0.23428 0.24082 Alpha virt. eigenvalues -- 0.24770 0.25091 0.25724 0.26662 0.27402 Alpha virt. eigenvalues -- 0.28813 0.29758 0.30014 0.30769 0.31921 Alpha virt. eigenvalues -- 0.32958 0.33351 0.34219 0.35168 0.36409 Alpha virt. eigenvalues -- 0.37273 0.37935 0.38518 0.39836 0.40884 Alpha virt. eigenvalues -- 0.43158 0.43593 0.44676 0.44861 0.47981 Alpha virt. eigenvalues -- 0.48585 0.49804 0.50405 0.50812 0.51568 Alpha virt. eigenvalues -- 0.51909 0.52438 0.52704 0.53414 0.54058 Alpha virt. eigenvalues -- 0.54143 0.54469 0.54738 0.54919 0.56281 Alpha virt. eigenvalues -- 0.56953 0.57225 0.57521 0.58100 0.58340 Alpha virt. eigenvalues -- 0.58589 0.59109 0.59295 0.59761 0.60592 Alpha virt. eigenvalues -- 0.60657 0.60996 0.61734 0.62165 0.62671 Alpha virt. eigenvalues -- 0.63783 0.64483 0.65025 0.65473 0.65698 Alpha virt. eigenvalues -- 0.66011 0.66448 0.66528 0.67057 0.67630 Alpha virt. eigenvalues -- 0.68444 0.69824 0.70991 0.71422 0.72431 Alpha virt. eigenvalues -- 0.73250 0.73525 0.74471 0.74740 0.75518 Alpha virt. eigenvalues -- 0.76729 0.77219 0.78164 0.78352 0.78831 Alpha virt. eigenvalues -- 0.79125 0.79610 0.79870 0.80530 0.81008 Alpha virt. eigenvalues -- 0.81723 0.82223 0.82505 0.82808 0.83394 Alpha virt. eigenvalues -- 0.83808 0.84408 0.85118 0.85695 0.86088 Alpha virt. eigenvalues -- 0.86968 0.87537 0.87795 0.88241 0.88543 Alpha virt. eigenvalues -- 0.88834 0.89523 0.90039 0.90536 0.91237 Alpha virt. eigenvalues -- 0.92438 0.93550 0.93997 0.94784 0.95296 Alpha virt. eigenvalues -- 0.95444 0.95931 0.97391 0.98121 0.98681 Alpha virt. eigenvalues -- 0.99227 0.99711 1.00237 1.01706 1.02316 Alpha virt. eigenvalues -- 1.03676 1.04898 1.05248 1.07243 1.08936 Alpha virt. eigenvalues -- 1.10597 1.11854 1.12673 1.13411 1.13948 Alpha virt. eigenvalues -- 1.15036 1.15464 1.16578 1.16950 1.17792 Alpha virt. eigenvalues -- 1.18555 1.19120 1.20942 1.21764 1.21966 Alpha virt. eigenvalues -- 1.22611 1.23066 1.25056 1.25538 1.27392 Alpha virt. eigenvalues -- 1.28039 1.28339 1.29772 1.30659 1.31481 Alpha virt. eigenvalues -- 1.32554 1.32836 1.34087 1.34907 1.35699 Alpha virt. eigenvalues -- 1.36458 1.36887 1.37136 1.37508 1.37871 Alpha virt. eigenvalues -- 1.38071 1.38700 1.39293 1.39884 1.41199 Alpha virt. eigenvalues -- 1.42659 1.42937 1.43446 1.44279 1.45155 Alpha virt. eigenvalues -- 1.46422 1.47280 1.48338 1.49174 1.49853 Alpha virt. eigenvalues -- 1.51359 1.51513 1.52740 1.53297 1.54900 Alpha virt. eigenvalues -- 1.56663 1.58277 1.59472 1.62552 1.62971 Alpha virt. eigenvalues -- 1.64539 1.65342 1.67664 1.68662 1.70288 Alpha virt. eigenvalues -- 1.71645 1.73106 1.74463 1.75290 1.75369 Alpha virt. eigenvalues -- 1.76208 1.76728 1.77425 1.78011 1.79436 Alpha virt. eigenvalues -- 1.80064 1.80207 1.80748 1.81304 1.81690 Alpha virt. eigenvalues -- 1.81709 1.82819 1.84519 1.85278 1.85878 Alpha virt. eigenvalues -- 1.86844 1.88198 1.89119 1.89637 1.90818 Alpha virt. eigenvalues -- 1.91239 1.91850 1.92329 1.93057 1.93288 Alpha virt. eigenvalues -- 1.93799 1.93883 1.94757 1.95530 1.96338 Alpha virt. eigenvalues -- 1.96795 1.97555 1.97782 1.98070 1.99770 Alpha virt. eigenvalues -- 2.00419 2.00683 2.02720 2.03465 2.04935 Alpha virt. eigenvalues -- 2.05175 2.05952 2.06036 2.06754 2.08173 Alpha virt. eigenvalues -- 2.08368 2.09550 2.10382 2.10979 2.11921 Alpha virt. eigenvalues -- 2.12169 2.12671 2.14220 2.14992 2.16080 Alpha virt. eigenvalues -- 2.17386 2.18200 2.19930 2.21156 2.22039 Alpha virt. eigenvalues -- 2.22665 2.23779 2.24438 2.25402 2.25744 Alpha virt. eigenvalues -- 2.26784 2.27178 2.27685 2.28305 2.29523 Alpha virt. eigenvalues -- 2.29684 2.30692 2.30812 2.31909 2.32820 Alpha virt. eigenvalues -- 2.34501 2.34967 2.35567 2.36796 2.37707 Alpha virt. eigenvalues -- 2.38570 2.39651 2.39764 2.40725 2.41216 Alpha virt. eigenvalues -- 2.42030 2.43728 2.45139 2.45588 2.46622 Alpha virt. eigenvalues -- 2.47578 2.48855 2.48941 2.49899 2.50225 Alpha virt. eigenvalues -- 2.50963 2.52350 2.53811 2.54188 2.55362 Alpha virt. eigenvalues -- 2.56749 2.57034 2.57603 2.58276 2.58511 Alpha virt. eigenvalues -- 2.58619 2.59334 2.60163 2.61027 2.61352 Alpha virt. eigenvalues -- 2.61535 2.63870 2.64725 2.65608 2.66182 Alpha virt. eigenvalues -- 2.67306 2.68490 2.68852 2.69175 2.69779 Alpha virt. eigenvalues -- 2.71730 2.72887 2.75156 2.75730 2.75985 Alpha virt. eigenvalues -- 2.77159 2.78532 2.79409 2.80243 2.82876 Alpha virt. eigenvalues -- 2.83218 2.84113 2.84598 2.86962 2.88794 Alpha virt. eigenvalues -- 2.89599 2.91323 2.91439 2.93956 2.94580 Alpha virt. eigenvalues -- 2.96489 2.98287 3.01527 3.04423 3.05180 Alpha virt. eigenvalues -- 3.05904 3.07088 3.08900 3.10566 3.12870 Alpha virt. eigenvalues -- 3.14052 3.18398 3.19094 3.19940 3.20177 Alpha virt. eigenvalues -- 3.24327 3.25925 3.27343 3.30756 3.31989 Alpha virt. eigenvalues -- 3.35914 3.36672 3.39224 3.40716 3.45927 Alpha virt. eigenvalues -- 3.47000 3.47873 3.48345 3.50255 3.52529 Alpha virt. eigenvalues -- 3.54604 3.56694 3.57371 3.78535 3.79920 Alpha virt. eigenvalues -- 3.84426 3.96952 4.03343 4.07006 4.07976 Alpha virt. eigenvalues -- 4.09189 4.10634 4.14808 4.15276 4.16345 Alpha virt. eigenvalues -- 4.18178 4.20011 4.23129 4.29348 4.32741 Alpha virt. eigenvalues -- 4.36615 4.37656 4.42045 4.43444 4.43801 Alpha virt. eigenvalues -- 4.44820 4.48906 4.53720 4.59978 4.64669 Alpha virt. eigenvalues -- 4.64907 4.76768 4.87056 4.91915 5.32891 Alpha virt. eigenvalues -- 5.70110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.363589 -0.000057 -0.000000 -0.000009 0.000014 -0.081357 2 F -0.000057 9.106241 -0.000001 0.000014 -0.000519 -0.000000 3 F -0.000000 -0.000001 9.076155 0.000000 -0.000000 -0.000000 4 O -0.000009 0.000014 0.000000 8.219009 -0.005564 0.003657 5 N 0.000014 -0.000519 -0.000000 -0.005564 6.773037 0.000009 6 N -0.081357 -0.000000 -0.000000 0.003657 0.000009 6.888219 7 N -0.000002 -0.000003 -0.000000 -0.018274 0.257830 0.000004 8 N 0.000000 0.000002 -0.000000 -0.000017 -0.074288 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001809 0.000810 0.000000 0.226843 -0.037338 -0.003206 11 C -0.066395 -0.006073 -0.000000 -0.064856 0.003828 -0.064752 12 C 0.002365 -0.003727 -0.000000 -0.043560 0.229156 -0.003981 13 C -0.000202 -0.058744 0.000023 -0.055492 -0.008982 0.000049 14 C 0.003293 0.000094 -0.000000 -0.003818 -0.000081 -0.006435 15 C 0.287893 -0.000035 0.000000 -0.003725 0.000324 0.437850 16 C -0.000069 0.270663 0.003366 0.003117 -0.000178 -0.000001 17 C 0.000004 0.002990 0.003229 -0.008079 0.000967 0.000001 18 C -0.090274 -0.000000 -0.000000 0.000308 -0.000005 0.428051 19 C -0.000001 -0.037308 -0.037354 -0.000051 -0.000038 0.000000 20 C -0.000000 -0.000021 -0.041211 0.000944 -0.000001 0.000000 21 C -0.000001 0.000080 0.000000 -0.000232 0.375685 -0.000000 22 C 0.317743 0.000000 0.000000 -0.000010 -0.000000 -0.110578 23 C -0.000000 0.002558 0.290049 -0.000016 0.000013 0.000000 24 C 0.002837 -0.000000 -0.000000 0.000016 -0.000000 -0.067698 25 C 0.000000 -0.000000 0.000000 0.000285 -0.109531 -0.000000 26 C 0.000259 0.000000 0.000000 0.000000 0.000000 0.004874 27 C 0.000151 -0.000000 0.000000 -0.000079 0.000000 -0.008467 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000113 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000827 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000013 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000881 0.013421 0.000000 0.003240 -0.000019 0.003887 33 H -0.001587 0.000154 0.000000 -0.000513 -0.037217 0.002265 34 H 0.001495 0.012852 0.000000 0.003522 -0.034235 0.000168 35 H 0.000241 -0.000002 -0.000000 0.007693 -0.000002 0.007098 36 H -0.000187 0.000006 0.000000 -0.000395 -0.000001 0.000258 37 H 0.001125 -0.000000 0.000000 0.000213 0.000001 -0.000350 38 H 0.000013 0.000001 0.000000 0.287243 -0.008887 0.000029 39 H 0.000000 -0.000020 -0.000021 0.021157 0.000048 -0.000000 40 H 0.000000 -0.000485 -0.001571 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000945 0.000004 -0.000001 0.000000 42 H -0.000000 0.000399 0.000000 0.000001 -0.043893 -0.000000 43 H -0.030253 0.000000 -0.000000 -0.000000 0.000000 0.004002 44 H 0.000000 -0.000000 0.000000 0.000005 0.005083 -0.000000 45 H -0.000040 0.000000 0.000000 0.000000 -0.000000 0.000006 46 H 0.000122 -0.000000 -0.000000 0.000354 -0.000000 0.016728 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.001809 -0.066395 0.002365 2 F -0.000003 0.000002 0.000000 0.000810 -0.006073 -0.003727 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018274 -0.000017 -0.000000 0.226843 -0.064856 -0.043560 5 N 0.257830 -0.074288 0.000000 -0.037338 0.003828 0.229156 6 N 0.000004 0.000000 -0.000000 -0.003206 -0.064752 -0.003981 7 N 6.844359 -0.061319 -0.000000 -0.000014 0.000000 -0.058352 8 N -0.061319 6.731447 0.000000 -0.000182 0.000001 0.005246 9 N -0.000000 0.000000 6.725280 -0.000000 0.000000 0.000000 10 C -0.000014 -0.000182 -0.000000 4.955363 0.345247 0.334025 11 C 0.000000 0.000001 0.000000 0.345247 5.165324 -0.053750 12 C -0.058352 0.005246 0.000000 0.334025 -0.053750 5.072902 13 C -0.001039 -0.000372 -0.000000 0.278865 -0.068878 -0.067979 14 C -0.000001 -0.000000 -0.000000 -0.045283 0.354756 0.005250 15 C -0.000023 -0.000000 0.000000 -0.039339 0.320328 -0.008049 16 C -0.000028 -0.000052 0.000000 -0.050554 -0.000290 -0.004850 17 C 0.000722 -0.000076 -0.000000 -0.041489 -0.003233 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0.000000 35 H -0.000000 -0.000000 -0.000000 0.000163 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000006 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000106 -0.000000 -0.000000 0.000000 0.000000 43 H 0.480366 -0.000000 0.002364 -0.000009 -0.000001 0.000000 44 H -0.000000 0.507481 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002364 -0.000000 0.554343 -0.000137 -0.004420 0.000015 46 H -0.000009 -0.000000 -0.000137 0.514856 0.000014 -0.004105 47 H -0.000001 0.000000 -0.004420 0.000014 0.529059 -0.000139 48 H 0.000000 0.000000 0.000015 -0.004105 -0.000139 0.527903 Mulliken charges: 1 1 S 0.291961 2 F -0.303291 3 F -0.291720 4 O -0.572936 5 N -0.285213 6 N -0.451027 7 N -0.322872 8 N -0.489477 9 N -0.509081 10 C 0.220311 11 C -0.148058 12 C -0.116219 13 C -0.008082 14 C -0.379778 15 C 0.033316 16 C 0.335172 17 C -0.147259 18 C 0.261799 19 C -0.240203 20 C -0.186962 21 C 0.275395 22 C -0.392715 23 C 0.366307 24 C 0.054347 25 C 0.212709 26 C -0.153005 27 C -0.142855 28 C -0.116354 29 C -0.110629 30 C 0.048895 31 C 0.270480 32 H 0.153815 33 H 0.195802 34 H 0.172261 35 H 0.172985 36 H 0.142383 37 H 0.140981 38 H 0.350746 39 H 0.161090 40 H 0.170526 41 H 0.158772 42 H 0.182886 43 H 0.187278 44 H 0.166789 45 H 0.142469 46 H 0.171605 47 H 0.162834 48 H 0.163821 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.291961 2 F -0.303291 3 F -0.291720 4 O -0.222190 5 N -0.285213 6 N -0.451027 7 N -0.322872 8 N -0.489477 9 N -0.509081 10 C 0.220311 11 C 0.005757 12 C 0.251844 13 C -0.008082 14 C 0.076572 15 C 0.033316 16 C 0.335172 17 C 0.013830 18 C 0.261799 19 C -0.069677 20 C -0.028190 21 C 0.458281 22 C -0.205437 23 C 0.366307 24 C 0.054347 25 C 0.379498 26 C -0.010536 27 C 0.028750 28 C 0.046480 29 C 0.053192 30 C 0.048895 31 C 0.270480 Electronic spatial extent (au): = 17329.2824 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7581 Y= -2.8741 Z= 4.2757 Tot= 7.0130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -242.9123 YY= -189.7027 ZZ= -167.2586 XY= -5.1169 XZ= 23.2480 YZ= -5.4263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9544 YY= 10.2552 ZZ= 32.6993 XY= -5.1169 XZ= 23.2480 YZ= -5.4263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -552.9867 YYY= 14.0252 ZZZ= -44.5041 XYY= 9.3560 XXY= -131.8899 XXZ= 197.8122 XZZ= -27.1990 YZZ= 15.8780 YYZ= -37.4998 XYZ= 21.5081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24577.7178 YYYY= -3006.0809 ZZZZ= -1944.5659 XXXY= -699.1222 XXXZ= 1468.9013 YYYX= 317.4013 YYYZ= 56.9811 ZZZX= 19.2592 ZZZY= 161.2508 XXYY= -3853.2033 XXZZ= -3337.2465 YYZZ= -815.7344 XXYZ= 95.0456 YYXZ= 49.5118 ZZXY= -47.5461 N-N= 3.094803900046D+03 E-N=-1.038963512647D+04 KE= 1.781273187798D+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 0.000455076 0.000227670 -0.000540247 2 9 -0.000150357 -0.000039766 -0.000625759 3 9 -0.000985865 -0.000135158 -0.000256766 4 8 0.000593359 0.000547319 -0.000764771 5 7 -0.000803851 0.000468799 0.000457316 6 7 0.000327652 0.000165299 -0.000708600 7 7 -0.000352351 0.000596744 0.000126957 8 7 -0.000081637 0.000485846 -0.000462746 9 7 0.000423359 0.000147655 -0.000193479 10 6 -0.000572599 -0.000317435 0.000929285 11 6 -0.000225326 -0.000001681 0.000201088 12 6 0.000032498 -0.000515361 0.000339369 13 6 0.000140176 0.000047109 -0.000199849 14 6 -0.000057507 -0.000007214 0.000180666 15 6 -0.000773243 -0.000338455 0.000870019 16 6 0.000153511 -0.000120607 0.000751350 17 6 0.000278284 -0.000000462 0.000105068 18 6 0.000077217 -0.000036978 0.000318549 19 6 -0.000320547 -0.000051801 0.000013189 20 6 -0.000457828 0.000030110 -0.000389072 21 6 0.000589562 -0.001936951 0.001231653 22 6 0.000064141 -0.000082558 0.000065398 23 6 0.001482109 0.000171324 0.000448230 24 6 -0.000231980 -0.000008931 0.000055087 25 6 0.000588982 0.000621794 -0.001396089 26 6 0.000194819 -0.000205387 0.000576014 27 6 0.000100232 0.000031489 -0.000066535 28 6 0.000614919 -0.000010486 0.000326794 29 6 -0.000041895 0.000316255 -0.000963560 30 6 -0.000206804 -0.000076120 0.000112506 31 6 -0.000798463 -0.000250303 0.000298102 32 1 0.000180451 0.000018237 -0.000204036 33 1 -0.000161464 0.000166965 0.000176258 34 1 0.000142736 0.000150966 -0.000117526 35 1 -0.000036519 -0.000231108 -0.000174880 36 1 0.000053164 -0.000023328 -0.000013972 37 1 -0.000053201 0.000038903 -0.000008295 38 1 -0.000323306 -0.000033828 -0.000176312 39 1 -0.000278764 0.000070291 -0.000175506 40 1 0.000019241 -0.000010475 0.000108628 41 1 0.000133095 0.000032153 -0.000106588 42 1 0.000137621 -0.000022723 -0.000002874 43 1 0.000009320 -0.000047137 0.000131370 44 1 0.000041480 0.000032269 -0.000131329 45 1 0.000100697 0.000104727 -0.000128267 46 1 0.000347380 0.000154919 -0.000210336 47 1 -0.000165704 -0.000092974 0.000198618 48 1 -0.000201869 -0.000029616 -0.000004121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001936951 RMS 0.000419645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001601274 RMS 0.000273183 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00303 0.00357 0.00702 Eigenvalues --- 0.01060 0.01161 0.01244 0.01371 0.01663 Eigenvalues --- 0.01673 0.01680 0.01693 0.01693 0.01784 Eigenvalues --- 0.01970 0.02062 0.02065 0.02128 0.02136 Eigenvalues --- 0.02154 0.02169 0.02172 0.02172 0.02173 Eigenvalues --- 0.02204 0.02209 0.02217 0.02226 0.02234 Eigenvalues --- 0.02260 0.02262 0.02273 0.02277 0.02364 Eigenvalues --- 0.02485 0.02527 0.02558 0.03801 0.04344 Eigenvalues --- 0.04795 0.05025 0.05426 0.05624 0.05700 Eigenvalues --- 0.05785 0.06226 0.06909 0.09353 0.12729 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16490 Eigenvalues --- 0.16833 0.16988 0.18291 0.22000 0.22024 Eigenvalues --- 0.22377 0.22965 0.23134 0.23504 0.23681 Eigenvalues --- 0.23976 0.24000 0.24616 0.24979 0.24996 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26589 0.27912 0.28967 Eigenvalues --- 0.29336 0.29651 0.31878 0.33441 0.34216 Eigenvalues --- 0.34440 0.34440 0.34457 0.34726 0.34786 Eigenvalues --- 0.35336 0.35391 0.35404 0.35447 0.35481 Eigenvalues --- 0.35503 0.35599 0.35723 0.35831 0.35850 Eigenvalues --- 0.35940 0.38539 0.41004 0.41567 0.42295 Eigenvalues --- 0.42815 0.43039 0.45255 0.45260 0.45331 Eigenvalues --- 0.46558 0.46614 0.47174 0.47433 0.47573 Eigenvalues --- 0.47617 0.48007 0.48112 0.48869 0.51793 Eigenvalues --- 0.52003 0.53992 0.55020 0.57723 0.58134 Eigenvalues --- 0.61015 0.65343 1.26059 RFO step: Lambda=-1.38043153D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04068983 RMS(Int)= 0.00047665 Iteration 2 RMS(Cart)= 0.00087746 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31321 -0.00034 0.00000 -0.00111 -0.00111 3.31209 R2 3.24016 -0.00034 0.00000 -0.00117 -0.00117 3.23899 R3 2.56038 -0.00063 0.00000 -0.00117 -0.00117 2.55922 R4 2.52789 0.00103 0.00000 0.00178 0.00178 2.52967 R5 2.64975 0.00106 0.00000 0.00235 0.00235 2.65210 R6 1.84597 0.00003 0.00000 0.00005 0.00005 1.84602 R7 2.55189 0.00081 0.00000 0.00133 0.00133 2.55322 R8 2.73588 0.00019 0.00000 0.00050 0.00050 2.73638 R9 2.54079 -0.00094 0.00000 -0.00172 -0.00172 2.53907 R10 2.44933 0.00099 0.00000 0.00154 0.00154 2.45087 R11 2.60065 0.00067 0.00000 0.00142 0.00142 2.60207 R12 2.50272 -0.00040 0.00000 -0.00068 -0.00068 2.50204 R13 2.49601 0.00160 0.00000 0.00269 0.00269 2.49870 R14 2.55541 0.00070 0.00000 0.00141 0.00141 2.55682 R15 2.19714 0.00049 0.00000 0.00039 0.00039 2.19753 R16 2.95332 0.00031 0.00000 0.00115 0.00115 2.95447 R17 2.92331 0.00021 0.00000 0.00074 0.00074 2.92405 R18 2.90072 0.00006 0.00000 0.00019 0.00019 2.90091 R19 2.89307 0.00014 0.00000 0.00049 0.00049 2.89356 R20 2.84367 0.00032 0.00000 0.00100 0.00100 2.84468 R21 2.06967 -0.00026 0.00000 -0.00075 -0.00075 2.06892 R22 2.06594 -0.00010 0.00000 -0.00030 -0.00030 2.06564 R23 2.06024 -0.00021 0.00000 -0.00060 -0.00060 2.05964 R24 2.63601 0.00019 0.00000 0.00040 0.00040 2.63641 R25 2.63959 0.00030 0.00000 0.00066 0.00066 2.64025 R26 2.06122 0.00001 0.00000 0.00003 0.00003 2.06124 R27 2.06565 -0.00004 0.00000 -0.00011 -0.00011 2.06554 R28 2.06593 -0.00006 0.00000 -0.00016 -0.00016 2.06577 R29 2.61715 0.00005 0.00000 0.00009 0.00009 2.61724 R30 2.62874 0.00011 0.00000 0.00025 0.00025 2.62899 R31 2.04901 -0.00004 0.00000 -0.00011 -0.00011 2.04890 R32 2.59547 -0.00005 0.00000 -0.00016 -0.00016 2.59531 R33 2.77817 0.00014 0.00000 0.00039 0.00039 2.77856 R34 2.62203 0.00002 0.00000 0.00004 0.00004 2.62207 R35 2.04713 0.00007 0.00000 0.00019 0.00019 2.04732 R36 2.62027 0.00006 0.00000 0.00011 0.00011 2.62038 R37 2.04866 0.00006 0.00000 0.00017 0.00017 2.04882 R38 2.04347 -0.00005 0.00000 -0.00014 -0.00014 2.04333 R39 2.04175 0.00011 0.00000 0.00030 0.00030 2.04205 R40 2.64974 0.00048 0.00000 0.00107 0.00107 2.65080 R41 2.64975 0.00061 0.00000 0.00134 0.00134 2.65109 R42 2.04317 0.00012 0.00000 0.00032 0.00032 2.04349 R43 2.61738 -0.00008 0.00000 -0.00016 -0.00016 2.61723 R44 2.05133 -0.00016 0.00000 -0.00044 -0.00044 2.05089 R45 2.61908 -0.00015 0.00000 -0.00033 -0.00033 2.61876 R46 2.04955 -0.00018 0.00000 -0.00050 -0.00050 2.04904 R47 2.64986 0.00045 0.00000 0.00099 0.00099 2.65085 R48 2.05024 -0.00003 0.00000 -0.00008 -0.00008 2.05015 R49 2.64814 0.00031 0.00000 0.00067 0.00067 2.64882 R50 2.05044 -0.00001 0.00000 -0.00003 -0.00003 2.05041 R51 2.70211 -0.00040 0.00000 -0.00097 -0.00097 2.70114 A1 1.55971 0.00049 0.00000 0.00152 0.00153 1.56123 A2 1.87450 -0.00007 0.00000 -0.00042 -0.00042 1.87409 A3 2.09578 -0.00011 0.00000 -0.00029 -0.00030 2.09549 A4 1.90842 0.00028 0.00000 0.00088 0.00088 1.90930 A5 2.27824 -0.00017 0.00000 -0.00051 -0.00051 2.27773 A6 1.95999 -0.00025 0.00000 -0.00043 -0.00043 1.95956 A7 1.79074 0.00069 0.00000 0.00237 0.00237 1.79312 A8 1.78904 0.00062 0.00000 0.00337 0.00337 1.79241 A9 1.87317 0.00029 0.00000 0.00268 0.00268 1.87585 A10 1.90497 -0.00004 0.00000 0.00001 0.00001 1.90498 A11 1.93300 -0.00021 0.00000 -0.00214 -0.00214 1.93086 A12 1.91914 -0.00012 0.00000 -0.00008 -0.00008 1.91906 A13 1.90517 -0.00009 0.00000 -0.00076 -0.00076 1.90440 A14 1.92765 0.00018 0.00000 0.00035 0.00035 1.92800 A15 1.93771 0.00014 0.00000 0.00201 0.00200 1.93972 A16 1.96820 0.00014 0.00000 0.00263 0.00263 1.97083 A17 1.85570 -0.00008 0.00000 -0.00154 -0.00153 1.85416 A18 1.91768 -0.00006 0.00000 0.00112 0.00111 1.91879 A19 1.90683 -0.00014 0.00000 -0.00333 -0.00333 1.90351 A20 1.87489 -0.00002 0.00000 -0.00133 -0.00133 1.87356 A21 1.94773 -0.00018 0.00000 -0.00073 -0.00073 1.94700 A22 1.89449 -0.00018 0.00000 -0.00252 -0.00252 1.89196 A23 1.87874 0.00011 0.00000 0.00098 0.00098 1.87971 A24 1.88993 0.00025 0.00000 0.00161 0.00161 1.89154 A25 1.94354 0.00009 0.00000 0.00140 0.00140 1.94494 A26 1.90870 -0.00011 0.00000 -0.00089 -0.00089 1.90781 A27 2.15182 -0.00019 0.00000 -0.00080 -0.00080 2.15102 A28 2.10269 0.00019 0.00000 0.00072 0.00072 2.10341 A29 2.02863 0.00000 0.00000 0.00007 0.00007 2.02871 A30 1.91706 0.00044 0.00000 0.00309 0.00309 1.92015 A31 1.93154 -0.00001 0.00000 -0.00023 -0.00023 1.93131 A32 1.92188 -0.00009 0.00000 -0.00077 -0.00077 1.92111 A33 1.90171 -0.00018 0.00000 -0.00071 -0.00071 1.90099 A34 1.89815 -0.00014 0.00000 -0.00058 -0.00058 1.89757 A35 1.89294 -0.00003 0.00000 -0.00086 -0.00086 1.89208 A36 1.98190 -0.00027 0.00000 -0.00086 -0.00087 1.98103 A37 2.11087 -0.00006 0.00000 -0.00039 -0.00040 2.11047 A38 2.19021 0.00033 0.00000 0.00116 0.00116 2.19137 A39 2.08300 -0.00001 0.00000 -0.00006 -0.00006 2.08294 A40 2.04122 0.00001 0.00000 0.00004 0.00004 2.04126 A41 2.15897 -0.00000 0.00000 0.00002 0.00002 2.15899 A42 2.13395 0.00002 0.00000 0.00017 0.00017 2.13413 A43 2.04949 0.00032 0.00000 0.00199 0.00199 2.05147 A44 2.09971 -0.00034 0.00000 -0.00214 -0.00214 2.09757 A45 1.99888 0.00010 0.00000 0.00044 0.00044 1.99931 A46 2.07271 0.00056 0.00000 0.00223 0.00223 2.07494 A47 2.21158 -0.00066 0.00000 -0.00265 -0.00265 2.20892 A48 2.05018 -0.00013 0.00000 -0.00060 -0.00060 2.04958 A49 2.11160 -0.00002 0.00000 -0.00025 -0.00025 2.11135 A50 2.12140 0.00015 0.00000 0.00086 0.00086 2.12226 A51 2.06914 -0.00021 0.00000 -0.00090 -0.00090 2.06824 A52 2.12319 -0.00006 0.00000 -0.00059 -0.00059 2.12260 A53 2.09086 0.00027 0.00000 0.00149 0.00149 2.09234 A54 1.93030 -0.00066 0.00000 -0.00272 -0.00272 1.92758 A55 2.14337 0.00022 0.00000 0.00070 0.00070 2.14406 A56 2.20950 0.00044 0.00000 0.00202 0.00202 2.21153 A57 1.92428 -0.00006 0.00000 -0.00066 -0.00066 1.92362 A58 2.10812 -0.00006 0.00000 -0.00021 -0.00021 2.10791 A59 2.25077 0.00012 0.00000 0.00088 0.00088 2.25164 A60 2.07046 -0.00011 0.00000 -0.00044 -0.00044 2.07002 A61 2.08724 -0.00020 0.00000 -0.00080 -0.00080 2.08645 A62 2.12548 0.00031 0.00000 0.00124 0.00124 2.12672 A63 2.12927 -0.00058 0.00000 -0.00234 -0.00234 2.12693 A64 2.08134 0.00052 0.00000 0.00205 0.00205 2.08339 A65 2.07257 0.00006 0.00000 0.00029 0.00029 2.07286 A66 2.00623 -0.00093 0.00000 -0.00389 -0.00389 2.00234 A67 2.12190 0.00038 0.00000 0.00144 0.00144 2.12334 A68 2.15505 0.00054 0.00000 0.00245 0.00245 2.15750 A69 2.10991 -0.00007 0.00000 -0.00025 -0.00025 2.10965 A70 2.09909 0.00015 0.00000 0.00082 0.00082 2.09991 A71 2.07415 -0.00007 0.00000 -0.00056 -0.00056 2.07359 A72 2.10794 0.00015 0.00000 0.00070 0.00070 2.10864 A73 2.06872 0.00033 0.00000 0.00218 0.00218 2.07090 A74 2.10653 -0.00048 0.00000 -0.00288 -0.00288 2.10365 A75 2.09334 -0.00025 0.00000 -0.00105 -0.00105 2.09229 A76 2.10213 -0.00016 0.00000 -0.00123 -0.00123 2.10091 A77 2.08771 0.00040 0.00000 0.00227 0.00227 2.08998 A78 2.09493 -0.00043 0.00000 -0.00192 -0.00192 2.09301 A79 2.10090 0.00001 0.00000 -0.00035 -0.00035 2.10056 A80 2.08735 0.00042 0.00000 0.00226 0.00226 2.08961 A81 2.08767 0.00054 0.00000 0.00223 0.00223 2.08989 A82 2.09576 -0.00019 0.00000 -0.00077 -0.00077 2.09499 A83 2.09976 -0.00036 0.00000 -0.00146 -0.00146 2.09830 A84 3.14028 -0.00000 0.00000 -0.00008 -0.00008 3.14020 A85 3.14113 -0.00000 0.00000 -0.00025 -0.00025 3.14087 D1 0.00636 -0.00001 0.00000 -0.00023 -0.00023 0.00614 D2 3.12720 -0.00007 0.00000 -0.00498 -0.00498 3.12222 D3 -0.00496 0.00002 0.00000 0.00110 0.00110 -0.00386 D4 3.13121 0.00002 0.00000 0.00077 0.00077 3.13198 D5 -2.77200 -0.00023 0.00000 -0.01350 -0.01351 -2.78551 D6 -0.69278 -0.00023 0.00000 -0.01206 -0.01206 -0.70484 D7 1.43309 -0.00018 0.00000 -0.01300 -0.01299 1.42009 D8 3.10663 -0.00002 0.00000 -0.00061 -0.00061 3.10602 D9 0.00209 -0.00005 0.00000 -0.00252 -0.00253 -0.00044 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0.00006 0.00000 -0.02164 -0.02164 -3.06652 D47 1.13919 -0.00003 0.00000 -0.02244 -0.02244 1.11675 D48 -3.07681 -0.00005 0.00000 -0.04217 -0.04217 -3.11898 D49 0.07491 -0.00005 0.00000 -0.04190 -0.04190 0.03301 D50 1.14769 -0.00023 0.00000 -0.04372 -0.04372 1.10398 D51 -1.98377 -0.00022 0.00000 -0.04344 -0.04345 -2.02721 D52 -0.96431 -0.00013 0.00000 -0.04335 -0.04334 -1.00766 D53 2.18741 -0.00013 0.00000 -0.04307 -0.04307 2.14434 D54 1.12185 0.00013 0.00000 0.00509 0.00509 1.12694 D55 -0.97865 0.00007 0.00000 0.00411 0.00411 -0.97453 D56 -3.07135 0.00017 0.00000 0.00583 0.00583 -3.06552 D57 -1.06745 -0.00012 0.00000 -0.00056 -0.00056 -1.06801 D58 3.11524 -0.00017 0.00000 -0.00154 -0.00154 3.11370 D59 1.02254 -0.00007 0.00000 0.00018 0.00018 1.02272 D60 -3.12021 0.00003 0.00000 0.00236 0.00236 -3.11785 D61 1.06248 -0.00003 0.00000 0.00139 0.00139 1.06387 D62 -1.03023 0.00007 0.00000 0.00311 0.00311 -1.02712 D63 1.94184 -0.00006 0.00000 0.00015 0.00015 1.94198 D64 -1.22312 -0.00013 0.00000 -0.00524 -0.00524 -1.22836 D65 -2.16959 0.00019 0.00000 0.00553 0.00553 -2.16406 D66 0.94864 0.00012 0.00000 0.00014 0.00015 0.94878 D67 -0.09707 -0.00003 0.00000 0.00138 0.00138 -0.09569 D68 3.02116 -0.00010 0.00000 -0.00400 -0.00400 3.01716 D69 0.00439 -0.00008 0.00000 -0.00367 -0.00367 0.00072 D70 -3.13710 -0.00001 0.00000 -0.00045 -0.00045 -3.13755 D71 3.13625 -0.00009 0.00000 -0.00393 -0.00393 3.13232 D72 -0.00524 -0.00001 0.00000 -0.00071 -0.00071 -0.00595 D73 3.13626 0.00002 0.00000 0.00073 0.00073 3.13699 D74 0.00402 -0.00004 0.00000 -0.00179 -0.00179 0.00223 D75 0.00411 0.00002 0.00000 0.00099 0.00099 0.00510 D76 -3.12813 -0.00003 0.00000 -0.00153 -0.00153 -3.12966 D77 -3.13913 0.00007 0.00000 0.00330 0.00330 -3.13583 D78 0.00272 0.00006 0.00000 0.00272 0.00272 0.00544 D79 0.00236 0.00000 0.00000 0.00015 0.00015 0.00251 D80 -3.13897 -0.00001 0.00000 -0.00043 -0.00043 -3.13940 D81 -0.00025 -0.00002 0.00000 -0.00072 -0.00072 -0.00097 D82 -3.14158 -0.00001 0.00000 -0.00066 -0.00066 3.14094 D83 3.13173 0.00004 0.00000 0.00189 0.00189 3.13362 D84 -0.00960 0.00004 0.00000 0.00195 0.00194 -0.00766 D85 0.00291 -0.00003 0.00000 -0.00177 -0.00177 0.00113 D86 -3.13269 -0.00002 0.00000 -0.00141 -0.00141 -3.13410 D87 3.13710 0.00000 0.00000 0.00032 0.00031 3.13741 D88 0.00150 0.00001 0.00000 0.00068 0.00068 0.00218 D89 -3.02721 0.00000 0.00000 -0.00013 -0.00013 -3.02734 D90 0.11558 -0.00000 0.00000 -0.00032 -0.00032 0.11526 D91 0.12207 -0.00003 0.00000 -0.00229 -0.00229 0.11977 D92 -3.01833 -0.00003 0.00000 -0.00248 -0.00248 -3.02081 D93 3.14127 0.00001 0.00000 0.00032 0.00032 3.14159 D94 0.00189 0.00000 0.00000 0.00017 0.00017 0.00206 D95 -0.00058 0.00002 0.00000 0.00090 0.00090 0.00032 D96 -3.13996 0.00002 0.00000 0.00075 0.00075 -3.13921 D97 3.14093 -0.00000 0.00000 -0.00005 -0.00005 3.14088 D98 -0.00290 0.00000 0.00000 0.00011 0.00011 -0.00279 D99 -0.00092 -0.00000 0.00000 -0.00010 -0.00010 -0.00102 D100 3.13843 0.00000 0.00000 0.00005 0.00005 3.13848 D101 -3.13456 -0.00001 0.00000 -0.00039 -0.00039 -3.13496 D102 0.01698 -0.00002 0.00000 -0.00113 -0.00113 0.01586 D103 0.00584 -0.00000 0.00000 -0.00020 -0.00020 0.00564 D104 -3.12580 -0.00002 0.00000 -0.00094 -0.00094 -3.12674 D105 3.13535 0.00001 0.00000 0.00057 0.00057 3.13592 D106 -0.00447 0.00001 0.00000 0.00064 0.00064 -0.00383 D107 -0.00508 0.00001 0.00000 0.00039 0.00039 -0.00469 D108 3.13828 0.00001 0.00000 0.00046 0.00046 3.13873 D109 -0.00258 -0.00000 0.00000 -0.00012 -0.00012 -0.00271 D110 -3.13971 -0.00001 0.00000 -0.00033 -0.00033 -3.14004 D111 3.12920 0.00001 0.00000 0.00061 0.00061 3.12981 D112 -0.00793 0.00001 0.00000 0.00040 0.00040 -0.00753 D113 0.00108 -0.00001 0.00000 -0.00025 -0.00025 0.00083 D114 -3.13950 0.00000 0.00000 0.00002 0.00002 -3.13948 D115 3.14088 -0.00001 0.00000 -0.00032 -0.00032 3.14056 D116 0.00029 -0.00000 0.00000 -0.00005 -0.00005 0.00025 D117 -0.00151 0.00001 0.00000 0.00026 0.00026 -0.00125 D118 -3.14105 -0.00000 0.00000 -0.00006 -0.00006 -3.14111 D119 3.13566 0.00001 0.00000 0.00046 0.00046 3.13611 D120 -0.00388 0.00000 0.00000 0.00013 0.00013 -0.00375 D121 0.00226 -0.00000 0.00000 -0.00008 -0.00008 0.00218 D122 -3.14140 0.00001 0.00000 0.00025 0.00025 -3.14115 D123 -3.14034 -0.00001 0.00000 -0.00035 -0.00035 -3.14069 D124 -0.00081 -0.00000 0.00000 -0.00002 -0.00002 -0.00083 Item Value Threshold Converged? Maximum Force 0.001601 0.000002 NO RMS Force 0.000273 0.000001 NO Maximum Displacement 0.240070 0.000006 NO RMS Displacement 0.040707 0.000004 NO Predicted change in Energy=-7.061209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748538 -1.726097 2.589683 2 9 0 -3.568581 -1.165097 1.738205 3 9 0 -7.003610 -1.129983 -1.438741 4 8 0 -0.870459 0.262859 -1.253912 5 7 0 -2.098200 2.049560 0.704690 6 7 0 1.538119 -1.027358 0.253991 7 7 0 -1.748616 2.741872 -0.401646 8 7 0 -3.439840 3.779690 0.668384 9 7 0 8.613567 0.994513 -1.685739 10 6 0 -1.559315 -0.219711 -0.130425 11 6 0 -0.894907 -1.573513 0.282030 12 6 0 -1.430689 0.804438 1.022326 13 6 0 -3.036635 -0.466670 -0.466668 14 6 0 -0.814197 -2.534042 -0.907702 15 6 0 0.470039 -1.395064 0.891225 16 6 0 -3.967592 -0.922903 0.466904 17 6 0 -3.515656 -0.248948 -1.760960 18 6 0 2.643427 -0.976699 1.073583 19 6 0 -5.301244 -1.153262 0.172810 20 6 0 -4.845471 -0.466001 -2.107256 21 6 0 -3.108388 2.681332 1.325730 22 6 0 2.401439 -1.323857 2.380139 23 6 0 -5.719242 -0.915033 -1.128646 24 6 0 3.933777 -0.565162 0.501249 25 6 0 -2.585189 3.767900 -0.380459 26 6 0 5.123750 -0.620425 1.241925 27 6 0 3.983123 -0.102027 -0.822077 28 6 0 6.326904 -0.220205 0.684785 29 6 0 5.181937 0.299759 -1.389365 30 6 0 6.364081 0.244638 -0.638203 31 6 0 7.604095 0.657969 -1.216700 32 1 0 -1.540942 -2.009879 1.050710 33 1 0 -0.369488 1.012664 1.181505 34 1 0 -1.865297 0.421618 1.945624 35 1 0 -0.154204 -2.124939 -1.673736 36 1 0 -1.804464 -2.694210 -1.341803 37 1 0 -0.418961 -3.500343 -0.583594 38 1 0 -1.046334 1.221871 -1.314277 39 1 0 -2.807422 0.094977 -2.506396 40 1 0 -5.987051 -1.506167 0.933648 41 1 0 -5.205874 -0.292959 -3.115042 42 1 0 -3.557524 2.313650 2.238013 43 1 0 3.088896 -1.358863 3.213140 44 1 0 -2.567902 4.530227 -1.147220 45 1 0 5.116786 -0.987538 2.263209 46 1 0 3.062639 -0.062606 -1.393807 47 1 0 7.242643 -0.267715 1.264580 48 1 0 5.211131 0.658558 -2.412936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435905 0.000000 3 F 8.756674 4.679064 0.000000 4 O 4.620641 4.274539 6.292035 0.000000 5 N 5.090452 3.682959 6.226301 2.921604 0.000000 6 N 2.562642 5.319797 8.708444 3.120846 4.784701 7 N 5.928455 4.812031 6.609220 2.764601 1.351105 8 N 7.179666 5.060831 6.422251 4.760782 2.189673 9 N 9.356262 12.837135 15.762953 9.522003 11.025843 10 C 3.872257 2.902186 5.672797 1.403431 2.477378 11 C 2.837157 3.071772 6.361919 2.394155 3.840991 12 C 3.689071 2.993683 6.391892 2.405915 1.448030 13 C 5.025433 2.373233 4.137849 2.417495 2.929872 14 C 3.914922 4.057273 6.368847 2.818808 5.025721 15 C 1.752685 4.132882 7.832907 3.024443 4.300707 16 C 5.233850 1.354280 3.590511 3.736237 3.519474 17 C 6.268446 3.617497 3.611906 2.741553 3.656740 18 C 2.539835 6.250301 9.969984 4.393306 5.637140 19 C 6.539822 2.335107 2.344288 4.865469 4.560751 20 C 7.412288 4.111782 2.354856 4.130394 4.667181 21 C 5.991568 3.895758 6.110742 4.184721 1.343617 22 C 1.713997 6.006532 10.152653 5.140945 5.868034 23 C 7.504397 3.592591 1.338642 4.991374 5.026119 24 C 3.981843 7.627277 11.122455 5.181399 6.577454 25 C 7.079512 5.458045 6.680693 3.998567 2.089833 26 C 4.709718 8.723507 12.430546 6.552857 7.718419 27 C 4.973957 8.044463 11.051935 4.886398 6.628939 28 C 6.083955 9.996156 13.529215 7.469534 8.725515 29 C 6.292213 9.407394 12.269236 6.054024 7.774784 30 C 6.770330 10.309822 13.462005 7.260716 8.756215 31 C 8.195791 11.699732 14.718394 8.483842 9.988133 32 H 2.773209 2.301658 6.067316 3.305476 4.112093 33 H 3.276242 3.909828 7.447697 2.597006 2.071461 34 H 3.443781 2.337063 6.345364 3.354391 2.060184 35 H 4.376158 4.921444 6.925281 2.528013 5.182901 36 H 4.786610 3.864809 5.430223 3.102313 5.174724 37 H 3.818466 4.556779 7.050353 3.849009 5.939776 38 H 5.210852 4.623525 6.405922 0.976872 2.422337 39 H 6.475429 4.492637 4.499822 2.312731 3.825501 40 H 6.939668 2.571506 2.608281 5.839040 5.274351 41 H 8.369755 5.195706 2.596623 4.750638 5.453016 42 H 5.914845 3.514485 6.103494 4.860000 2.133178 43 H 2.449661 6.821655 11.115352 6.185550 6.694448 44 H 8.006548 6.462487 7.197114 4.593814 3.131118 45 H 4.442257 8.703032 12.673938 7.055547 7.981790 46 H 4.898006 7.416069 10.122780 3.949021 5.958121 47 H 6.786470 10.858737 14.526085 8.511565 9.640258 48 H 7.115302 9.881348 12.383369 6.203681 8.067267 6 7 8 9 10 6 N 0.000000 7 N 5.043766 0.000000 8 N 6.932497 2.254390 0.000000 9 N 7.610025 10.586641 12.593003 0.000000 10 C 3.223999 2.979994 4.491066 10.362474 0.000000 11 C 2.493729 4.451829 5.939927 10.043801 1.563438 12 C 3.572063 2.425371 3.607504 10.404653 1.547340 13 C 4.664986 3.458028 4.413897 11.804592 1.535097 14 C 3.025395 5.381867 7.017212 10.096473 2.552546 15 C 1.296946 4.869105 6.489599 8.869490 2.558027 16 C 5.510816 4.371362 4.736401 12.907203 2.578968 17 C 5.496052 3.730304 4.705038 12.193027 2.546914 18 C 1.376955 5.940884 7.732630 6.866011 4.436858 19 C 6.841003 5.303135 5.295699 14.201729 3.868527 20 C 6.829409 4.773894 5.263636 13.544611 3.842830 21 C 6.040947 2.199199 1.322254 12.219596 3.596674 22 C 2.313816 6.441385 7.943352 7.777965 4.817639 23 C 7.388747 5.446774 5.519548 14.470180 4.334156 24 C 2.452334 6.636360 8.560135 5.395919 5.540073 25 C 6.355997 1.324024 1.353011 11.610666 4.125042 26 C 3.741438 7.825329 9.644949 4.833018 6.834272 27 C 2.827049 6.412281 8.508207 4.836251 5.586667 28 C 4.875402 8.669962 10.554086 3.510520 7.928242 29 C 4.211801 7.414315 9.522568 3.513773 6.877446 30 C 5.069901 8.491641 10.503363 2.592264 7.953217 31 C 6.465241 9.616661 11.630443 1.162881 9.269218 32 H 3.328772 4.973088 6.105006 10.937484 2.144789 33 H 2.942947 2.720022 4.164948 9.429565 2.157683 34 H 4.067480 3.302555 3.922650 11.105026 2.194290 35 H 2.790120 5.276950 7.151613 9.306177 2.825959 36 H 4.061749 5.517064 6.973284 11.057139 2.765987 37 H 3.263029 6.384852 7.980729 10.149138 3.502616 38 H 3.768009 1.906960 4.025202 9.669714 1.934635 39 H 5.269070 3.543599 4.904721 11.485714 2.702228 40 H 7.570956 6.147616 5.873579 15.043026 4.732026 41 H 7.574375 5.340913 5.832637 13.952685 4.712822 42 H 6.408139 3.228518 2.151014 12.855792 4.002530 43 H 3.357286 7.299604 8.689356 7.749798 5.838061 44 H 7.050500 2.103645 2.149418 11.739528 4.961151 45 H 4.104316 8.254919 9.924000 5.634730 7.133679 46 H 2.443389 5.656647 7.829311 5.658226 4.794088 47 H 5.842940 9.626871 11.439072 3.489561 8.911947 48 H 4.842090 7.538140 9.699242 3.495461 7.198622 11 12 13 14 15 11 C 0.000000 12 C 2.547500 0.000000 13 C 2.524410 2.532170 0.000000 14 C 1.531206 3.905191 3.067208 0.000000 15 C 1.505338 2.909942 3.873313 2.486498 0.000000 16 C 3.146246 3.118987 1.395130 3.798580 4.482806 17 C 3.577234 3.633647 1.397159 3.639723 4.922746 18 C 3.674582 4.446740 5.907250 4.278548 2.220788 19 C 4.427679 4.419895 2.451285 4.817432 5.820850 20 C 4.747865 4.803024 2.442011 4.686885 6.173224 21 C 4.908413 2.535638 3.623225 6.119776 5.441593 22 C 3.915392 4.588954 6.197720 4.755498 2.439722 23 C 5.069300 5.096562 2.799218 5.170055 6.528208 24 C 4.937714 5.561009 7.037983 5.329623 3.583057 25 C 5.641511 3.476030 4.259439 6.567258 6.132519 26 C 6.168793 6.711119 8.338753 6.598639 4.730759 27 C 5.213396 5.790756 7.038201 5.379248 4.116929 28 C 7.358547 7.832246 9.437290 7.673668 5.977104 29 C 6.575009 7.056754 8.305643 6.649515 5.502317 30 C 7.539589 7.989316 9.429148 7.702036 6.306148 31 C 8.913964 9.309244 10.726253 9.008444 7.717062 32 H 1.094827 2.816619 2.630785 2.153667 2.108904 33 H 2.788088 1.093089 3.466782 4.140251 2.566364 34 H 2.773040 1.089916 2.824932 4.240543 3.141001 35 H 2.162807 4.180839 3.537694 1.090763 2.738872 36 H 2.172576 4.239028 2.691847 1.093035 3.442028 37 H 2.165295 4.704648 4.008624 1.093159 2.719855 38 H 3.222622 2.404514 2.744249 3.784979 3.743257 39 H 3.770529 3.853649 2.128021 3.666130 4.950333 40 H 5.134109 5.109521 3.427302 5.586190 6.458186 41 H 5.635987 5.707374 3.427777 5.402002 7.034259 42 H 5.101513 2.877332 3.913669 6.396990 5.638232 43 H 4.950573 5.468655 7.201328 5.796251 3.500145 44 H 6.488244 4.458888 5.064764 7.282633 6.963721 45 H 6.356799 6.900753 8.614047 6.900936 4.862168 46 H 4.555595 5.174888 6.182556 4.623219 3.703835 47 H 8.300014 8.742704 10.425946 8.646833 6.875934 48 H 7.037662 7.479042 8.548669 6.983051 6.132927 16 17 18 19 20 16 C 0.000000 17 C 2.371041 0.000000 18 C 6.639015 6.818985 0.000000 19 C 1.384986 2.783087 7.997523 0.000000 20 C 2.757849 1.391201 8.152432 2.424615 0.000000 21 C 3.803462 4.275519 6.821154 4.565299 4.970770 22 C 6.662266 7.301791 1.373378 8.014533 8.566816 23 C 2.369413 2.387316 8.647996 1.387538 1.386644 24 C 7.909537 7.791767 1.470351 9.259554 9.159111 25 C 4.963134 4.348175 7.208598 5.648088 5.100650 26 C 9.129328 9.153942 2.511428 10.493208 10.517900 27 C 8.096244 7.558755 2.480597 9.396508 8.929067 28 C 10.320751 10.141917 3.780403 11.676752 11.518588 29 C 9.415652 8.722803 3.760251 10.698072 10.082196 30 C 10.455997 9.955572 4.273774 11.776743 11.327717 31 C 11.799899 11.169942 5.703137 13.105689 12.531883 32 H 2.722311 3.860811 4.310096 3.955297 4.824543 33 H 4.147701 4.488668 3.612045 5.480048 5.747767 34 H 2.900688 4.112434 4.800452 4.174787 5.108341 35 H 4.535323 3.850495 4.085702 5.553909 4.994797 36 H 3.329876 3.013831 5.344873 4.110480 3.846890 37 H 4.509936 4.641905 4.300376 5.469701 5.578778 38 H 4.038119 2.908674 4.914257 5.094795 4.232159 39 H 3.350013 1.084230 6.608820 3.867220 2.151198 40 H 2.153199 3.866433 8.647837 1.083396 3.410608 41 H 3.841941 2.166174 8.923206 3.399880 1.084189 42 H 3.712177 4.749784 7.115763 4.396033 5.316637 43 H 7.584583 8.342283 2.218602 8.926384 9.594686 44 H 5.856718 4.910746 7.900389 6.443266 5.574162 45 H 9.260497 9.552932 2.744601 10.626975 10.891259 46 H 7.323012 6.591168 2.664455 8.578949 7.950468 47 H 11.257660 11.175654 4.657459 12.622411 12.551139 48 H 9.749023 8.798037 4.628497 10.976284 10.123898 21 22 23 24 25 21 C 0.000000 22 C 6.892860 0.000000 23 C 5.076846 8.855742 0.000000 24 C 7.798178 2.540454 9.795904 0.000000 25 C 2.089366 7.642863 5.684359 7.877167 0.000000 26 C 8.869990 3.033369 11.103011 1.402744 9.017608 27 C 7.915156 3.774756 9.741193 1.402897 7.636366 28 C 9.892142 4.416056 12.201678 2.424817 9.821666 29 C 9.042849 4.957465 10.971754 2.424956 8.565871 30 C 9.976080 5.222365 12.148747 2.803659 9.621291 31 C 11.194430 6.628162 13.416162 4.233041 10.686089 32 H 4.953785 4.216678 4.838023 5.688731 6.043296 33 H 3.210425 3.817603 6.137807 4.633614 3.865280 34 H 2.652518 4.630391 5.107902 6.057162 4.138419 35 H 6.389385 4.858699 5.721070 4.886210 6.504445 36 H 6.141043 5.781033 4.305391 6.391955 6.579710 37 H 7.006543 4.634162 5.922321 5.360830 7.586908 38 H 3.654002 5.658320 5.141680 5.593847 3.118069 39 H 4.633034 7.281727 3.375945 7.411172 4.249631 40 H 5.096624 8.514244 2.161994 9.974733 6.412124 41 H 5.741630 9.440921 2.143896 9.832847 5.553064 42 H 1.081283 6.982900 5.141188 8.211181 3.149075 43 H 7.634908 1.080607 9.830126 2.949260 8.449431 44 H 3.134648 8.450261 6.291434 8.423317 1.081371 45 H 9.054997 2.738594 11.354710 2.163889 9.429930 46 H 7.280568 4.033685 8.827139 2.145386 6.899103 47 H 10.763106 5.079091 13.196856 3.408774 10.750749 48 H 9.342571 5.898976 11.117492 3.409047 8.636063 26 27 28 29 30 26 C 0.000000 27 C 2.414512 0.000000 28 C 1.384977 2.788890 0.000000 29 C 2.788156 1.385786 2.425574 0.000000 30 C 2.412807 2.413078 1.402769 1.401694 0.000000 31 C 3.719038 3.720855 2.453173 2.454583 1.429384 32 H 6.810673 6.136980 8.077118 7.515683 8.391940 33 H 5.731168 4.919563 6.827032 6.159215 7.017275 34 H 7.101255 6.491409 8.313471 7.797468 8.627291 35 H 6.214615 4.683478 7.155096 5.868085 7.012507 36 H 7.679608 6.362836 8.737671 7.601046 8.709592 37 H 6.507541 5.566307 7.607548 6.816165 7.748388 38 H 6.928070 5.224022 7.774347 6.296610 7.505086 39 H 8.801432 6.999089 9.680852 8.069669 9.361037 40 H 11.150313 10.220497 12.383421 11.550068 12.573245 41 H 11.215682 9.472687 12.142856 10.546843 11.844306 42 H 9.217673 8.488875 10.321572 9.674286 10.535258 43 H 2.927730 4.319982 4.263075 5.321174 5.303856 44 H 9.560269 8.029908 10.248923 8.832638 9.919964 45 H 1.085284 3.404161 2.131808 3.873328 3.390014 46 H 3.392112 1.084306 3.873088 2.150058 3.400713 47 H 2.148168 3.873765 1.084895 3.407632 2.157536 48 H 3.873170 2.148797 3.407793 1.085029 2.156455 31 32 33 34 35 31 C 0.000000 32 H 9.792358 0.000000 33 H 8.333981 3.244253 0.000000 34 H 9.986268 2.611179 1.780634 0.000000 35 H 8.254978 3.059230 4.247741 4.744740 0.000000 36 H 9.988681 2.502373 4.708201 4.529819 1.776966 37 H 9.058798 2.480176 4.846159 4.885756 1.774893 38 H 8.669339 4.035097 2.594382 3.455150 3.482275 39 H 10.506187 4.322892 4.515118 4.562321 3.558218 40 H 13.929349 4.476083 6.161409 4.661471 6.418991 41 H 12.984733 5.808014 6.599667 6.105769 5.563531 42 H 11.800765 4.916217 3.601714 2.555172 6.825352 43 H 6.639135 5.151245 4.659624 5.414863 5.914907 44 H 10.884335 6.975566 4.757019 5.190376 7.098900 45 H 4.583030 6.844025 5.938863 7.129941 6.676568 46 H 4.601676 5.564216 4.423567 5.972507 3.831404 47 H 2.672881 8.957245 7.719508 9.159343 8.172902 48 H 2.675306 8.044121 6.647459 8.314386 6.089424 36 37 38 39 40 36 H 0.000000 37 H 1.773231 0.000000 38 H 3.988886 4.819419 0.000000 39 H 3.184614 4.725277 2.406755 0.000000 40 H 4.907460 6.105931 6.075034 4.950515 0.000000 41 H 4.525481 6.293654 4.779041 2.504699 4.298139 42 H 6.400544 7.184327 4.485177 5.290990 4.711154 43 H 6.817303 5.595193 6.652655 8.342260 9.358986 44 H 7.267268 8.332207 3.645312 4.645015 7.242833 45 H 7.988275 6.712896 7.460827 9.312038 11.195174 46 H 5.533239 4.959438 4.305795 5.976647 9.455042 47 H 9.722718 8.518556 8.807753 10.740373 13.291655 48 H 7.849009 7.234700 6.378107 8.038878 11.886334 41 42 43 44 45 41 H 0.000000 42 H 6.177918 0.000000 43 H 10.487385 7.655920 0.000000 44 H 5.839036 4.165617 9.257077 0.000000 45 H 11.660417 9.281278 2.269931 10.056400 0.000000 46 H 8.448907 7.916014 4.785910 7.270345 4.295205 47 H 13.196488 11.146955 4.716047 11.184087 2.456557 48 H 10.483908 10.062801 6.342444 8.780957 4.958313 46 47 48 46 H 0.000000 47 H 4.957975 0.000000 48 H 2.484898 4.302226 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2718584 0.0628884 0.0596868 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.9946447902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.005476 -0.006151 -0.005775 Rot= 1.000000 0.000458 0.000095 -0.000384 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3459 3164. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1638 1443. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19878770 A.U. after 10 cycles NFock= 10 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 0.000015590 -0.000018439 -0.000085475 2 9 -0.000186797 0.000600676 -0.000046926 3 9 -0.000339785 -0.000066544 -0.000079506 4 8 0.000174035 -0.001238955 0.000153185 5 7 -0.000203351 0.000285430 -0.000001157 6 7 0.000359026 0.000183919 -0.000161139 7 7 -0.000192058 0.000023970 -0.000210668 8 7 -0.000422505 0.000682871 0.000092200 9 7 0.000050437 0.000013752 -0.000037232 10 6 0.000066414 -0.000537100 -0.000298878 11 6 -0.000054937 0.000250741 0.000104625 12 6 0.000337120 -0.000343273 -0.000343721 13 6 -0.000071899 0.000093502 -0.000082385 14 6 0.000106567 0.000210548 0.000043916 15 6 -0.000118311 0.000043231 0.000092398 16 6 0.000103679 -0.000118504 0.000357905 17 6 0.000105770 0.000300102 0.000337884 18 6 -0.000149355 -0.000129937 -0.000230568 19 6 -0.000223080 -0.000010215 -0.000096410 20 6 -0.000256213 0.000019867 -0.000054713 21 6 0.000320723 0.000022647 -0.000678301 22 6 -0.000078691 0.000013722 0.000113152 23 6 0.000547087 0.000117587 0.000147695 24 6 -0.000144072 0.000044722 -0.000150801 25 6 -0.000263537 -0.000485395 0.000879998 26 6 -0.000064288 -0.000011178 0.000012579 27 6 -0.000095088 -0.000170977 0.000381338 28 6 0.000128381 0.000065560 -0.000129245 29 6 0.000155820 0.000067982 -0.000108403 30 6 -0.000069386 -0.000048898 0.000108945 31 6 -0.000000039 0.000006132 0.000014718 32 1 0.000284738 0.000001060 -0.000257288 33 1 0.000006657 0.000020945 0.000161644 34 1 -0.000266781 -0.000186586 0.000172991 35 1 0.000026130 -0.000034528 -0.000136612 36 1 0.000044466 -0.000008586 -0.000012826 37 1 0.000046266 -0.000005077 -0.000017751 38 1 0.000549844 0.000599018 0.000185895 39 1 -0.000164485 -0.000291496 -0.000160157 40 1 0.000028865 -0.000029337 -0.000012216 41 1 0.000055123 0.000000628 0.000023477 42 1 -0.000001236 0.000093039 -0.000040580 43 1 -0.000081825 0.000012228 0.000015703 44 1 -0.000020558 -0.000059492 0.000074439 45 1 0.000018165 0.000019865 -0.000034271 46 1 -0.000020464 0.000022975 -0.000043975 47 1 -0.000028208 -0.000001512 -0.000014348 48 1 -0.000013954 -0.000020689 0.000050865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238955 RMS 0.000238771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001219143 RMS 0.000267301 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= 4.45D-05 DEPred=-7.06D-05 R=-6.31D-01 Trust test=-6.31D-01 RLast= 1.51D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00218 0.00252 0.00356 0.00659 0.00703 Eigenvalues --- 0.01063 0.01160 0.01237 0.01379 0.01672 Eigenvalues --- 0.01679 0.01693 0.01693 0.01784 0.01796 Eigenvalues --- 0.01969 0.02061 0.02065 0.02128 0.02135 Eigenvalues --- 0.02154 0.02169 0.02171 0.02172 0.02182 Eigenvalues --- 0.02204 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02260 0.02268 0.02273 0.02362 0.02431 Eigenvalues --- 0.02486 0.02531 0.02559 0.03719 0.04585 Eigenvalues --- 0.04817 0.05030 0.05434 0.05609 0.05685 Eigenvalues --- 0.05769 0.06415 0.06919 0.09276 0.12709 Eigenvalues --- 0.14764 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16865 Eigenvalues --- 0.16924 0.17987 0.18356 0.21595 0.22040 Eigenvalues --- 0.22364 0.22631 0.23247 0.23591 0.23720 Eigenvalues --- 0.23931 0.24043 0.24580 0.24668 0.24992 Eigenvalues --- 0.24995 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26248 0.27233 0.27894 0.28999 Eigenvalues --- 0.29327 0.29606 0.31886 0.33270 0.34185 Eigenvalues --- 0.34439 0.34440 0.34457 0.34727 0.34856 Eigenvalues --- 0.35320 0.35392 0.35403 0.35440 0.35483 Eigenvalues --- 0.35505 0.35598 0.35727 0.35829 0.35856 Eigenvalues --- 0.35939 0.38638 0.40944 0.41548 0.42299 Eigenvalues --- 0.42756 0.43003 0.44581 0.45272 0.45325 Eigenvalues --- 0.46572 0.46620 0.47153 0.47390 0.47558 Eigenvalues --- 0.47599 0.48004 0.48130 0.48781 0.51790 Eigenvalues --- 0.52067 0.53631 0.55041 0.56385 0.58033 Eigenvalues --- 0.60755 0.64993 1.25943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.02108503D-04. DidBck=T Rises=T En-DIIS coefs: 0.44039 0.55961 Iteration 1 RMS(Cart)= 0.03511128 RMS(Int)= 0.00031960 Iteration 2 RMS(Cart)= 0.00058142 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31209 -0.00012 0.00062 -0.00122 -0.00060 3.31149 R2 3.23899 -0.00014 0.00066 -0.00130 -0.00065 3.23834 R3 2.55922 -0.00021 0.00065 -0.00128 -0.00062 2.55859 R4 2.52967 0.00036 -0.00100 0.00196 0.00096 2.53063 R5 2.65210 -0.00014 -0.00131 0.00217 0.00086 2.65296 R6 1.84602 0.00048 -0.00003 0.00039 0.00036 1.84638 R7 2.55322 -0.00027 -0.00074 0.00112 0.00038 2.55360 R8 2.73638 0.00082 -0.00028 0.00128 0.00100 2.73738 R9 2.53907 0.00012 0.00096 -0.00159 -0.00063 2.53844 R10 2.45087 0.00021 -0.00086 0.00161 0.00075 2.45162 R11 2.60207 -0.00021 -0.00080 0.00123 0.00043 2.60250 R12 2.50204 0.00022 0.00038 -0.00052 -0.00014 2.50190 R13 2.49870 -0.00011 -0.00151 0.00254 0.00103 2.49973 R14 2.55682 -0.00039 -0.00079 0.00109 0.00031 2.55713 R15 2.19753 0.00006 -0.00022 0.00040 0.00018 2.19770 R16 2.95447 -0.00043 -0.00065 0.00053 -0.00012 2.95435 R17 2.92405 0.00005 -0.00041 0.00078 0.00037 2.92442 R18 2.90091 0.00021 -0.00011 0.00046 0.00035 2.90127 R19 2.89356 0.00000 -0.00027 0.00048 0.00021 2.89377 R20 2.84468 -0.00019 -0.00056 0.00075 0.00019 2.84487 R21 2.06892 -0.00035 0.00042 -0.00111 -0.00069 2.06824 R22 2.06564 0.00003 0.00017 -0.00026 -0.00009 2.06555 R23 2.05964 0.00032 0.00033 -0.00024 0.00009 2.05973 R24 2.63641 0.00018 -0.00023 0.00055 0.00032 2.63673 R25 2.64025 -0.00003 -0.00037 0.00063 0.00026 2.64051 R26 2.06124 0.00010 -0.00001 0.00013 0.00012 2.06136 R27 2.06554 -0.00003 0.00006 -0.00015 -0.00008 2.06545 R28 2.06577 0.00002 0.00009 -0.00014 -0.00005 2.06572 R29 2.61724 0.00009 -0.00005 0.00017 0.00011 2.61736 R30 2.62899 0.00010 -0.00014 0.00032 0.00018 2.62917 R31 2.04890 -0.00009 0.00006 -0.00021 -0.00014 2.04876 R32 2.59531 0.00014 0.00009 -0.00006 0.00003 2.59534 R33 2.77856 -0.00010 -0.00022 0.00028 0.00006 2.77862 R34 2.62207 -0.00014 -0.00002 -0.00008 -0.00010 2.62197 R35 2.04732 -0.00002 -0.00011 0.00017 0.00006 2.04738 R36 2.62038 -0.00012 -0.00006 0.00001 -0.00005 2.62033 R37 2.04882 -0.00004 -0.00009 0.00012 0.00003 2.04885 R38 2.04333 -0.00007 0.00008 -0.00020 -0.00013 2.04320 R39 2.04205 -0.00004 -0.00017 0.00025 0.00008 2.04214 R40 2.65080 0.00003 -0.00060 0.00106 0.00047 2.65127 R41 2.65109 -0.00027 -0.00075 0.00108 0.00033 2.65142 R42 2.04349 -0.00009 -0.00018 0.00022 0.00004 2.04353 R43 2.61723 0.00011 0.00009 -0.00006 0.00002 2.61725 R44 2.05089 -0.00004 0.00025 -0.00047 -0.00022 2.05066 R45 2.61876 0.00015 0.00018 -0.00021 -0.00002 2.61873 R46 2.04904 0.00004 0.00028 -0.00045 -0.00017 2.04888 R47 2.65085 -0.00013 -0.00055 0.00086 0.00031 2.65116 R48 2.05015 -0.00003 0.00005 -0.00011 -0.00007 2.05009 R49 2.64882 -0.00004 -0.00038 0.00062 0.00024 2.64906 R50 2.05041 -0.00006 0.00002 -0.00009 -0.00007 2.05033 R51 2.70114 0.00006 0.00054 -0.00089 -0.00035 2.70080 A1 1.56123 -0.00005 -0.00085 0.00140 0.00055 1.56178 A2 1.87409 0.00036 0.00023 0.00043 0.00066 1.87474 A3 2.09549 0.00098 0.00017 0.00116 0.00133 2.09682 A4 1.90930 -0.00034 -0.00049 0.00034 -0.00015 1.90915 A5 2.27773 -0.00064 0.00028 -0.00145 -0.00117 2.27656 A6 1.95956 -0.00019 0.00024 -0.00068 -0.00044 1.95912 A7 1.79312 -0.00023 -0.00133 0.00195 0.00063 1.79374 A8 1.79241 -0.00074 -0.00189 0.00205 0.00017 1.79258 A9 1.87585 -0.00110 -0.00150 -0.00013 -0.00163 1.87422 A10 1.90498 0.00069 -0.00000 0.00151 0.00151 1.90649 A11 1.93086 0.00055 0.00120 0.00021 0.00141 1.93227 A12 1.91906 0.00020 0.00005 -0.00042 -0.00038 1.91868 A13 1.90440 0.00088 0.00043 0.00118 0.00160 1.90600 A14 1.92800 -0.00122 -0.00020 -0.00229 -0.00249 1.92552 A15 1.93972 -0.00002 -0.00112 0.00168 0.00056 1.94028 A16 1.97083 -0.00014 -0.00147 0.00186 0.00039 1.97122 A17 1.85416 0.00014 0.00086 -0.00051 0.00034 1.85451 A18 1.91879 0.00002 -0.00062 0.00065 0.00003 1.91882 A19 1.90351 0.00002 0.00186 -0.00273 -0.00087 1.90263 A20 1.87356 -0.00001 0.00074 -0.00129 -0.00055 1.87301 A21 1.94700 0.00084 0.00041 0.00079 0.00119 1.94819 A22 1.89196 0.00009 0.00141 -0.00037 0.00104 1.89300 A23 1.87971 -0.00060 -0.00055 -0.00175 -0.00229 1.87742 A24 1.89154 -0.00011 -0.00090 0.00270 0.00179 1.89333 A25 1.94494 -0.00033 -0.00079 -0.00042 -0.00120 1.94374 A26 1.90781 0.00012 0.00050 -0.00102 -0.00052 1.90729 A27 2.15102 -0.00039 0.00045 -0.00135 -0.00090 2.15012 A28 2.10341 0.00049 -0.00040 0.00143 0.00102 2.10443 A29 2.02871 -0.00010 -0.00004 -0.00004 -0.00008 2.02862 A30 1.92015 0.00014 -0.00173 0.00332 0.00159 1.92174 A31 1.93131 0.00002 0.00013 -0.00017 -0.00004 1.93126 A32 1.92111 -0.00001 0.00043 -0.00078 -0.00035 1.92077 A33 1.90099 -0.00008 0.00040 -0.00086 -0.00046 1.90053 A34 1.89757 -0.00007 0.00032 -0.00072 -0.00040 1.89717 A35 1.89208 -0.00001 0.00048 -0.00086 -0.00038 1.89170 A36 1.98103 0.00014 0.00048 -0.00063 -0.00014 1.98089 A37 2.11047 -0.00022 0.00022 -0.00073 -0.00050 2.10997 A38 2.19137 0.00009 -0.00065 0.00125 0.00060 2.19197 A39 2.08294 -0.00002 0.00003 -0.00009 -0.00006 2.08287 A40 2.04126 -0.00001 -0.00002 0.00002 -0.00001 2.04125 A41 2.15899 0.00003 -0.00001 0.00008 0.00007 2.15906 A42 2.13413 0.00002 -0.00010 0.00020 0.00011 2.13423 A43 2.05147 0.00022 -0.00111 0.00244 0.00133 2.05280 A44 2.09757 -0.00024 0.00120 -0.00265 -0.00145 2.09611 A45 1.99931 0.00008 -0.00024 0.00054 0.00029 1.99961 A46 2.07494 -0.00013 -0.00125 0.00198 0.00073 2.07567 A47 2.20892 0.00005 0.00149 -0.00251 -0.00103 2.20789 A48 2.04958 -0.00004 0.00034 -0.00065 -0.00031 2.04927 A49 2.11135 0.00000 0.00014 -0.00024 -0.00010 2.11124 A50 2.12226 0.00003 -0.00048 0.00090 0.00042 2.12267 A51 2.06824 0.00001 0.00050 -0.00087 -0.00037 2.06787 A52 2.12260 -0.00005 0.00033 -0.00068 -0.00035 2.12225 A53 2.09234 0.00004 -0.00083 0.00155 0.00072 2.09306 A54 1.92758 0.00066 0.00152 -0.00159 -0.00007 1.92751 A55 2.14406 -0.00026 -0.00039 0.00032 -0.00007 2.14399 A56 2.21153 -0.00041 -0.00113 0.00126 0.00013 2.21165 A57 1.92362 0.00002 0.00037 -0.00063 -0.00026 1.92336 A58 2.10791 -0.00008 0.00012 -0.00037 -0.00025 2.10766 A59 2.25164 0.00006 -0.00049 0.00100 0.00051 2.25216 A60 2.07002 -0.00004 0.00025 -0.00048 -0.00023 2.06979 A61 2.08645 -0.00003 0.00045 -0.00081 -0.00036 2.08609 A62 2.12672 0.00007 -0.00069 0.00129 0.00059 2.12731 A63 2.12693 0.00013 0.00131 -0.00207 -0.00076 2.12617 A64 2.08339 -0.00008 -0.00115 0.00187 0.00073 2.08412 A65 2.07286 -0.00005 -0.00016 0.00020 0.00004 2.07290 A66 2.00234 0.00065 0.00218 -0.00276 -0.00058 2.00175 A67 2.12334 -0.00030 -0.00081 0.00093 0.00013 2.12347 A68 2.15750 -0.00034 -0.00137 0.00183 0.00046 2.15795 A69 2.10965 0.00003 0.00014 -0.00019 -0.00005 2.10960 A70 2.09991 0.00000 -0.00046 0.00081 0.00036 2.10026 A71 2.07359 -0.00003 0.00031 -0.00061 -0.00030 2.07329 A72 2.10864 0.00005 -0.00039 0.00076 0.00036 2.10901 A73 2.07090 0.00001 -0.00122 0.00216 0.00094 2.07183 A74 2.10365 -0.00006 0.00161 -0.00292 -0.00130 2.10234 A75 2.09229 -0.00001 0.00059 -0.00102 -0.00044 2.09185 A76 2.10091 -0.00000 0.00069 -0.00120 -0.00051 2.10039 A77 2.08998 0.00001 -0.00127 0.00222 0.00095 2.09093 A78 2.09301 0.00001 0.00107 -0.00186 -0.00079 2.09223 A79 2.10056 -0.00002 0.00019 -0.00037 -0.00017 2.10038 A80 2.08961 0.00001 -0.00127 0.00223 0.00096 2.09058 A81 2.08989 -0.00003 -0.00125 0.00212 0.00088 2.09077 A82 2.09499 0.00003 0.00043 -0.00071 -0.00028 2.09471 A83 2.09830 0.00001 0.00081 -0.00141 -0.00060 2.09770 A84 3.14020 0.00002 0.00004 0.00043 0.00047 3.14068 A85 3.14087 0.00001 0.00014 0.00008 0.00022 3.14109 D1 0.00614 0.00002 0.00013 0.00028 0.00041 0.00655 D2 3.12222 0.00003 0.00279 -0.00414 -0.00135 3.12087 D3 -0.00386 -0.00004 -0.00062 0.00023 -0.00039 -0.00425 D4 3.13198 -0.00003 -0.00043 0.00022 -0.00021 3.13177 D5 -2.78551 0.00062 0.00756 -0.00354 0.00402 -2.78149 D6 -0.70484 0.00062 0.00675 -0.00328 0.00347 -0.70137 D7 1.42009 -0.00009 0.00727 -0.00500 0.00227 1.42236 D8 3.10602 0.00003 0.00034 0.00012 0.00047 3.10649 D9 -0.00044 0.00007 0.00141 -0.00123 0.00019 -0.00025 D10 -1.00222 -0.00014 0.00010 0.00060 0.00070 -1.00152 D11 1.07913 0.00029 0.00014 0.00416 0.00430 1.08343 D12 3.14146 0.00015 0.00119 0.00181 0.00299 -3.13873 D13 2.09578 -0.00018 -0.00125 0.00234 0.00108 2.09687 D14 -2.10605 0.00025 -0.00121 0.00590 0.00468 -2.10137 D15 -0.04372 0.00011 -0.00016 0.00354 0.00338 -0.04035 D16 -0.00471 -0.00010 -0.00148 0.00101 -0.00047 -0.00518 D17 -3.14071 0.00000 -0.00161 0.00265 0.00104 -3.13967 D18 -3.10631 -0.00009 -0.00026 -0.00060 -0.00086 -3.10717 D19 0.04088 0.00001 -0.00039 0.00104 0.00066 0.04153 D20 -0.00658 0.00000 0.00040 -0.00071 -0.00031 -0.00688 D21 -3.12127 0.00000 -0.00241 0.00399 0.00158 -3.11970 D22 0.00356 -0.00004 -0.00092 0.00091 -0.00000 0.00356 D23 -3.13316 0.00000 0.00015 -0.00014 0.00001 -3.13315 D24 0.00551 -0.00003 -0.00094 0.00109 0.00015 0.00565 D25 3.14117 -0.00002 -0.00083 0.00111 0.00028 3.14145 D26 0.00749 0.00007 0.00083 -0.00030 0.00052 0.00801 D27 -3.13996 -0.00003 0.00097 -0.00203 -0.00106 -3.14102 D28 -0.00824 -0.00002 0.00010 -0.00052 -0.00042 -0.00866 D29 3.13941 -0.00003 -0.00002 -0.00053 -0.00055 3.13886 D30 -0.91786 0.00007 0.01524 -0.01454 0.00070 -0.91716 D31 1.24783 -0.00003 0.01246 -0.01099 0.00147 1.24931 D32 -2.98623 -0.00003 0.01310 -0.01186 0.00123 -2.98500 D33 -2.98949 -0.00023 0.01610 -0.01605 0.00005 -2.98944 D34 -0.82380 -0.00033 0.01332 -0.01249 0.00082 -0.82297 D35 1.22533 -0.00033 0.01395 -0.01337 0.00058 1.22591 D36 1.17661 0.00058 0.01604 -0.01371 0.00233 1.17895 D37 -2.94088 0.00048 0.01326 -0.01015 0.00311 -2.93777 D38 -0.89176 0.00048 0.01390 -0.01103 0.00287 -0.88888 D39 1.14175 0.00096 0.01488 0.01697 0.03185 1.17360 D40 -0.93985 0.00042 0.01347 0.01523 0.02869 -0.91116 D41 -3.03977 0.00055 0.01392 0.01499 0.02891 -3.01086 D42 -3.08780 0.00016 0.01308 0.01746 0.03054 -3.05726 D43 1.11378 -0.00039 0.01167 0.01572 0.02739 1.14117 D44 -0.98614 -0.00026 0.01212 0.01548 0.02760 -0.95853 D45 -0.98491 0.00061 0.01352 0.01718 0.03070 -0.95421 D46 -3.06652 0.00006 0.01211 0.01544 0.02755 -3.03897 D47 1.11675 0.00019 0.01256 0.01520 0.02776 1.14451 D48 -3.11898 0.00025 0.02360 0.01393 0.03753 -3.08146 D49 0.03301 0.00005 0.02345 0.00882 0.03227 0.06528 D50 1.10398 0.00073 0.02446 0.01325 0.03771 1.14169 D51 -2.02721 0.00053 0.02431 0.00814 0.03245 -1.99476 D52 -1.00766 0.00067 0.02426 0.01445 0.03871 -0.96895 D53 2.14434 0.00047 0.02410 0.00934 0.03345 2.17779 D54 1.12694 -0.00013 -0.00285 0.00274 -0.00011 1.12683 D55 -0.97453 -0.00013 -0.00230 0.00177 -0.00054 -0.97507 D56 -3.06552 -0.00013 -0.00326 0.00345 0.00018 -3.06533 D57 -1.06801 0.00005 0.00032 -0.00136 -0.00105 -1.06906 D58 3.11370 0.00005 0.00086 -0.00234 -0.00148 3.11223 D59 1.02272 0.00005 -0.00010 -0.00066 -0.00076 1.02196 D60 -3.11785 0.00005 -0.00132 0.00143 0.00011 -3.11774 D61 1.06387 0.00004 -0.00078 0.00046 -0.00032 1.06355 D62 -1.02712 0.00004 -0.00174 0.00214 0.00040 -1.02671 D63 1.94198 0.00005 -0.00008 0.00005 -0.00003 1.94196 D64 -1.22836 0.00006 0.00293 -0.00497 -0.00204 -1.23039 D65 -2.16406 -0.00006 -0.00309 0.00412 0.00102 -2.16304 D66 0.94878 -0.00006 -0.00008 -0.00090 -0.00098 0.94780 D67 -0.09569 -0.00004 -0.00077 0.00045 -0.00032 -0.09601 D68 3.01716 -0.00003 0.00224 -0.00457 -0.00233 3.01483 D69 0.00072 0.00025 0.00205 -0.00056 0.00150 0.00222 D70 -3.13755 -0.00010 0.00025 -0.00302 -0.00276 -3.14031 D71 3.13232 0.00045 0.00220 0.00436 0.00656 3.13888 D72 -0.00595 0.00010 0.00039 0.00190 0.00229 -0.00365 D73 3.13699 0.00007 -0.00041 0.00286 0.00245 3.13944 D74 0.00223 0.00024 0.00100 0.00342 0.00443 0.00666 D75 0.00510 -0.00012 -0.00055 -0.00190 -0.00245 0.00265 D76 -3.12966 0.00005 0.00086 -0.00133 -0.00047 -3.13014 D77 -3.13583 -0.00036 -0.00185 -0.00298 -0.00483 -3.14066 D78 0.00544 -0.00029 -0.00152 -0.00232 -0.00385 0.00159 D79 0.00251 -0.00002 -0.00008 -0.00057 -0.00066 0.00185 D80 -3.13940 0.00004 0.00024 0.00009 0.00032 -3.13908 D81 -0.00097 0.00005 0.00040 0.00061 0.00101 0.00004 D82 3.14094 0.00008 0.00037 0.00094 0.00131 -3.14093 D83 3.13362 -0.00012 -0.00106 0.00005 -0.00100 3.13261 D84 -0.00766 -0.00009 -0.00109 0.00039 -0.00070 -0.00835 D85 0.00113 0.00005 0.00099 -0.00068 0.00031 0.00144 D86 -3.13410 0.00004 0.00079 -0.00067 0.00011 -3.13398 D87 3.13741 0.00001 -0.00018 0.00048 0.00031 3.13772 D88 0.00218 -0.00000 -0.00038 0.00049 0.00011 0.00229 D89 -3.02734 -0.00003 0.00007 -0.00088 -0.00081 -3.02815 D90 0.11526 -0.00003 0.00018 -0.00113 -0.00095 0.11432 D91 0.11977 0.00001 0.00128 -0.00209 -0.00080 0.11897 D92 -3.02081 0.00001 0.00139 -0.00233 -0.00094 -3.02175 D93 3.14159 -0.00000 -0.00018 0.00031 0.00013 -3.14146 D94 0.00206 -0.00005 -0.00009 -0.00085 -0.00095 0.00111 D95 0.00032 -0.00007 -0.00051 -0.00035 -0.00085 -0.00053 D96 -3.13921 -0.00012 -0.00042 -0.00152 -0.00194 -3.14114 D97 3.14088 -0.00001 0.00003 -0.00034 -0.00032 3.14056 D98 -0.00279 0.00003 -0.00006 0.00084 0.00078 -0.00202 D99 -0.00102 -0.00004 0.00006 -0.00067 -0.00062 -0.00164 D100 3.13848 0.00001 -0.00003 0.00050 0.00048 3.13896 D101 -3.13496 -0.00000 0.00022 -0.00047 -0.00025 -3.13520 D102 0.01586 -0.00000 0.00063 -0.00118 -0.00055 0.01530 D103 0.00564 -0.00000 0.00011 -0.00023 -0.00011 0.00552 D104 -3.12674 -0.00000 0.00052 -0.00094 -0.00042 -3.12715 D105 3.13592 0.00000 -0.00032 0.00063 0.00031 3.13624 D106 -0.00383 0.00001 -0.00036 0.00074 0.00039 -0.00345 D107 -0.00469 0.00000 -0.00022 0.00040 0.00018 -0.00451 D108 3.13873 0.00000 -0.00026 0.00051 0.00025 3.13899 D109 -0.00271 0.00000 0.00007 -0.00011 -0.00004 -0.00275 D110 -3.14004 0.00000 0.00018 -0.00029 -0.00010 -3.14015 D111 3.12981 0.00000 -0.00034 0.00060 0.00026 3.13007 D112 -0.00753 0.00000 -0.00023 0.00042 0.00020 -0.00733 D113 0.00083 0.00000 0.00014 -0.00024 -0.00010 0.00074 D114 -3.13948 -0.00000 -0.00001 -0.00001 -0.00002 -3.13950 D115 3.14056 -0.00000 0.00018 -0.00035 -0.00017 3.14039 D116 0.00025 -0.00000 0.00003 -0.00011 -0.00009 0.00016 D117 -0.00125 0.00000 -0.00015 0.00027 0.00012 -0.00112 D118 -3.14111 0.00000 0.00004 0.00000 0.00004 -3.14108 D119 3.13611 -0.00000 -0.00026 0.00044 0.00019 3.13630 D120 -0.00375 0.00000 -0.00007 0.00017 0.00010 -0.00365 D121 0.00218 -0.00000 0.00004 -0.00010 -0.00006 0.00212 D122 -3.14115 -0.00000 -0.00014 0.00017 0.00003 -3.14111 D123 -3.14069 0.00000 0.00019 -0.00033 -0.00014 -3.14082 D124 -0.00083 -0.00000 0.00001 -0.00006 -0.00005 -0.00087 Item Value Threshold Converged? Maximum Force 0.001219 0.000002 NO RMS Force 0.000267 0.000001 NO Maximum Displacement 0.223694 0.000006 NO RMS Displacement 0.035152 0.000004 NO Predicted change in Energy=-1.025983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752528 -1.721315 2.581616 2 9 0 -3.577539 -1.064855 1.752720 3 9 0 -7.002890 -1.105319 -1.434588 4 8 0 -0.860766 0.264679 -1.265834 5 7 0 -2.122816 2.042075 0.711140 6 7 0 1.547014 -1.025752 0.246735 7 7 0 -1.812769 2.745783 -0.400027 8 7 0 -3.501706 3.743213 0.710525 9 7 0 8.634484 0.974470 -1.675101 10 6 0 -1.551223 -0.214460 -0.141293 11 6 0 -0.887700 -1.568232 0.272444 12 6 0 -1.422022 0.810315 1.011100 13 6 0 -3.029869 -0.457949 -0.475083 14 6 0 -0.806784 -2.530435 -0.916060 15 6 0 0.476856 -1.390520 0.882979 16 6 0 -3.969073 -0.868575 0.471566 17 6 0 -3.503456 -0.278336 -1.777346 18 6 0 2.651165 -0.977311 1.068403 19 6 0 -5.304825 -1.092711 0.181944 20 6 0 -4.835043 -0.491238 -2.119771 21 6 0 -3.132426 2.649413 1.356310 22 6 0 2.406362 -1.322945 2.374857 23 6 0 -5.716206 -0.895511 -1.128398 24 6 0 3.944050 -0.569484 0.499061 25 6 0 -2.670347 3.753530 -0.357095 26 6 0 5.131542 -0.627023 1.244000 27 6 0 3.999107 -0.108034 -0.824814 28 6 0 6.337653 -0.230785 0.690387 29 6 0 5.200680 0.289787 -1.389021 30 6 0 6.379944 0.232139 -0.633295 31 6 0 7.622754 0.641310 -1.208284 32 1 0 -1.534047 -2.004038 1.040662 33 1 0 -0.362936 1.040389 1.153032 34 1 0 -1.832444 0.416307 1.940796 35 1 0 -0.146573 -2.123942 -1.683382 36 1 0 -1.796957 -2.691159 -1.350057 37 1 0 -0.412264 -3.496375 -0.590093 38 1 0 -1.031637 1.224756 -1.326746 39 1 0 -2.790264 0.030051 -2.533420 40 1 0 -5.996967 -1.409051 0.953104 41 1 0 -5.190437 -0.349063 -3.134157 42 1 0 -3.552687 2.269442 2.277197 43 1 0 3.092073 -1.359104 3.209304 44 1 0 -2.686276 4.518349 -1.121427 45 1 0 5.120429 -0.992419 2.265737 46 1 0 3.081224 -0.066290 -1.400381 47 1 0 7.250971 -0.280112 1.273770 48 1 0 5.233712 0.647154 -2.412936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457297 0.000000 3 F 8.755334 4.679060 0.000000 4 O 4.620580 4.273193 6.295321 0.000000 5 N 5.092091 3.585264 6.190748 2.942844 0.000000 6 N 2.562554 5.341401 8.714014 3.122576 4.805714 7 N 5.951967 4.719078 6.545125 2.794961 1.351305 8 N 7.173601 4.920308 6.353586 4.793824 2.189796 9 N 9.354791 12.846879 15.776908 9.530534 11.070385 10 C 3.871965 2.901105 5.673352 1.403886 2.478973 11 C 2.836557 3.111244 6.365831 2.393029 3.840870 12 C 3.688406 2.951697 6.387264 2.407728 1.448559 13 C 5.024543 2.373053 4.138192 2.419191 2.912042 14 C 3.914060 4.116721 6.378994 2.817431 5.028675 15 C 1.752366 4.159402 7.835755 3.024287 4.309354 16 C 5.241469 1.353949 3.590755 3.736896 3.455133 17 C 6.260682 3.617383 3.612122 2.745964 3.671926 18 C 2.539326 6.266794 9.974073 4.396005 5.659967 19 C 6.545616 2.334872 2.344517 4.867055 4.498012 20 C 7.405206 4.111756 2.355023 4.134670 4.667752 21 C 5.974739 3.761788 6.071871 4.209873 1.343286 22 C 1.713655 6.021689 10.153486 5.142889 5.882582 23 C 7.502712 3.592132 1.339152 4.994019 4.992571 24 C 3.981150 7.641423 11.129313 5.186226 6.608486 25 C 7.094084 5.337710 6.598510 4.033915 2.090453 26 C 4.707701 8.734906 12.435757 6.557603 7.748144 27 C 4.974606 8.060071 11.063921 4.894056 6.667838 28 C 6.082108 10.006760 13.537002 7.475929 8.760471 29 C 6.292578 9.421397 12.283140 6.062750 7.817595 30 C 6.769005 10.321178 13.473348 7.268359 8.796607 31 C 8.194226 11.710043 14.731307 8.492072 10.031075 32 H 2.771804 2.359015 6.069828 3.304588 4.101983 33 H 3.303350 3.889132 7.442368 2.588527 2.072636 34 H 3.414991 2.296643 6.359409 3.354045 2.059002 35 H 4.377293 4.969908 6.936035 2.527831 5.195668 36 H 4.785241 3.929703 5.442773 3.101698 5.172836 37 H 3.816716 4.628178 7.061634 3.847506 5.940844 38 H 5.209402 4.605111 6.410674 0.977064 2.451870 39 H 6.463919 4.493285 4.499191 2.320514 3.875680 40 H 6.950197 2.571281 2.608679 5.840001 5.194022 41 H 8.358945 5.195706 2.597200 4.755350 5.469383 42 H 5.878238 3.375385 6.088535 4.880427 2.132782 43 H 2.449216 6.833151 11.114784 6.187768 6.708496 44 H 8.029402 6.342494 7.096257 4.631095 3.131728 45 H 4.439552 8.713386 12.675963 7.058823 8.005594 46 H 4.900840 7.434938 10.137559 3.958147 5.998813 47 H 6.783604 10.867468 14.532334 8.517433 9.673520 48 H 7.115911 9.895545 12.400112 6.213276 8.113209 6 7 8 9 10 6 N 0.000000 7 N 5.092241 0.000000 8 N 6.960438 2.254040 0.000000 9 N 7.610951 10.672791 12.674551 0.000000 10 C 3.226117 2.983016 4.493678 10.368932 0.000000 11 C 2.494549 4.463037 5.936024 10.046404 1.563375 12 C 3.573593 2.426933 3.607953 10.410376 1.547535 13 C 4.668113 3.427953 4.390678 11.813086 1.535284 14 C 3.025975 5.395996 7.019048 10.099408 2.553076 15 C 1.297344 4.898724 6.497223 8.870392 2.558389 16 C 5.522903 4.298011 4.641564 12.917222 2.578654 17 C 5.492065 3.728368 4.728886 12.202850 2.547933 18 C 1.377183 5.995367 7.763327 6.865593 4.439073 19 C 6.852472 5.221799 5.188140 14.213591 3.868505 20 C 6.827643 4.750786 5.264878 13.556333 3.843755 21 C 6.052698 2.198977 1.322801 12.266012 3.597886 22 C 2.314240 6.485029 7.958720 7.776231 4.818945 23 C 7.393397 5.387613 5.459250 14.482334 4.334200 24 C 2.453086 6.703754 8.607169 5.395456 5.543836 25 C 6.402521 1.323947 1.353172 11.715781 4.128432 26 C 3.741973 7.893168 9.691054 4.832860 6.837294 27 C 2.828990 6.488653 8.570389 4.835444 5.593272 28 C 4.876374 8.745189 10.611599 3.510499 7.932611 29 C 4.213742 7.496566 9.595091 3.513067 6.884714 30 C 5.070893 8.572827 10.572629 2.592174 7.958952 31 C 6.466127 9.701092 11.707145 1.162975 9.275380 32 H 3.328708 4.971325 6.083713 10.938276 2.144739 33 H 2.956048 2.724404 4.165687 9.431662 2.159154 34 H 4.046000 3.302468 3.920242 11.087959 2.193638 35 H 2.792778 5.304473 7.170161 9.311669 2.827933 36 H 4.062692 5.519344 6.968021 11.061530 2.766865 37 H 3.262365 6.400162 7.977962 10.149351 3.502801 38 H 3.766971 1.944866 4.073615 9.675633 1.935616 39 H 5.258893 3.589159 4.981656 11.495803 2.705047 40 H 7.586667 6.049886 5.729833 15.055496 4.731742 41 H 7.568459 5.334996 5.863456 13.964562 4.713728 42 H 6.402189 3.228272 2.151525 12.877295 4.003088 43 H 3.357849 7.344035 8.703761 7.747341 5.839256 44 H 7.108422 2.103668 2.149840 11.875404 4.964724 45 H 4.104483 8.315629 9.959222 5.634486 7.135122 46 H 2.446908 5.732332 7.893238 5.656620 4.802793 47 H 5.843450 9.700981 11.494540 3.490548 8.915455 48 H 4.843987 7.622922 9.780037 3.495251 7.206808 11 12 13 14 15 11 C 0.000000 12 C 2.547272 0.000000 13 C 2.525949 2.530298 0.000000 14 C 1.531315 3.905519 3.071118 0.000000 15 C 1.505439 2.909609 3.874421 2.486700 0.000000 16 C 3.166075 3.097941 1.395300 3.832409 4.495327 17 C 3.564779 3.645951 1.397295 3.617430 4.914993 18 C 3.675092 4.448566 5.909842 4.278750 2.220978 19 C 4.443569 4.402859 2.451536 4.848199 5.831635 20 C 4.739634 4.810937 2.442286 4.672699 6.167778 21 C 4.899193 2.535140 3.608353 6.115808 5.438016 22 C 3.915501 4.589897 6.198628 4.755258 2.439931 23 C 5.072414 5.091887 2.799051 5.178850 6.530290 24 C 4.939095 5.564239 7.042510 5.330884 3.583703 25 C 5.647592 3.477469 4.228443 6.578261 6.156616 26 C 6.169365 6.713373 8.342210 6.599436 4.730684 27 C 5.216995 5.796773 7.046365 5.382652 4.119172 28 C 7.359970 7.835770 9.442478 7.675418 5.977543 29 C 6.578835 7.063406 8.314826 6.653343 5.504538 30 C 7.541906 7.994310 9.436410 7.704598 6.307024 31 C 8.916415 9.314623 10.734260 9.011242 7.717874 32 H 1.094463 2.816737 2.631608 2.152850 2.108316 33 H 2.802805 1.093042 3.465300 4.150774 2.586020 34 H 2.759408 1.089964 2.834541 4.230472 3.117125 35 H 2.164102 4.182925 3.542445 1.090824 2.740945 36 H 2.172608 4.239807 2.696828 1.092990 3.442141 37 H 2.165120 4.704360 4.012121 1.093133 2.719393 38 H 3.221631 2.406177 2.747682 3.784267 3.741404 39 H 3.747950 3.878727 2.128921 3.620239 4.935977 40 H 5.156864 5.085181 3.427533 5.629322 6.474228 41 H 5.621819 5.720863 3.427912 5.375383 7.024259 42 H 5.084184 2.876071 3.909864 6.385584 5.619286 43 H 4.950502 5.469509 7.201734 5.795838 3.500306 44 H 6.498016 4.460440 5.029846 7.297946 6.995554 45 H 6.356287 6.901277 8.615400 6.900811 4.861407 46 H 4.561417 5.182943 6.193144 4.628518 3.708106 47 H 8.300595 8.745218 10.430043 8.647932 6.875636 48 H 7.042080 7.486617 8.559398 6.987511 6.135377 16 17 18 19 20 16 C 0.000000 17 C 2.371241 0.000000 18 C 6.647976 6.816612 0.000000 19 C 1.385046 2.783335 8.006054 0.000000 20 C 2.758136 1.391297 8.151321 2.424945 0.000000 21 C 3.722766 4.304553 6.832712 4.483519 4.984549 22 C 6.668969 7.297804 1.373395 8.020242 8.563374 23 C 2.369195 2.387112 8.651331 1.387487 1.386617 24 C 7.918821 7.793082 1.470382 9.269089 9.161707 25 C 4.872085 4.355126 7.261638 5.542300 5.080452 26 C 9.136530 9.154960 2.511136 10.500599 10.519801 27 C 8.108693 7.564705 2.481302 9.409904 8.936776 28 C 10.328758 10.145905 3.780263 11.685406 11.523626 29 C 9.428041 8.731297 3.760917 10.711903 10.092558 30 C 10.465870 9.962480 4.273445 11.787860 11.336172 31 C 11.809831 11.178646 5.702625 13.117235 12.542335 32 H 2.746361 3.846789 4.309401 3.973246 4.813884 33 H 4.136757 4.493219 3.628096 5.469497 5.749510 34 H 2.893914 4.135141 4.775562 4.174700 5.131028 35 H 4.564126 3.831938 4.088327 5.581258 4.983764 36 H 3.370195 2.986039 5.345280 4.148156 3.829110 37 H 4.547894 4.617446 4.298940 5.505524 5.561631 38 H 4.030445 2.927834 4.914150 5.089885 4.247284 39 H 3.350680 1.084155 6.602806 3.867404 2.150342 40 H 2.153218 3.866713 8.659669 1.083429 3.411013 41 H 3.842247 2.166067 8.918908 3.400386 1.084204 42 H 3.644287 4.788832 7.105657 4.331760 5.347814 43 H 7.589177 8.338809 2.218924 8.929937 9.591215 44 H 5.762129 4.909806 7.967804 6.327682 5.541647 45 H 9.265713 9.551326 2.744286 10.631941 10.890146 46 H 7.338564 6.598868 2.666422 8.595528 7.960237 47 H 11.264067 11.178864 4.656875 12.629347 12.555176 48 H 9.762635 8.809007 4.629055 10.991874 10.137145 21 22 23 24 25 21 C 0.000000 22 C 6.891679 0.000000 23 C 5.041446 8.856162 0.000000 24 C 7.821297 2.539841 9.801809 0.000000 25 C 2.090059 7.681610 5.611216 7.948063 0.000000 26 C 8.890490 3.031459 11.107385 1.402990 9.089677 27 C 7.951074 3.775015 9.751902 1.403073 7.720885 28 C 9.920756 4.414215 12.208413 2.425007 9.905354 29 C 9.085447 4.957408 10.984137 2.425350 8.661146 30 C 10.014336 5.220786 12.158682 2.803285 9.715156 31 C 11.237594 6.626306 13.427437 4.232483 10.786954 32 H 4.930422 4.215541 4.839846 5.688657 6.032785 33 H 3.209417 3.840210 6.132710 4.644297 3.868561 34 H 2.649214 4.602270 5.120979 6.034755 4.137564 35 H 6.398434 4.860903 5.730433 4.890050 6.532469 36 H 6.134298 5.780561 4.316712 6.393739 6.578967 37 H 6.997033 4.632427 5.931784 5.360076 7.596996 38 H 3.693475 5.657957 5.145878 5.595563 3.165485 39 H 4.701929 7.275074 3.375187 7.409883 4.314518 40 H 4.983904 8.523188 2.162221 9.986733 6.279750 41 H 5.778457 9.434460 2.144320 9.832991 5.558255 42 H 1.081217 6.958810 5.127945 8.211110 3.149688 43 H 7.631919 1.080652 9.829362 2.948691 8.489035 44 H 3.135467 8.501745 6.204063 8.513122 1.081391 45 H 9.066401 2.736296 11.356153 2.164228 9.492074 46 H 7.320098 4.035721 8.840608 2.146056 6.982839 47 H 10.789063 5.076429 13.202152 3.408759 10.833399 48 H 9.391940 5.898996 11.132410 3.409276 8.737861 26 27 28 29 30 26 C 0.000000 27 C 2.414902 0.000000 28 C 1.384990 2.789211 0.000000 29 C 2.788928 1.385774 2.426445 0.000000 30 C 2.412655 2.412629 1.402933 1.401823 0.000000 31 C 3.718670 3.720132 2.452954 2.454114 1.429199 32 H 6.809375 6.139268 8.076557 7.518081 8.392488 33 H 5.742632 4.925258 6.835774 6.162731 7.022155 34 H 7.076098 6.475378 8.290521 7.782578 8.608320 35 H 6.218426 4.689103 7.159889 5.874168 7.017779 36 H 7.680748 6.367321 8.740065 7.606214 8.713273 37 H 6.506217 5.567417 7.606910 6.817510 7.748404 38 H 6.929834 5.228446 7.777780 6.302366 7.509840 39 H 8.800889 7.002425 9.683998 8.076651 9.367178 40 H 11.159744 10.235972 12.393553 11.565418 12.585629 41 H 11.215559 9.478337 12.146521 10.555991 11.851827 42 H 9.212645 8.503202 10.324142 9.694411 10.548873 43 H 2.925371 4.319953 4.260497 5.320682 5.301671 44 H 9.653412 8.135462 10.357038 8.953011 10.040229 45 H 1.085165 3.404557 2.131536 3.873983 3.389735 46 H 3.392784 1.084219 3.873332 2.149190 3.399858 47 H 2.147840 3.874053 1.084859 3.408655 2.158237 48 H 3.873906 2.148648 3.408823 1.084990 2.157129 31 32 33 34 35 31 C 0.000000 32 H 9.792988 0.000000 33 H 8.337045 3.263842 0.000000 34 H 9.968355 2.599491 1.780310 0.000000 35 H 8.260435 3.059391 4.255002 4.735999 0.000000 36 H 9.992818 2.501359 4.716601 4.526293 1.776684 37 H 9.058924 2.478876 4.860365 4.871488 1.774667 38 H 8.674845 4.035114 2.574967 3.460016 3.481997 39 H 10.514778 4.299960 4.527983 4.591865 3.514449 40 H 13.941749 4.503258 6.146709 4.653033 6.456720 41 H 12.994910 5.791135 6.604190 6.133275 5.540352 42 H 11.819047 4.885341 3.598448 2.550785 6.825658 43 H 6.636551 5.149751 4.682191 5.386285 5.917109 44 H 11.014312 6.967337 4.761016 5.189699 7.133436 45 H 4.582523 6.841508 5.952958 7.101587 6.679610 46 H 4.600337 5.569046 4.427967 5.961585 3.838319 47 H 2.673543 8.955602 7.728511 9.134460 8.177293 48 H 2.675583 8.047280 6.647799 8.302941 6.095793 36 37 38 39 40 36 H 0.000000 37 H 1.772933 0.000000 38 H 3.990069 4.818231 0.000000 39 H 3.129216 4.676225 2.444616 0.000000 40 H 4.958673 6.158513 6.065406 4.950738 0.000000 41 H 4.492675 6.261690 4.799922 2.503087 4.298810 42 H 6.391175 7.164373 4.520560 5.360802 4.610752 43 H 6.816507 5.593186 6.652599 8.337297 9.365019 44 H 7.267748 8.348008 3.691577 4.706310 7.099184 45 H 7.988111 6.710906 7.461214 9.308943 11.202369 46 H 5.539776 4.962510 4.311362 5.980587 9.473935 47 H 9.724332 8.517248 8.810727 10.743244 13.299819 48 H 7.855212 7.236617 6.384985 8.048573 11.903207 41 42 43 44 45 41 H 0.000000 42 H 6.230694 0.000000 43 H 10.481396 7.628106 0.000000 44 H 5.832118 4.166401 9.310693 0.000000 45 H 11.657046 9.266219 2.266937 10.138347 0.000000 46 H 8.456140 7.936560 4.787555 7.372976 4.296103 47 H 13.199364 11.145677 4.712425 11.292080 2.455726 48 H 10.496451 10.091083 6.342024 8.909565 4.958932 46 47 48 46 H 0.000000 47 H 4.958185 0.000000 48 H 2.483440 4.303598 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2742352 0.0625544 0.0595947 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.1150752371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.002611 0.006068 0.001830 Rot= 1.000000 -0.000249 -0.000007 0.000353 Ang= -0.05 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2848 2651. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2498 1007. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19884974 A.U. after 10 cycles NFock= 10 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 -0.000179119 -0.000029153 0.000057103 2 9 0.000000126 -0.000138223 0.000041700 3 9 0.000018165 -0.000022656 0.000020401 4 8 0.000046877 0.000367280 0.000141174 5 7 0.000336583 0.000504578 -0.000600919 6 7 0.000215162 0.000128355 0.000090507 7 7 0.000647257 -0.000928033 -0.000464037 8 7 -0.000535201 0.000268732 0.000395223 9 7 -0.000129937 -0.000044074 0.000063786 10 6 -0.000076275 -0.000084625 0.000201506 11 6 -0.000033000 0.000355155 -0.000332987 12 6 0.000136110 0.000010472 -0.000176438 13 6 -0.000070198 0.000181365 -0.000156836 14 6 0.000065025 0.000115603 0.000055144 15 6 0.000260942 0.000141553 0.000002397 16 6 0.000067875 0.000043409 -0.000045736 17 6 0.000176219 -0.000094812 0.000221193 18 6 -0.000195951 -0.000049090 -0.000357583 19 6 -0.000096937 -0.000019168 -0.000137769 20 6 -0.000094537 -0.000061067 0.000091664 21 6 0.000000880 0.000715368 -0.000801000 22 6 -0.000106712 -0.000004453 0.000076761 23 6 0.000020379 0.000049058 -0.000000243 24 6 -0.000043608 0.000053419 -0.000192923 25 6 -0.000063359 -0.000952166 0.001257841 26 6 -0.000149266 0.000070169 -0.000222506 27 6 -0.000135983 -0.000195834 0.000447518 28 6 -0.000122684 0.000073684 -0.000273381 29 6 0.000196086 -0.000046139 0.000265345 30 6 0.000003000 -0.000024221 0.000093396 31 6 0.000334685 0.000105512 -0.000152591 32 1 -0.000237000 -0.000058986 0.000129433 33 1 0.000128867 -0.000113179 -0.000008968 34 1 0.000006274 -0.000008248 0.000006200 35 1 0.000043396 0.000055755 0.000000583 36 1 -0.000005970 0.000001035 0.000010347 37 1 0.000067774 -0.000023696 -0.000011017 38 1 -0.000298169 -0.000389878 0.000192016 39 1 0.000056124 0.000009460 0.000010405 40 1 0.000021189 0.000018197 -0.000050676 41 1 0.000011758 -0.000001868 0.000069719 42 1 -0.000107034 0.000084686 -0.000045101 43 1 -0.000089405 0.000020056 -0.000039912 44 1 -0.000022909 -0.000048771 0.000119288 45 1 -0.000021297 -0.000021276 0.000021541 46 1 -0.000147792 -0.000038211 0.000028447 47 1 0.000035297 0.000034608 -0.000093640 48 1 0.000066297 -0.000009681 0.000053627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257841 RMS 0.000246912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001080697 RMS 0.000217369 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= -6.20D-05 DEPred=-1.03D-04 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.5227D-01 3.7339D-01 Trust test= 6.05D-01 RLast= 1.24D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00244 0.00315 0.00359 0.00699 0.00710 Eigenvalues --- 0.01033 0.01157 0.01248 0.01378 0.01676 Eigenvalues --- 0.01691 0.01693 0.01693 0.01778 0.01786 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02154 0.02169 0.02171 0.02172 0.02182 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02272 0.02293 0.02360 0.02447 Eigenvalues --- 0.02497 0.02530 0.02559 0.03793 0.04681 Eigenvalues --- 0.04813 0.05228 0.05491 0.05602 0.05684 Eigenvalues --- 0.05833 0.06414 0.06860 0.09288 0.12666 Eigenvalues --- 0.13909 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16200 0.16871 Eigenvalues --- 0.16961 0.18188 0.18756 0.21766 0.22179 Eigenvalues --- 0.22441 0.22836 0.23302 0.23621 0.23850 Eigenvalues --- 0.24005 0.24490 0.24640 0.24804 0.24994 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25931 0.27042 0.27697 0.28973 0.29302 Eigenvalues --- 0.29495 0.31056 0.32237 0.33158 0.34365 Eigenvalues --- 0.34440 0.34455 0.34508 0.34731 0.34858 Eigenvalues --- 0.35312 0.35391 0.35402 0.35465 0.35484 Eigenvalues --- 0.35519 0.35605 0.35759 0.35824 0.35891 Eigenvalues --- 0.35989 0.39100 0.41028 0.41562 0.42279 Eigenvalues --- 0.42767 0.42944 0.44653 0.45319 0.45568 Eigenvalues --- 0.46596 0.46709 0.47218 0.47328 0.47581 Eigenvalues --- 0.47621 0.48001 0.48203 0.49375 0.51844 Eigenvalues --- 0.52404 0.53376 0.55311 0.56259 0.59316 Eigenvalues --- 0.61416 0.64772 1.25911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.27159971D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.18656 0.23162 0.58182 Iteration 1 RMS(Cart)= 0.02559092 RMS(Int)= 0.00006176 Iteration 2 RMS(Cart)= 0.00018720 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31149 -0.00008 0.00114 -0.00147 -0.00033 3.31116 R2 3.23834 -0.00001 0.00121 -0.00143 -0.00022 3.23812 R3 2.55859 0.00006 0.00119 -0.00135 -0.00016 2.55843 R4 2.53063 -0.00002 -0.00182 0.00214 0.00032 2.53095 R5 2.65296 -0.00040 -0.00207 0.00195 -0.00012 2.65284 R6 1.84638 -0.00034 -0.00033 0.00015 -0.00018 1.84621 R7 2.55360 -0.00089 -0.00108 0.00047 -0.00061 2.55299 R8 2.73738 -0.00039 -0.00110 0.00098 -0.00012 2.73726 R9 2.53844 0.00034 0.00151 -0.00144 0.00007 2.53851 R10 2.45162 -0.00017 -0.00151 0.00164 0.00013 2.45176 R11 2.60250 -0.00048 -0.00118 0.00086 -0.00032 2.60218 R12 2.50190 0.00018 0.00051 -0.00042 0.00009 2.50199 R13 2.49973 -0.00083 -0.00241 0.00213 -0.00028 2.49945 R14 2.55713 -0.00016 -0.00107 0.00102 -0.00005 2.55708 R15 2.19770 -0.00015 -0.00037 0.00038 0.00001 2.19771 R16 2.95435 -0.00073 -0.00057 -0.00075 -0.00133 2.95303 R17 2.92442 -0.00051 -0.00073 0.00001 -0.00072 2.92370 R18 2.90127 -0.00011 -0.00040 0.00034 -0.00006 2.90121 R19 2.89377 -0.00013 -0.00045 0.00032 -0.00013 2.89363 R20 2.84487 -0.00022 -0.00074 0.00048 -0.00026 2.84460 R21 2.06824 0.00025 0.00099 -0.00089 0.00010 2.06834 R22 2.06555 0.00010 0.00025 -0.00014 0.00011 2.06566 R23 2.05973 0.00001 0.00027 -0.00023 0.00004 2.05978 R24 2.63673 0.00001 -0.00050 0.00062 0.00013 2.63686 R25 2.64051 -0.00031 -0.00059 0.00036 -0.00023 2.64028 R26 2.06136 0.00005 -0.00011 0.00021 0.00010 2.06146 R27 2.06545 0.00000 0.00013 -0.00016 -0.00003 2.06542 R28 2.06572 0.00004 0.00013 -0.00009 0.00004 2.06576 R29 2.61736 0.00007 -0.00015 0.00026 0.00012 2.61747 R30 2.62917 0.00005 -0.00029 0.00040 0.00010 2.62927 R31 2.04876 0.00003 0.00018 -0.00019 -0.00001 2.04875 R32 2.59534 0.00017 0.00007 0.00011 0.00018 2.59552 R33 2.77862 -0.00013 -0.00028 0.00012 -0.00015 2.77847 R34 2.62197 -0.00015 0.00006 -0.00024 -0.00018 2.62179 R35 2.04738 -0.00005 -0.00016 0.00011 -0.00005 2.04733 R36 2.62033 -0.00013 -0.00002 -0.00013 -0.00015 2.62018 R37 2.04885 -0.00007 -0.00012 0.00004 -0.00008 2.04877 R38 2.04320 -0.00003 0.00018 -0.00026 -0.00008 2.04312 R39 2.04214 -0.00009 -0.00025 0.00016 -0.00009 2.04205 R40 2.65127 -0.00017 -0.00100 0.00099 -0.00001 2.65125 R41 2.65142 -0.00052 -0.00105 0.00062 -0.00043 2.65100 R42 2.04353 -0.00012 -0.00022 0.00008 -0.00014 2.04339 R43 2.61725 0.00015 0.00007 0.00008 0.00015 2.61740 R44 2.05066 0.00003 0.00044 -0.00048 -0.00004 2.05062 R45 2.61873 0.00023 0.00021 0.00000 0.00021 2.61895 R46 2.04888 0.00011 0.00043 -0.00034 0.00009 2.04896 R47 2.65116 -0.00031 -0.00083 0.00061 -0.00022 2.65094 R48 2.05009 -0.00002 0.00010 -0.00016 -0.00005 2.05003 R49 2.64906 -0.00018 -0.00059 0.00049 -0.00010 2.64896 R50 2.05033 -0.00005 0.00008 -0.00017 -0.00009 2.05024 R51 2.70080 0.00023 0.00085 -0.00070 0.00014 2.70094 A1 1.56178 -0.00025 -0.00133 0.00112 -0.00021 1.56157 A2 1.87474 -0.00064 -0.00029 -0.00132 -0.00162 1.87313 A3 2.09682 -0.00073 -0.00091 0.00003 -0.00088 2.09594 A4 1.90915 0.00036 -0.00039 0.00095 0.00056 1.90972 A5 2.27656 0.00037 0.00125 -0.00098 0.00027 2.27683 A6 1.95912 -0.00010 0.00061 -0.00103 -0.00042 1.95870 A7 1.79374 -0.00093 -0.00189 0.00034 -0.00156 1.79219 A8 1.79258 -0.00088 -0.00210 0.00036 -0.00174 1.79084 A9 1.87422 0.00021 -0.00023 -0.00023 -0.00047 1.87375 A10 1.90649 -0.00033 -0.00123 -0.00009 -0.00132 1.90517 A11 1.93227 -0.00010 0.00010 0.00003 0.00013 1.93240 A12 1.91868 -0.00015 0.00035 -0.00073 -0.00038 1.91830 A13 1.90600 -0.00003 -0.00086 0.00221 0.00135 1.90735 A14 1.92552 0.00039 0.00182 -0.00117 0.00065 1.92617 A15 1.94028 0.00017 -0.00162 0.00198 0.00036 1.94064 A16 1.97122 -0.00031 -0.00185 0.00061 -0.00123 1.96999 A17 1.85451 0.00001 0.00061 -0.00032 0.00029 1.85480 A18 1.91882 0.00004 -0.00067 0.00048 -0.00019 1.91864 A19 1.90263 0.00001 0.00265 -0.00204 0.00061 1.90324 A20 1.87301 0.00009 0.00122 -0.00099 0.00023 1.87324 A21 1.94819 -0.00074 -0.00055 -0.00068 -0.00122 1.94697 A22 1.89300 0.00014 0.00062 -0.00096 -0.00034 1.89267 A23 1.87742 0.00040 0.00130 -0.00021 0.00109 1.87851 A24 1.89333 0.00004 -0.00240 0.00207 -0.00033 1.89301 A25 1.94374 0.00026 0.00016 0.00063 0.00079 1.94453 A26 1.90729 -0.00009 0.00094 -0.00094 -0.00000 1.90729 A27 2.15012 0.00020 0.00120 -0.00115 0.00005 2.15017 A28 2.10443 -0.00021 -0.00125 0.00120 -0.00004 2.10439 A29 2.02862 0.00001 0.00002 -0.00004 -0.00001 2.02861 A30 1.92174 -0.00009 -0.00309 0.00333 0.00024 1.92198 A31 1.93126 0.00000 0.00017 -0.00012 0.00005 1.93131 A32 1.92077 0.00003 0.00073 -0.00075 -0.00002 1.92075 A33 1.90053 0.00004 0.00079 -0.00087 -0.00007 1.90046 A34 1.89717 0.00000 0.00066 -0.00090 -0.00024 1.89693 A35 1.89170 0.00001 0.00081 -0.00078 0.00003 1.89173 A36 1.98089 0.00027 0.00062 -0.00018 0.00044 1.98133 A37 2.10997 -0.00014 0.00064 -0.00105 -0.00041 2.10956 A38 2.19197 -0.00013 -0.00116 0.00115 -0.00001 2.19196 A39 2.08287 0.00008 0.00009 0.00003 0.00012 2.08300 A40 2.04125 -0.00003 -0.00002 -0.00006 -0.00007 2.04118 A41 2.15906 -0.00005 -0.00007 0.00002 -0.00005 2.15901 A42 2.13423 0.00001 -0.00019 0.00023 0.00004 2.13427 A43 2.05280 -0.00005 -0.00224 0.00256 0.00032 2.05313 A44 2.09611 0.00004 0.00243 -0.00279 -0.00036 2.09575 A45 1.99961 0.00002 -0.00049 0.00061 0.00012 1.99972 A46 2.07567 -0.00032 -0.00189 0.00156 -0.00033 2.07534 A47 2.20789 0.00030 0.00238 -0.00217 0.00021 2.20810 A48 2.04927 0.00002 0.00061 -0.00065 -0.00004 2.04922 A49 2.11124 0.00001 0.00023 -0.00025 -0.00002 2.11123 A50 2.12267 -0.00003 -0.00084 0.00089 0.00006 2.12273 A51 2.06787 0.00005 0.00083 -0.00087 -0.00005 2.06782 A52 2.12225 -0.00001 0.00062 -0.00076 -0.00013 2.12212 A53 2.09306 -0.00003 -0.00145 0.00163 0.00018 2.09324 A54 1.92751 0.00037 0.00164 -0.00093 0.00071 1.92822 A55 2.14399 -0.00005 -0.00035 0.00036 0.00001 2.14400 A56 2.21165 -0.00032 -0.00128 0.00056 -0.00072 2.21093 A57 1.92336 0.00005 0.00060 -0.00052 0.00007 1.92343 A58 2.10766 -0.00006 0.00033 -0.00061 -0.00028 2.10738 A59 2.25216 0.00001 -0.00093 0.00113 0.00021 2.25236 A60 2.06979 -0.00000 0.00044 -0.00053 -0.00008 2.06971 A61 2.08609 0.00005 0.00076 -0.00078 -0.00003 2.08606 A62 2.12731 -0.00005 -0.00120 0.00131 0.00011 2.12742 A63 2.12617 0.00034 0.00198 -0.00159 0.00039 2.12656 A64 2.08412 -0.00025 -0.00178 0.00157 -0.00021 2.08390 A65 2.07290 -0.00009 -0.00020 0.00002 -0.00018 2.07272 A66 2.00175 0.00108 0.00274 -0.00072 0.00202 2.00377 A67 2.12347 -0.00049 -0.00094 0.00003 -0.00092 2.12255 A68 2.15795 -0.00059 -0.00180 0.00069 -0.00110 2.15685 A69 2.10960 0.00006 0.00019 -0.00009 0.00010 2.10970 A70 2.10026 -0.00006 -0.00076 0.00076 -0.00001 2.10026 A71 2.07329 -0.00001 0.00057 -0.00066 -0.00010 2.07319 A72 2.10901 0.00000 -0.00071 0.00082 0.00011 2.10912 A73 2.07183 -0.00012 -0.00203 0.00203 -0.00000 2.07183 A74 2.10234 0.00011 0.00274 -0.00285 -0.00011 2.10223 A75 2.09185 0.00010 0.00097 -0.00091 0.00005 2.09191 A76 2.10039 0.00006 0.00113 -0.00110 0.00003 2.10042 A77 2.09093 -0.00016 -0.00210 0.00202 -0.00008 2.09085 A78 2.09223 0.00017 0.00176 -0.00167 0.00008 2.09231 A79 2.10038 -0.00002 0.00034 -0.00038 -0.00003 2.10035 A80 2.09058 -0.00016 -0.00210 0.00205 -0.00005 2.09053 A81 2.09077 -0.00025 -0.00201 0.00183 -0.00018 2.09060 A82 2.09471 0.00011 0.00068 -0.00056 0.00012 2.09482 A83 2.09770 0.00014 0.00133 -0.00127 0.00006 2.09776 A84 3.14068 -0.00001 -0.00034 0.00028 -0.00006 3.14062 A85 3.14109 0.00000 -0.00003 0.00016 0.00013 3.14122 D1 0.00655 0.00000 -0.00020 0.00028 0.00008 0.00663 D2 3.12087 0.00005 0.00400 -0.00273 0.00126 3.12213 D3 -0.00425 -0.00002 -0.00032 -0.00031 -0.00063 -0.00488 D4 3.13177 -0.00002 -0.00028 -0.00019 -0.00047 3.13130 D5 -2.78149 -0.00002 0.00459 -0.00566 -0.00107 -2.78256 D6 -0.70137 -0.00027 0.00420 -0.00671 -0.00252 -0.70389 D7 1.42236 -0.00006 0.00571 -0.00821 -0.00249 1.41987 D8 3.10649 0.00005 -0.00002 0.00087 0.00084 3.10733 D9 -0.00025 0.00010 0.00131 0.00085 0.00217 0.00192 D10 -1.00152 0.00021 -0.00047 0.00450 0.00403 -0.99749 D11 1.08343 -0.00010 -0.00336 0.00603 0.00267 1.08610 D12 -3.13873 0.00008 -0.00120 0.00428 0.00308 -3.13565 D13 2.09687 0.00015 -0.00218 0.00457 0.00239 2.09925 D14 -2.10137 -0.00016 -0.00507 0.00610 0.00103 -2.10034 D15 -0.04035 0.00002 -0.00291 0.00435 0.00144 -0.03891 D16 -0.00518 -0.00008 -0.00116 -0.00080 -0.00196 -0.00714 D17 -3.13967 -0.00007 -0.00252 0.00141 -0.00111 -3.14078 D18 -3.10717 -0.00001 0.00043 -0.00085 -0.00042 -3.10759 D19 0.04153 0.00000 -0.00093 0.00136 0.00043 0.04196 D20 -0.00688 0.00002 0.00067 -0.00017 0.00050 -0.00638 D21 -3.11970 -0.00003 -0.00379 0.00306 -0.00074 -3.12043 D22 0.00356 -0.00004 -0.00095 -0.00007 -0.00102 0.00254 D23 -3.13315 -0.00001 0.00014 -0.00028 -0.00013 -3.13328 D24 0.00565 -0.00008 -0.00110 -0.00066 -0.00176 0.00389 D25 3.14145 -0.00004 -0.00109 0.00040 -0.00069 3.14076 D26 0.00801 0.00002 0.00043 0.00037 0.00080 0.00881 D27 -3.14102 0.00002 0.00187 -0.00195 -0.00008 -3.14110 D28 -0.00866 0.00004 0.00044 0.00020 0.00064 -0.00802 D29 3.13886 -0.00001 0.00043 -0.00088 -0.00045 3.13841 D30 -0.91716 0.00002 0.01528 0.00030 0.01558 -0.90158 D31 1.24931 -0.00004 0.01176 0.00293 0.01469 1.26399 D32 -2.98500 -0.00009 0.01261 0.00187 0.01448 -2.97052 D33 -2.98944 0.00038 0.01670 0.00095 0.01765 -2.97179 D34 -0.82297 0.00032 0.01318 0.00358 0.01676 -0.80622 D35 1.22591 0.00027 0.01403 0.00252 0.01655 1.24246 D36 1.17895 0.00001 0.01478 0.00145 0.01623 1.19518 D37 -2.93777 -0.00005 0.01126 0.00408 0.01533 -2.92244 D38 -0.88888 -0.00010 0.01211 0.00301 0.01512 -0.87376 D39 1.17360 -0.00031 -0.01044 -0.00768 -0.01812 1.15548 D40 -0.91116 -0.00006 -0.00934 -0.00741 -0.01675 -0.92791 D41 -3.01086 -0.00013 -0.00904 -0.00798 -0.01702 -3.02788 D42 -3.05726 -0.00034 -0.01124 -0.00844 -0.01968 -3.07694 D43 1.14117 -0.00009 -0.01014 -0.00818 -0.01832 1.12285 D44 -0.95853 -0.00016 -0.00985 -0.00874 -0.01859 -0.97712 D45 -0.95421 -0.00022 -0.01092 -0.00691 -0.01783 -0.97205 D46 -3.03897 0.00003 -0.00982 -0.00665 -0.01647 -3.05544 D47 1.14451 -0.00004 -0.00953 -0.00721 -0.01674 1.12778 D48 -3.08146 0.00004 -0.00599 0.01059 0.00460 -3.07685 D49 0.06528 0.00011 -0.00187 0.00675 0.00488 0.07016 D50 1.14169 -0.00014 -0.00524 0.00951 0.00427 1.14595 D51 -1.99476 -0.00007 -0.00112 0.00566 0.00455 -1.99022 D52 -0.96895 -0.00018 -0.00627 0.00973 0.00346 -0.96549 D53 2.17779 -0.00011 -0.00215 0.00589 0.00374 2.18153 D54 1.12683 -0.00013 -0.00287 0.00047 -0.00240 1.12443 D55 -0.97507 -0.00012 -0.00196 -0.00054 -0.00250 -0.97757 D56 -3.06533 -0.00016 -0.00354 0.00099 -0.00256 -3.06789 D57 -1.06906 0.00013 0.00118 -0.00211 -0.00093 -1.06999 D58 3.11223 0.00013 0.00210 -0.00312 -0.00103 3.11120 D59 1.02196 0.00010 0.00051 -0.00160 -0.00108 1.02088 D60 -3.11774 -0.00001 -0.00147 0.00000 -0.00146 -3.11920 D61 1.06355 -0.00001 -0.00055 -0.00101 -0.00156 1.06199 D62 -1.02671 -0.00004 -0.00214 0.00052 -0.00162 -1.02833 D63 1.94196 -0.00009 -0.00006 -0.00202 -0.00209 1.93987 D64 -1.23039 -0.00004 0.00470 -0.00546 -0.00075 -1.23114 D65 -2.16304 -0.00007 -0.00405 0.00139 -0.00266 -2.16570 D66 0.94780 -0.00001 0.00071 -0.00204 -0.00133 0.94647 D67 -0.09601 0.00002 -0.00054 -0.00136 -0.00190 -0.09791 D68 3.01483 0.00008 0.00423 -0.00479 -0.00056 3.01426 D69 0.00222 -0.00004 0.00091 -0.00073 0.00018 0.00241 D70 -3.14031 0.00003 0.00251 -0.00238 0.00013 -3.14018 D71 3.13888 -0.00010 -0.00305 0.00296 -0.00009 3.13879 D72 -0.00365 -0.00003 -0.00145 0.00132 -0.00014 -0.00379 D73 3.13944 -0.00002 -0.00242 0.00244 0.00002 3.13946 D74 0.00666 -0.00003 -0.00256 0.00301 0.00044 0.00710 D75 0.00265 0.00004 0.00142 -0.00114 0.00028 0.00292 D76 -3.13014 0.00003 0.00128 -0.00058 0.00070 -3.12944 D77 -3.14066 0.00007 0.00201 -0.00215 -0.00014 -3.14080 D78 0.00159 0.00006 0.00155 -0.00167 -0.00013 0.00147 D79 0.00185 -0.00000 0.00045 -0.00054 -0.00009 0.00176 D80 -3.13908 -0.00001 -0.00001 -0.00006 -0.00008 -3.13916 D81 0.00004 -0.00002 -0.00040 0.00023 -0.00018 -0.00014 D82 -3.14093 -0.00001 -0.00068 0.00076 0.00007 -3.14085 D83 3.13261 -0.00001 -0.00028 -0.00033 -0.00061 3.13200 D84 -0.00835 -0.00000 -0.00056 0.00020 -0.00036 -0.00871 D85 0.00144 0.00004 0.00078 0.00028 0.00106 0.00250 D86 -3.13398 0.00003 0.00072 0.00016 0.00088 -3.13310 D87 3.13772 0.00000 -0.00043 0.00052 0.00009 3.13781 D88 0.00229 -0.00000 -0.00049 0.00040 -0.00009 0.00220 D89 -3.02815 -0.00003 0.00073 -0.00195 -0.00122 -3.02937 D90 0.11432 -0.00003 0.00096 -0.00233 -0.00138 0.11294 D91 0.11897 0.00001 0.00199 -0.00220 -0.00021 0.11876 D92 -3.02175 0.00000 0.00221 -0.00258 -0.00037 -3.02212 D93 -3.14146 -0.00001 -0.00030 0.00008 -0.00022 3.14151 D94 0.00111 0.00002 0.00067 -0.00047 0.00020 0.00131 D95 -0.00053 0.00000 0.00017 -0.00040 -0.00023 -0.00076 D96 -3.14114 0.00004 0.00114 -0.00095 0.00019 -3.14096 D97 3.14056 0.00002 0.00029 0.00006 0.00035 3.14091 D98 -0.00202 -0.00001 -0.00069 0.00062 -0.00007 -0.00209 D99 -0.00164 0.00002 0.00056 -0.00046 0.00010 -0.00154 D100 3.13896 -0.00002 -0.00042 0.00010 -0.00032 3.13864 D101 -3.13520 -0.00000 0.00043 -0.00060 -0.00017 -3.13537 D102 0.01530 0.00000 0.00110 -0.00126 -0.00015 0.01515 D103 0.00552 0.00000 0.00021 -0.00022 -0.00001 0.00551 D104 -3.12715 0.00001 0.00088 -0.00088 0.00000 -3.12715 D105 3.13624 0.00000 -0.00059 0.00073 0.00014 3.13638 D106 -0.00345 0.00000 -0.00069 0.00083 0.00015 -0.00330 D107 -0.00451 -0.00000 -0.00037 0.00036 -0.00001 -0.00452 D108 3.13899 -0.00000 -0.00047 0.00047 -0.00001 3.13898 D109 -0.00275 0.00000 0.00010 -0.00009 0.00001 -0.00274 D110 -3.14015 0.00000 0.00028 -0.00022 0.00005 -3.14009 D111 3.13007 -0.00000 -0.00057 0.00056 -0.00000 3.13006 D112 -0.00733 -0.00000 -0.00039 0.00043 0.00004 -0.00730 D113 0.00074 0.00000 0.00023 -0.00019 0.00003 0.00077 D114 -3.13950 -0.00000 0.00000 -0.00006 -0.00006 -3.13955 D115 3.14039 0.00000 0.00032 -0.00029 0.00003 3.14042 D116 0.00016 -0.00000 0.00010 -0.00016 -0.00006 0.00010 D117 -0.00112 -0.00000 -0.00026 0.00027 0.00001 -0.00111 D118 -3.14108 0.00000 0.00001 0.00011 0.00012 -3.14096 D119 3.13630 -0.00000 -0.00042 0.00039 -0.00003 3.13627 D120 -0.00365 0.00000 -0.00016 0.00023 0.00008 -0.00357 D121 0.00212 -0.00000 0.00009 -0.00012 -0.00003 0.00209 D122 -3.14111 -0.00001 -0.00017 0.00003 -0.00014 -3.14126 D123 -3.14082 0.00000 0.00031 -0.00026 0.00005 -3.14077 D124 -0.00087 -0.00000 0.00005 -0.00010 -0.00005 -0.00093 Item Value Threshold Converged? Maximum Force 0.001081 0.000002 NO RMS Force 0.000217 0.000001 NO Maximum Displacement 0.130734 0.000006 NO RMS Displacement 0.025606 0.000004 NO Predicted change in Energy=-2.629976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740729 -1.741276 2.568006 2 9 0 -3.569255 -1.065169 1.764053 3 9 0 -7.023554 -1.103120 -1.391784 4 8 0 -0.876877 0.253119 -1.281109 5 7 0 -2.093969 2.038763 0.697145 6 7 0 1.541184 -1.029237 0.239856 7 7 0 -1.773201 2.732088 -0.417109 8 7 0 -3.445053 3.762629 0.692063 9 7 0 8.626432 1.009388 -1.647338 10 6 0 -1.557358 -0.226506 -0.150787 11 6 0 -0.891487 -1.580903 0.254394 12 6 0 -1.413304 0.796716 1.000715 13 6 0 -3.039786 -0.465939 -0.470291 14 6 0 -0.802638 -2.533503 -0.941168 15 6 0 0.470342 -1.402149 0.870345 16 6 0 -3.971658 -0.871036 0.486036 17 6 0 -3.524615 -0.288420 -1.768569 18 6 0 2.641905 -0.981361 1.065865 19 6 0 -5.310764 -1.091603 0.209149 20 6 0 -4.860032 -0.497756 -2.098265 21 6 0 -3.093544 2.664619 1.340315 22 6 0 2.393458 -1.334608 2.369690 23 6 0 -5.733346 -0.896408 -1.097822 24 6 0 3.935034 -0.565100 0.503431 25 6 0 -2.613523 3.754382 -0.375409 26 6 0 5.120215 -0.620725 1.252173 27 6 0 3.992771 -0.097389 -0.817892 28 6 0 6.326553 -0.216569 0.704610 29 6 0 5.194599 0.308424 -1.376109 30 6 0 6.371494 0.252591 -0.616666 31 6 0 7.614526 0.669820 -1.185540 32 1 0 -1.538692 -2.024683 1.017385 33 1 0 -0.350786 1.010482 1.142920 34 1 0 -1.830322 0.410489 1.930768 35 1 0 -0.142568 -2.117974 -1.703834 36 1 0 -1.790847 -2.696042 -1.378911 37 1 0 -0.403865 -3.499855 -0.621589 38 1 0 -1.048811 1.213125 -1.338539 39 1 0 -2.817513 0.015003 -2.532326 40 1 0 -5.996837 -1.403722 0.987382 41 1 0 -5.224010 -0.357270 -3.109792 42 1 0 -3.519769 2.294707 2.262505 43 1 0 3.075859 -1.372123 3.206729 44 1 0 -2.617094 4.516806 -1.142183 45 1 0 5.107250 -0.990841 2.272165 46 1 0 3.076740 -0.057062 -1.396588 47 1 0 7.238029 -0.264545 1.290928 48 1 0 5.229559 0.670562 -2.398230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436150 0.000000 3 F 8.739066 4.678987 0.000000 4 O 4.627088 4.273148 6.295497 0.000000 5 N 5.081765 3.598494 6.207727 2.929732 0.000000 6 N 2.562813 5.333016 8.719086 3.131260 4.778711 7 N 5.936476 4.733121 6.574574 2.774019 1.350982 8 N 7.164699 4.946940 6.389335 4.775521 2.190243 9 N 9.355190 12.832621 15.793988 9.540385 11.021942 10 C 3.868794 2.901326 5.673431 1.403825 2.477576 11 C 2.835957 3.116969 6.367136 2.391991 3.839789 12 C 3.679357 2.949140 6.388140 2.406236 1.448496 13 C 5.014981 2.373122 4.138303 2.419225 2.920790 14 C 3.914576 4.138647 6.399129 2.808261 5.025656 15 C 1.752190 4.150977 7.833589 3.030456 4.294830 16 C 5.224798 1.353862 3.590841 3.736870 3.469470 17 C 6.253785 3.617284 3.612240 2.746161 3.679983 18 C 2.539363 6.250840 9.973764 4.406138 5.628997 19 C 6.527393 2.334797 2.344518 4.867084 4.514987 20 C 7.395198 4.111637 2.355081 4.134862 4.679674 21 C 5.968316 3.783804 6.091404 4.195332 1.343322 22 C 1.713540 5.999445 10.143096 5.152116 5.857819 23 C 7.487707 3.591949 1.339321 4.994027 5.008214 24 C 3.981136 7.625851 11.134270 5.196975 6.570122 25 C 7.079333 5.358992 6.639030 4.011867 2.088936 26 C 4.708178 8.715873 12.437618 6.568578 7.708786 27 C 4.974178 8.049054 11.077015 4.904171 6.626227 28 C 6.082631 9.988472 13.542754 7.486861 8.717325 29 C 6.292397 9.410234 12.299429 6.072470 7.772752 30 C 6.769279 10.306445 13.485773 7.278761 8.751032 31 C 8.194606 11.695608 14.746499 8.502158 9.983656 32 H 2.771373 2.366720 6.061112 3.302946 4.113694 33 H 3.285491 3.879778 7.444318 2.593508 2.072381 34 H 3.412693 2.286755 6.348230 3.354098 2.059760 35 H 4.378440 4.987667 6.962418 2.517933 5.181808 36 H 4.785249 3.962411 5.469807 3.089086 5.178829 37 H 3.817881 4.651739 7.082219 3.839729 5.939007 38 H 5.214598 4.601015 6.408227 0.976970 2.432702 39 H 6.462119 4.493413 4.499091 2.321274 3.879253 40 H 6.928716 2.571184 2.608628 5.839963 5.212228 41 H 8.350508 5.195545 2.597345 4.755442 5.480046 42 H 5.876592 3.397009 6.097177 4.869308 2.132783 43 H 2.448891 6.806840 11.100307 6.197275 6.682759 44 H 8.012744 6.364845 7.145821 4.607243 3.130093 45 H 4.440403 8.691688 12.672550 7.069863 7.969739 46 H 4.900156 7.428000 10.154319 3.967446 5.959231 47 H 6.784288 10.847223 14.535918 8.528484 9.630368 48 H 7.115479 9.887188 12.421661 6.221798 8.067675 6 7 8 9 10 6 N 0.000000 7 N 5.056118 0.000000 8 N 6.930298 2.255519 0.000000 9 N 7.610403 10.612895 12.600551 0.000000 10 C 3.224585 2.978388 4.492992 10.367096 0.000000 11 C 2.494481 4.453115 5.938484 10.045744 1.562674 12 C 3.555561 2.425987 3.608311 10.385265 1.547156 13 C 4.669787 3.440123 4.404100 11.817896 1.535254 14 C 3.025084 5.379877 7.020760 10.097431 2.552752 15 C 1.297414 4.876775 6.483597 8.869952 2.556641 16 C 5.520603 4.316409 4.668041 12.915074 2.578721 17 C 5.499536 3.743977 4.740468 12.220759 2.547773 18 C 1.377015 5.956683 7.726333 6.865793 4.436650 19 C 6.852301 5.246633 5.222801 14.216404 3.868592 20 C 6.835558 4.773542 5.285733 13.577906 3.843683 21 C 6.027959 2.199180 1.322654 12.207527 3.597479 22 C 2.314263 6.454868 7.929973 7.776940 4.815563 23 C 7.397690 5.414065 5.490591 14.496112 4.334111 24 C 2.452634 6.656035 8.557483 5.395742 5.541572 25 C 6.365780 1.323995 1.353148 11.639990 4.124731 26 C 3.741808 7.845192 9.638015 4.833011 6.834741 27 C 2.827976 6.435293 8.514747 4.835675 5.591568 28 C 4.876082 8.692459 10.550756 3.510566 7.930187 29 C 4.212851 7.439359 9.531655 3.513175 6.883058 30 C 5.070365 8.516090 10.507032 2.592253 7.956964 31 C 6.465603 9.642244 11.636372 1.162978 9.273488 32 H 3.328829 4.973895 6.101886 10.937828 2.144391 33 H 2.924984 2.724129 4.165582 9.400850 2.158618 34 H 4.037209 3.302364 3.921554 11.068208 2.193887 35 H 2.792544 5.276147 7.157389 9.310153 2.826878 36 H 4.062152 5.512709 6.981386 11.059926 2.767926 37 H 3.260254 6.383887 7.982367 10.145526 3.502430 38 H 3.771949 1.918599 4.045403 9.682314 1.934402 39 H 5.270073 3.598233 4.983492 11.521106 2.705188 40 H 7.584247 6.075904 5.769748 15.053399 4.731832 41 H 7.578888 5.357495 5.881526 13.994330 4.713507 42 H 6.383804 3.228332 2.150968 12.824551 4.003941 43 H 3.357846 7.313695 8.672457 7.748705 5.835413 44 H 7.068232 2.103118 2.149129 11.788726 4.960334 45 H 4.104702 8.272424 9.911311 5.634542 7.132454 46 H 2.445609 5.679848 7.841319 5.656790 4.801625 47 H 5.843248 9.648807 11.432630 3.490555 8.912846 48 H 4.842821 7.563953 9.713891 3.495338 7.205413 11 12 13 14 15 11 C 0.000000 12 C 2.546048 0.000000 13 C 2.526560 2.530534 0.000000 14 C 1.531244 3.903099 3.082430 0.000000 15 C 1.505300 2.898297 3.872311 2.486367 0.000000 16 C 3.169388 3.097009 1.395367 3.852712 4.490115 17 C 3.563180 3.647477 1.397174 3.624106 4.915683 18 C 3.674615 4.428377 5.908219 4.278107 2.220580 19 C 4.446513 4.402558 2.451619 4.870884 5.827075 20 C 4.738941 4.812408 2.442254 4.684612 6.167938 21 C 4.904359 2.535270 3.616846 6.121592 5.427776 22 C 3.914844 4.572535 6.191948 4.755434 2.439461 23 C 5.073522 5.092474 2.798993 5.197740 6.528032 24 C 4.938540 5.541350 7.043159 5.329823 3.583207 25 C 5.641571 3.475921 4.242854 6.567867 6.136117 26 C 6.169122 6.690235 8.341250 6.599215 4.730511 27 C 5.215993 5.773422 7.050781 5.380129 4.118258 28 C 7.359633 7.811518 9.443034 7.674772 5.977314 29 C 6.577882 7.039326 8.320171 6.650757 5.503746 30 C 7.541308 7.969634 9.439804 7.702972 6.306581 31 C 8.915796 9.289647 10.738524 9.009419 7.717453 32 H 1.094518 2.824233 2.626051 2.153277 2.108409 33 H 2.792332 1.093098 3.465976 4.136112 2.563072 34 H 2.767180 1.089988 2.827722 4.239250 3.114997 35 H 2.164251 4.174299 3.555942 1.090878 2.741253 36 H 2.172571 4.243173 2.712710 1.092975 3.441844 37 H 2.165063 4.702272 4.021892 1.093155 2.718543 38 H 3.220059 2.403822 2.745376 3.775675 3.745217 39 H 3.744636 3.881399 2.129013 3.617511 4.939279 40 H 5.160742 5.084375 3.427593 5.654681 6.468237 41 H 5.620123 5.722712 3.427770 5.383999 7.025589 42 H 5.095167 2.876331 3.914042 6.399838 5.614787 43 H 4.949717 5.451875 7.193244 5.796256 3.499758 44 H 6.489238 4.458721 5.045578 7.282823 6.972557 45 H 6.356447 6.879649 8.612246 6.901600 4.861604 46 H 4.560116 5.161056 6.199766 4.624904 3.706961 47 H 8.300376 8.721013 10.429571 8.647702 6.875509 48 H 7.040789 7.463000 8.566834 6.984014 6.134318 16 17 18 19 20 16 C 0.000000 17 C 2.371187 0.000000 18 C 6.639848 6.822034 0.000000 19 C 1.385107 2.783307 7.999442 0.000000 20 C 2.758107 1.391352 8.156265 2.424865 0.000000 21 C 3.741889 4.309457 6.801755 4.506085 4.994489 22 C 6.654153 7.296799 1.373488 8.005125 8.560144 23 C 2.369134 2.387058 8.650641 1.387389 1.386538 24 C 7.912628 7.802877 1.470302 9.265452 9.172053 25 C 4.897051 4.372097 7.219699 5.576772 5.108396 26 C 9.127528 9.163426 2.511332 10.493567 10.528337 27 C 8.107458 7.579668 2.480884 9.412706 8.953869 28 C 10.321301 10.157129 3.780482 11.680682 11.535808 29 C 9.427564 8.748424 3.760722 10.716145 10.112717 30 C 10.462278 9.977602 4.273567 11.788298 11.353648 31 C 11.807119 11.195472 5.702822 13.119104 12.562281 32 H 2.744549 3.836669 4.309091 3.968931 4.803132 33 H 4.133076 4.498567 3.595772 5.467365 5.754421 34 H 2.883553 4.128461 4.762995 4.163380 5.122222 35 H 4.583919 3.845737 4.088571 5.605639 5.003514 36 H 3.400677 2.992394 5.344750 4.181623 3.843153 37 H 4.568005 4.622548 4.297328 5.528785 5.572306 38 H 4.026888 2.927314 4.921211 5.086389 4.246140 39 H 3.350764 1.084151 6.613997 3.867372 2.150167 40 H 2.153242 3.866658 8.649416 1.083402 3.410911 41 H 3.842176 2.166002 8.927386 3.400314 1.084160 42 H 3.658139 4.787705 7.080310 4.346381 5.348875 43 H 7.571046 8.336321 2.219078 8.910647 9.585710 44 H 5.789195 4.930127 7.922271 6.366805 5.575903 45 H 9.253711 9.556674 2.744663 10.620791 10.894517 46 H 7.340758 6.615873 2.665912 8.602261 7.979907 47 H 11.254900 11.189084 4.657127 12.622460 12.565990 48 H 9.765137 8.829024 4.628688 11.000094 10.161437 21 22 23 24 25 21 C 0.000000 22 C 6.867360 0.000000 23 C 5.059049 8.846502 0.000000 24 C 7.780256 2.539985 9.805680 0.000000 25 C 2.088471 7.648741 5.646683 7.893914 0.000000 26 C 8.846869 3.032107 11.108477 1.402983 9.033342 27 C 7.905846 3.774810 9.762896 1.402848 7.659963 28 C 9.871352 4.414945 12.212785 2.425141 9.841740 29 C 9.034596 4.957515 10.997684 2.425328 8.593182 30 C 9.961656 5.221330 12.168766 2.803492 9.646308 31 C 11.181321 6.626986 13.439734 4.232766 10.713721 32 H 4.950899 4.215061 4.831379 5.688252 6.040920 33 H 3.209027 3.812518 6.134257 4.610820 3.867077 34 H 2.650559 4.591115 5.110179 6.019004 4.136843 35 H 6.391267 4.861964 5.754674 4.889813 6.508063 36 H 6.150438 5.780477 4.342924 6.392952 6.579648 37 H 7.006010 4.632608 5.950471 5.357658 7.587301 38 H 3.669336 5.664903 5.143242 5.603004 3.135909 39 H 4.700426 7.280482 3.374990 7.426253 4.321673 40 H 5.010495 8.503681 2.162145 9.978956 6.317440 41 H 5.785684 9.434285 2.144322 9.848181 5.585443 42 H 1.081174 6.938996 5.135654 8.175997 3.148098 43 H 7.605282 1.080607 9.816188 2.949117 8.454692 44 H 3.133751 8.466282 6.246269 8.453650 1.081316 45 H 9.026836 2.737216 11.352720 2.164201 9.441246 46 H 7.278090 4.035325 8.855020 2.145890 6.924521 47 H 10.738895 5.077266 13.204619 3.408850 10.769472 48 H 9.339541 5.898918 11.150414 3.409148 8.666930 26 27 28 29 30 26 C 0.000000 27 C 2.414577 0.000000 28 C 1.385070 2.789042 0.000000 29 C 2.788677 1.385886 2.426176 0.000000 30 C 2.412662 2.412737 1.402818 1.401768 0.000000 31 C 3.718809 3.720334 2.453004 2.454174 1.429275 32 H 6.809351 6.138386 8.076459 7.517274 8.392088 33 H 5.710046 4.892714 6.803281 6.131043 6.989963 34 H 7.059310 6.459217 8.272320 7.765009 8.589769 35 H 6.219053 4.687077 7.159991 5.871981 7.016731 36 H 7.680646 6.365373 8.739624 7.604162 8.712018 37 H 6.505062 5.562887 7.605083 6.812861 7.745086 38 H 6.937700 5.235081 7.785530 6.308729 7.516958 39 H 8.816694 7.023665 9.702851 8.100423 9.389571 40 H 11.147736 10.235125 12.383668 11.565715 12.581412 41 H 11.229387 9.501021 12.164907 10.582826 11.876166 42 H 9.174411 8.464586 10.280252 9.650131 10.502234 43 H 2.926479 4.320098 4.261798 5.321250 5.302759 44 H 9.591304 8.067606 10.286122 8.876246 9.962651 45 H 1.085144 3.404228 2.131531 3.873709 3.389657 46 H 3.392557 1.084264 3.873211 2.149262 3.399937 47 H 2.147907 3.873856 1.084832 3.408370 2.158061 48 H 3.873605 2.148688 3.408520 1.084941 2.157008 31 32 33 34 35 31 C 0.000000 32 H 9.792580 0.000000 33 H 8.305659 3.261764 0.000000 34 H 9.949060 2.617132 1.780372 0.000000 35 H 8.259112 3.059885 4.234926 4.738351 0.000000 36 H 9.991369 2.501307 4.708686 4.539390 1.776671 37 H 9.055320 2.479960 4.843496 4.882632 1.774577 38 H 8.681705 4.034074 2.585718 3.455915 3.471446 39 H 10.538977 4.289072 4.536866 4.588045 3.520130 40 H 13.938808 4.501282 6.142513 4.641248 6.482689 41 H 13.022506 5.778877 6.610946 6.124852 5.558583 42 H 11.768678 4.912445 3.597937 2.552362 6.827084 43 H 6.637850 5.149091 4.655965 5.373676 5.918462 44 H 10.931022 6.972643 4.759427 5.188822 7.103452 45 H 4.582570 6.841919 5.922048 7.085915 6.681286 46 H 4.600479 5.567855 4.397350 5.947198 3.834801 47 H 2.673515 8.955655 7.696605 9.115924 8.177837 48 H 2.675572 8.046116 6.617819 8.285516 6.092443 36 37 38 39 40 36 H 0.000000 37 H 1.772956 0.000000 38 H 3.979175 4.810629 0.000000 39 H 3.119963 4.672348 2.447229 0.000000 40 H 4.995976 6.185782 6.061415 4.950679 0.000000 41 H 4.500268 6.269034 4.799558 2.502655 4.298739 42 H 6.415345 7.183579 4.499218 5.355429 4.630354 43 H 6.816573 5.593902 6.660020 8.342223 9.340251 44 H 7.263876 8.332842 3.662291 4.715813 7.142153 45 H 7.988855 6.711285 7.469387 9.321841 11.185789 46 H 5.536960 4.956617 4.317050 6.003108 9.477689 47 H 9.724239 8.516073 8.818692 10.761475 13.287270 48 H 7.852333 7.230787 6.390247 8.074843 11.907853 41 42 43 44 45 41 H 0.000000 42 H 6.228884 0.000000 43 H 10.479321 7.605228 0.000000 44 H 5.867206 4.164666 9.273739 0.000000 45 H 11.666268 9.231488 2.268333 10.082531 0.000000 46 H 8.481016 7.901500 4.787475 7.307855 4.295889 47 H 13.216556 11.100628 4.713882 11.220731 2.455718 48 H 10.528051 10.045448 6.342440 8.828432 4.958609 46 47 48 46 H 0.000000 47 H 4.958036 0.000000 48 H 2.483415 4.303285 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2744190 0.0627589 0.0596375 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.9537101688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000737 -0.000347 0.002711 Rot= 1.000000 -0.000050 -0.000101 -0.000001 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1329 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1624 761. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19886227 A.U. after 10 cycles NFock= 10 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 -0.000158778 -0.000028642 0.000024674 2 9 0.000025538 -0.000267269 0.000047097 3 9 0.000127013 0.000013582 0.000047641 4 8 -0.000014291 -0.000598782 0.000165869 5 7 -0.000023085 -0.000232248 -0.000111994 6 7 0.000020343 -0.000012623 0.000138978 7 7 -0.000047936 0.000112344 0.000149557 8 7 0.000014270 0.000006182 -0.000005205 9 7 -0.000144850 -0.000043606 0.000069748 10 6 0.000066538 0.000125916 -0.000150285 11 6 0.000012184 0.000129928 -0.000191295 12 6 0.000231046 0.000129836 -0.000020076 13 6 0.000018116 0.000124859 -0.000085744 14 6 -0.000007888 0.000062572 0.000021806 15 6 0.000267529 -0.000114576 -0.000012624 16 6 -0.000022803 0.000054732 -0.000090607 17 6 0.000082899 -0.000126176 0.000086869 18 6 -0.000077797 0.000080242 -0.000168220 19 6 0.000002721 0.000012971 -0.000055723 20 6 -0.000023421 -0.000051060 0.000088585 21 6 0.000160651 0.000437124 -0.000353569 22 6 -0.000003680 -0.000028599 0.000014843 23 6 -0.000164433 -0.000009913 -0.000088595 24 6 0.000040231 0.000022779 -0.000095165 25 6 -0.000318345 -0.000140970 0.000361655 26 6 -0.000084732 0.000073896 -0.000203223 27 6 -0.000077190 -0.000099861 0.000208455 28 6 -0.000176806 0.000027370 -0.000168003 29 6 0.000106643 -0.000068427 0.000275481 30 6 0.000021657 0.000002827 0.000019463 31 6 0.000304988 0.000089624 -0.000130869 32 1 -0.000142289 -0.000094599 0.000167213 33 1 0.000000810 0.000013297 -0.000069371 34 1 0.000031915 0.000035419 -0.000055467 35 1 -0.000018553 0.000068381 0.000091542 36 1 -0.000074935 0.000025393 -0.000011568 37 1 0.000005782 -0.000027715 0.000020632 38 1 0.000084151 0.000228170 -0.000020501 39 1 0.000102197 0.000053434 0.000042903 40 1 0.000007147 0.000014082 -0.000036620 41 1 -0.000011890 -0.000003011 0.000047213 42 1 -0.000053002 0.000025284 0.000007598 43 1 -0.000029922 0.000005370 -0.000045487 44 1 -0.000022875 0.000004209 0.000039261 45 1 -0.000024779 -0.000028731 0.000044045 46 1 -0.000110802 -0.000035756 0.000037374 47 1 0.000043070 0.000029931 -0.000068314 48 1 0.000057643 0.000002809 0.000020022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598782 RMS 0.000125437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000504530 RMS 0.000118110 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= -1.25D-05 DEPred=-2.63D-05 R= 4.76D-01 Trust test= 4.76D-01 RLast= 7.33D-02 DXMaxT set to 2.52D-01 ITU= 0 1 -1 0 Eigenvalues --- 0.00232 0.00356 0.00651 0.00707 0.00781 Eigenvalues --- 0.00954 0.01155 0.01252 0.01465 0.01677 Eigenvalues --- 0.01692 0.01693 0.01696 0.01784 0.01835 Eigenvalues --- 0.01970 0.02058 0.02065 0.02128 0.02135 Eigenvalues --- 0.02149 0.02170 0.02171 0.02173 0.02183 Eigenvalues --- 0.02203 0.02209 0.02226 0.02233 0.02260 Eigenvalues --- 0.02261 0.02272 0.02287 0.02357 0.02485 Eigenvalues --- 0.02520 0.02557 0.02768 0.03792 0.04687 Eigenvalues --- 0.04832 0.05150 0.05514 0.05608 0.05683 Eigenvalues --- 0.05831 0.06381 0.07439 0.09199 0.12805 Eigenvalues --- 0.13565 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16049 0.16192 0.16938 Eigenvalues --- 0.17121 0.18388 0.19039 0.21443 0.22099 Eigenvalues --- 0.22463 0.22855 0.23261 0.23618 0.23848 Eigenvalues --- 0.24131 0.24379 0.24636 0.24822 0.24995 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25564 Eigenvalues --- 0.25994 0.27524 0.28030 0.29015 0.29394 Eigenvalues --- 0.29562 0.30948 0.32029 0.33168 0.34407 Eigenvalues --- 0.34443 0.34472 0.34508 0.34723 0.34915 Eigenvalues --- 0.35309 0.35386 0.35402 0.35465 0.35490 Eigenvalues --- 0.35523 0.35608 0.35752 0.35819 0.35872 Eigenvalues --- 0.35969 0.39495 0.41098 0.41580 0.42253 Eigenvalues --- 0.42757 0.42891 0.44626 0.45329 0.45789 Eigenvalues --- 0.46589 0.46665 0.47247 0.47459 0.47530 Eigenvalues --- 0.47714 0.48001 0.48221 0.49546 0.51639 Eigenvalues --- 0.52678 0.53215 0.55273 0.56337 0.59447 Eigenvalues --- 0.61468 0.64624 1.25977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.82398982D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48205 0.26374 0.04837 0.20583 Iteration 1 RMS(Cart)= 0.01049338 RMS(Int)= 0.00003468 Iteration 2 RMS(Cart)= 0.00007131 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31116 -0.00005 0.00055 -0.00086 -0.00030 3.31085 R2 3.23812 0.00009 0.00052 -0.00062 -0.00010 3.23802 R3 2.55843 0.00009 0.00048 -0.00061 -0.00012 2.55831 R4 2.53095 -0.00013 -0.00078 0.00100 0.00023 2.53117 R5 2.65284 -0.00021 -0.00064 0.00060 -0.00004 2.65281 R6 1.84621 0.00021 -0.00001 0.00009 0.00008 1.84629 R7 2.55299 -0.00014 -0.00005 -0.00022 -0.00027 2.55271 R8 2.73726 0.00030 -0.00030 0.00060 0.00030 2.73756 R9 2.53851 0.00016 0.00048 -0.00047 0.00001 2.53852 R10 2.45176 -0.00019 -0.00058 0.00067 0.00009 2.45185 R11 2.60218 -0.00026 -0.00024 0.00000 -0.00023 2.60195 R12 2.50199 0.00015 0.00013 -0.00004 0.00009 2.50208 R13 2.49945 -0.00027 -0.00067 0.00058 -0.00009 2.49936 R14 2.55708 -0.00037 -0.00034 0.00017 -0.00017 2.55691 R15 2.19771 -0.00017 -0.00013 0.00012 -0.00001 2.19770 R16 2.95303 -0.00012 0.00048 -0.00121 -0.00073 2.95229 R17 2.92370 0.00021 0.00013 -0.00016 -0.00004 2.92366 R18 2.90121 -0.00011 -0.00010 -0.00001 -0.00011 2.90110 R19 2.89363 -0.00018 -0.00008 -0.00014 -0.00023 2.89341 R20 2.84460 -0.00005 -0.00012 -0.00000 -0.00012 2.84448 R21 2.06834 0.00024 0.00027 -0.00009 0.00018 2.06852 R22 2.06566 -0.00001 0.00003 -0.00000 0.00003 2.06568 R23 2.05978 -0.00007 0.00008 -0.00014 -0.00006 2.05972 R24 2.63686 0.00003 -0.00023 0.00036 0.00013 2.63699 R25 2.64028 -0.00021 -0.00008 -0.00012 -0.00020 2.64007 R26 2.06146 -0.00005 -0.00009 0.00010 0.00001 2.06147 R27 2.06542 0.00007 0.00006 -0.00002 0.00004 2.06546 R28 2.06576 0.00003 0.00002 0.00002 0.00004 2.06580 R29 2.61747 0.00003 -0.00011 0.00020 0.00009 2.61756 R30 2.62927 0.00003 -0.00015 0.00025 0.00009 2.62937 R31 2.04875 0.00005 0.00006 -0.00004 0.00003 2.04878 R32 2.59552 0.00006 -0.00007 0.00019 0.00012 2.59564 R33 2.77847 -0.00005 -0.00002 -0.00008 -0.00010 2.77837 R34 2.62179 -0.00006 0.00011 -0.00024 -0.00013 2.62165 R35 2.04733 -0.00003 -0.00003 -0.00001 -0.00004 2.04729 R36 2.62018 -0.00009 0.00007 -0.00020 -0.00013 2.62005 R37 2.04877 -0.00004 0.00000 -0.00007 -0.00007 2.04870 R38 2.04312 0.00002 0.00010 -0.00014 -0.00004 2.04308 R39 2.04205 -0.00005 -0.00004 -0.00003 -0.00007 2.04198 R40 2.65125 -0.00015 -0.00033 0.00030 -0.00003 2.65122 R41 2.65100 -0.00031 -0.00014 -0.00020 -0.00034 2.65066 R42 2.04339 -0.00002 -0.00000 -0.00007 -0.00007 2.04332 R43 2.61740 0.00006 -0.00005 0.00016 0.00010 2.61751 R44 2.05062 0.00005 0.00017 -0.00018 -0.00001 2.05062 R45 2.61895 0.00013 -0.00004 0.00021 0.00017 2.61912 R46 2.04896 0.00007 0.00010 -0.00003 0.00007 2.04903 R47 2.65094 -0.00021 -0.00017 -0.00001 -0.00018 2.65076 R48 2.05003 -0.00000 0.00006 -0.00010 -0.00004 2.05000 R49 2.64896 -0.00014 -0.00015 0.00005 -0.00010 2.64886 R50 2.05024 -0.00002 0.00007 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Maximum Force 0.000505 0.000002 NO RMS Force 0.000118 0.000001 NO Maximum Displacement 0.077512 0.000006 NO RMS Displacement 0.010483 0.000004 NO Predicted change in Energy=-1.411355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.738839 -1.735348 2.569255 2 9 0 -3.560368 -1.082849 1.758640 3 9 0 -7.022853 -1.096431 -1.388281 4 8 0 -0.873933 0.249187 -1.287302 5 7 0 -2.097709 2.039042 0.693412 6 7 0 1.542666 -1.029518 0.240220 7 7 0 -1.794302 2.731021 -0.426353 8 7 0 -3.460117 3.754573 0.699618 9 7 0 8.630594 0.999833 -1.645652 10 6 0 -1.554188 -0.224866 -0.154520 11 6 0 -0.890450 -1.578936 0.253750 12 6 0 -1.405848 0.802063 0.993105 13 6 0 -3.037369 -0.462497 -0.471585 14 6 0 -0.801278 -2.533539 -0.940035 15 6 0 0.470944 -1.400338 0.870548 16 6 0 -3.966417 -0.876531 0.483758 17 6 0 -3.525434 -0.275871 -1.767253 18 6 0 2.642301 -0.980454 1.067399 19 6 0 -5.306043 -1.096124 0.208373 20 6 0 -4.861562 -0.483603 -2.095291 21 6 0 -3.093782 2.660498 1.346215 22 6 0 2.391977 -1.330114 2.371900 23 6 0 -5.732022 -0.890670 -1.095846 24 6 0 3.936219 -0.566355 0.505317 25 6 0 -2.640801 3.747929 -0.377158 26 6 0 5.120631 -0.619805 1.255399 27 6 0 3.995568 -0.103031 -0.817288 28 6 0 6.327712 -0.217755 0.707781 29 6 0 5.198168 0.300683 -1.375589 30 6 0 6.374280 0.247061 -0.614870 31 6 0 7.618084 0.662047 -1.183882 32 1 0 -1.538932 -2.020800 1.016908 33 1 0 -0.343408 1.022767 1.125028 34 1 0 -1.811810 0.415556 1.927883 35 1 0 -0.140346 -2.119757 -1.702914 36 1 0 -1.789281 -2.696129 -1.378275 37 1 0 -0.403354 -3.499622 -0.618517 38 1 0 -1.044028 1.209387 -1.347620 39 1 0 -2.820538 0.033888 -2.530527 40 1 0 -5.989782 -1.415617 0.985635 41 1 0 -5.228018 -0.335601 -3.104812 42 1 0 -3.506991 2.290569 2.274280 43 1 0 3.073145 -1.365768 3.209977 44 1 0 -2.658112 4.508187 -1.145839 45 1 0 5.106548 -0.986567 2.276582 46 1 0 3.080157 -0.064336 -1.397147 47 1 0 7.238558 -0.264069 1.295176 48 1 0 5.234279 0.659428 -2.398828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423351 0.000000 3 F 8.735798 4.678899 0.000000 4 O 4.627358 4.274227 6.295245 0.000000 5 N 5.080434 3.608363 6.198522 2.936739 0.000000 6 N 2.562955 5.324415 8.719209 3.131830 4.782653 7 N 5.944654 4.736960 6.550759 2.783489 1.350838 8 N 7.160028 4.953002 6.370608 4.787894 2.190717 9 N 9.355557 12.827561 15.795283 9.540854 11.029399 10 C 3.867620 2.901909 5.673455 1.403804 2.477838 11 C 2.835597 3.104715 6.366745 2.391056 3.839341 12 C 3.677279 2.963258 6.389525 2.406006 1.448656 13 C 5.012644 2.373240 4.138392 2.419162 2.915112 14 C 3.914612 4.123097 6.401109 2.805252 5.025672 15 C 1.752029 4.140167 7.832730 3.030832 4.296357 16 C 5.217883 1.353798 3.590917 3.737292 3.469379 17 C 6.254550 3.617231 3.612323 2.745268 3.667709 18 C 2.539411 6.241907 9.972914 4.406873 5.632487 19 C 6.520964 2.334713 2.344513 4.867289 4.511977 20 C 7.395224 4.111567 2.355122 4.134128 4.666849 21 C 5.958882 3.794792 6.085194 4.204469 1.343325 22 C 1.713485 5.988960 10.140641 5.152681 5.858824 23 C 7.484550 3.591811 1.339440 4.993692 4.999289 24 C 3.981159 7.618162 11.134089 5.197706 6.575086 25 C 7.083053 5.361311 6.610036 4.023852 2.088388 26 C 4.708583 8.707893 12.437058 6.569267 7.712958 27 C 4.973873 8.042861 11.077837 4.904794 6.633153 28 C 6.083065 9.981323 13.542641 7.487461 8.722445 29 C 6.292284 9.404760 12.300628 6.072961 7.780262 30 C 6.769550 10.300459 13.486523 7.279338 8.757705 31 C 8.194972 11.690205 14.747578 8.502676 9.990845 32 H 2.771192 2.348642 6.059107 3.302188 4.110863 33 H 3.296096 3.896654 7.444643 2.588285 2.072843 34 H 3.397581 2.308964 6.359089 3.353313 2.059457 35 H 4.378603 4.975347 6.965277 2.514514 5.183556 36 H 4.785132 3.947107 5.472605 3.085616 5.177727 37 H 3.818266 4.632321 7.084182 3.836963 5.938753 38 H 5.214594 4.608163 6.408182 0.977013 2.442209 39 H 6.465844 4.493484 4.499088 2.319749 3.864829 40 H 6.919856 2.571054 2.608562 5.840353 5.212321 41 H 8.352108 5.195440 2.597455 4.754301 5.464821 42 H 5.858505 3.413017 6.103065 4.876997 2.132717 43 H 2.448694 6.796317 11.097103 6.197824 6.683080 44 H 8.020157 6.364727 7.107846 4.619782 3.129469 45 H 4.441083 8.682912 12.671450 7.070679 7.972581 46 H 4.899632 7.422461 10.155595 3.968020 5.966986 47 H 6.784858 10.839835 14.535529 8.529076 9.634953 48 H 7.115180 9.882605 12.423427 6.222061 8.076096 6 7 8 9 10 6 N 0.000000 7 N 5.071620 0.000000 8 N 6.937320 2.256194 0.000000 9 N 7.610092 10.637769 12.620387 0.000000 10 C 3.223940 2.978055 4.494224 10.365960 0.000000 11 C 2.494413 4.455919 5.937028 10.045300 1.562286 12 C 3.551797 2.426239 3.608804 10.379418 1.547137 13 C 4.669571 3.427217 4.397057 11.817707 1.535195 14 C 3.024757 5.381966 7.021270 10.096673 2.552231 15 C 1.297462 4.886861 6.485026 8.869722 2.556103 16 C 5.516585 4.308227 4.663696 12.912777 2.578937 17 C 5.503051 3.719708 4.725907 12.223388 2.547414 18 C 1.376891 5.974092 7.732738 6.865991 4.435597 19 C 6.849107 5.232804 5.213254 14.214791 3.868746 20 C 6.838623 4.746287 5.266659 13.580906 3.843470 21 C 6.027943 2.199004 1.322607 12.213519 3.598316 22 C 2.314249 6.469001 7.930799 7.777513 4.814208 23 C 7.397664 5.391707 5.473894 14.496932 4.334016 24 C 2.452324 6.676793 8.568194 5.395996 5.540448 25 C 6.380169 1.324041 1.353059 11.670709 4.124730 26 C 3.741696 7.865915 9.647451 4.833131 6.833524 27 C 2.827265 6.458117 8.530495 4.835903 5.590518 28 C 4.875883 8.714851 10.563193 3.510617 7.928931 29 C 4.212241 7.463392 9.549960 3.513301 6.881971 30 C 5.070043 8.539984 10.523587 2.592321 7.955831 31 C 6.465305 9.666825 11.654949 1.162973 9.272366 32 H 3.328983 4.972727 6.094797 10.937673 2.144261 33 H 2.924386 2.725804 4.166246 9.392013 2.158661 34 H 4.023550 3.302138 3.921044 11.052390 2.193835 35 H 2.792297 5.281592 7.162457 9.309377 2.826143 36 H 4.061895 5.510003 6.980035 11.059178 2.767668 37 H 3.259729 6.386906 7.981517 10.144570 3.501962 38 H 3.771594 1.930547 4.062837 9.681479 1.934123 39 H 5.276876 3.571447 4.968540 11.525818 2.704811 40 H 7.579082 6.065506 5.762974 15.050364 4.732054 41 H 7.583727 5.326229 5.859068 13.999058 4.713121 42 H 6.376473 3.228114 2.150596 12.820016 4.004986 43 H 3.357810 7.327934 8.671984 7.749737 5.833842 44 H 7.087586 2.102890 2.148688 11.831873 4.960156 45 H 4.104859 8.291444 9.917306 5.634589 7.131328 46 H 2.444673 5.702351 7.858477 5.656992 4.800733 47 H 5.843119 9.670925 11.444030 3.490512 8.911540 48 H 4.842016 7.588353 9.735133 3.495440 7.204316 11 12 13 14 15 11 C 0.000000 12 C 2.545867 0.000000 13 C 2.526224 2.531065 0.000000 14 C 1.531125 3.902407 3.083628 0.000000 15 C 1.505235 2.896194 3.871579 2.486143 0.000000 16 C 3.163519 3.103809 1.395434 3.845903 4.484881 17 C 3.567292 3.643373 1.397066 3.633508 4.918685 18 C 3.674308 4.423844 5.907233 4.277862 2.220325 19 C 4.442142 4.407997 2.451674 4.865995 5.822766 20 C 4.742096 4.809687 2.442242 4.692841 6.170269 21 C 4.901117 2.535269 3.613957 6.120502 5.424382 22 C 3.914435 4.568450 6.189989 4.755421 2.439131 23 C 5.073060 5.093609 2.798962 5.199571 6.527117 24 C 4.938151 5.536080 7.042446 5.329421 3.582883 25 C 5.642452 3.475753 4.230115 6.569439 6.143646 26 C 6.168981 6.684716 8.340274 6.599342 4.730426 27 C 5.215226 5.768190 7.050597 5.378863 4.117617 28 C 7.359403 7.805728 9.442221 7.674676 5.977183 29 C 6.577156 7.033856 8.320081 6.649502 5.503204 30 C 7.540893 7.963919 9.439446 7.702344 6.306328 31 C 8.915377 9.283869 10.738280 9.008712 7.717236 32 H 1.094615 2.826099 2.624734 2.153291 2.108553 33 H 2.797720 1.093111 3.465921 4.137807 2.568923 34 H 2.762177 1.089956 2.833799 4.235952 3.102643 35 H 2.164180 4.172176 3.557446 1.090885 2.741158 36 H 2.172446 4.243562 2.714575 1.092996 3.441642 37 H 2.164982 4.701788 4.022903 1.093176 2.718217 38 H 3.219117 2.403294 2.745185 3.772870 3.745140 39 H 3.752151 3.873942 2.129003 3.633009 4.945520 40 H 5.154174 5.092211 3.427633 5.646107 6.461769 41 H 5.624972 5.718058 3.427671 5.395666 7.029603 42 H 5.089390 2.876083 3.916592 6.397243 5.605106 43 H 4.949223 5.447513 7.190840 5.796330 3.499367 44 H 6.491266 4.458542 5.030522 7.285334 6.983371 45 H 6.356629 6.874431 8.611065 6.902329 4.861785 46 H 4.559078 5.156374 6.199945 4.622926 3.706121 47 H 8.300254 8.715139 10.428590 8.647869 6.875465 48 H 7.039797 7.457670 8.566980 6.982196 6.133581 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.635254 6.824415 0.000000 19 C 1.385155 2.783250 7.995466 0.000000 20 C 2.758110 1.391402 8.158273 2.424791 0.000000 21 C 3.743782 4.301427 6.799773 4.505662 4.985417 22 C 6.648308 7.297930 1.373553 7.999695 8.560737 23 C 2.369116 2.387006 8.649681 1.387320 1.386469 24 C 7.908750 7.805460 1.470250 9.262194 9.174473 25 C 4.887133 4.348093 7.235712 5.559785 5.078348 26 C 9.123365 9.165650 2.511480 10.489932 10.530425 27 C 8.104581 7.582729 2.480574 9.410535 8.956945 28 C 10.317619 10.159412 3.780646 11.677551 11.538099 29 C 9.425107 8.751403 3.760580 10.714404 10.115891 30 C 10.459420 9.980269 4.273698 11.786086 11.356481 31 C 11.804614 11.198125 5.703025 13.117264 12.565220 32 H 2.736107 3.839599 4.309012 3.962307 4.805062 33 H 4.140623 4.491886 3.595925 5.473363 5.749202 34 H 2.897813 4.131418 4.746407 4.177506 5.127904 35 H 4.578860 3.855239 4.088493 5.602255 5.012069 36 H 3.393821 3.003861 5.344510 4.176731 3.853348 37 H 4.559718 4.632445 4.297038 5.522401 5.581474 38 H 4.030553 2.922235 4.921051 5.089328 4.242498 39 H 3.350793 1.084165 6.619409 3.867328 2.150117 40 H 2.153253 3.866579 8.643431 1.083380 3.410812 41 H 3.842144 2.165969 8.931131 3.400246 1.084125 42 H 3.667092 4.787582 7.068942 4.355943 5.350144 43 H 7.564857 8.336782 2.219174 8.904669 9.585596 44 H 5.776023 4.901593 7.944682 6.344582 5.538466 45 H 9.249055 9.558703 2.744936 10.616569 10.896304 46 H 7.338369 6.619331 2.665516 8.600618 7.983363 47 H 11.250999 11.191163 4.657324 12.619052 12.568069 48 H 9.763262 8.832114 4.628422 10.998993 10.164874 21 22 23 24 25 21 C 0.000000 22 C 6.860800 0.000000 23 C 5.053194 8.844080 0.000000 24 C 7.780784 2.540107 9.805294 0.000000 25 C 2.087513 7.659811 5.620388 7.915113 0.000000 26 C 8.845633 3.032600 11.107736 1.402965 9.054401 27 C 7.910545 3.774673 9.763400 1.402667 7.685376 28 C 9.872005 4.415500 12.212415 2.425232 9.866001 29 C 9.040652 4.957609 10.998484 2.425300 8.621474 30 C 9.965678 5.221783 12.169155 2.803678 9.673897 31 C 11.186567 6.627555 13.440388 4.233025 10.743287 32 H 4.943739 4.214867 4.829382 5.688094 6.036205 33 H 3.208682 3.817470 6.134385 4.607012 3.867957 34 H 2.649822 4.573439 5.120276 6.002306 4.135838 35 H 6.393028 4.862130 5.757259 4.889553 6.514572 36 H 6.149636 5.780375 4.345648 6.392590 6.576717 37 H 7.003260 4.632843 5.952242 5.357139 7.588901 38 H 3.682929 5.664807 5.143046 5.602633 3.152092 39 H 4.690722 7.284546 3.374886 7.431716 4.296907 40 H 5.013138 8.496054 2.162076 9.973838 6.303577 41 H 5.774359 9.436512 2.144310 9.852386 5.550586 42 H 1.081154 6.922189 5.140894 8.166554 3.147110 43 H 7.597067 1.080571 9.813093 2.949431 8.465614 44 H 3.132746 8.483139 6.212815 8.483071 1.081278 45 H 9.022864 2.737883 11.351523 2.164169 9.459345 46 H 7.284798 4.035034 8.855965 2.145748 6.950044 47 H 10.738387 5.077907 13.203998 3.408915 10.793266 48 H 9.348060 5.898882 11.151696 3.409041 8.697292 26 27 28 29 30 26 C 0.000000 27 C 2.414301 0.000000 28 C 1.385126 2.788887 0.000000 29 C 2.788441 1.385977 2.425918 0.000000 30 C 2.412675 2.412843 1.402722 1.401716 0.000000 31 C 3.718939 3.720532 2.453059 2.454247 1.429348 32 H 6.809511 6.137817 8.076547 7.516771 8.391950 33 H 5.707080 4.885358 6.798296 6.122382 6.982571 34 H 7.041516 6.444419 8.254789 7.750221 8.573568 35 H 6.219272 4.685862 7.159947 5.870725 7.016126 36 H 7.680771 6.364224 8.739539 7.602983 8.711423 37 H 6.505329 5.561191 7.605061 6.811206 7.744286 38 H 6.937195 5.234618 7.784854 6.308054 7.516269 39 H 8.821718 7.029455 9.707751 8.105845 9.394672 40 H 11.142143 10.231355 12.378720 11.562495 12.577605 41 H 11.233287 9.505861 12.169003 10.587749 11.880767 42 H 9.162110 8.460230 10.269712 9.646812 10.495839 43 H 2.927291 4.320211 4.262760 5.321672 5.303599 44 H 9.621387 8.102020 10.320633 8.914988 10.001161 45 H 1.085139 3.403959 2.131537 3.873468 3.389613 46 H 3.392356 1.084302 3.873096 2.149344 3.400026 47 H 2.147963 3.873683 1.084813 3.408096 2.157894 48 H 3.873335 2.148725 3.408235 1.084905 2.156885 31 32 33 34 35 31 C 0.000000 32 H 9.792451 0.000000 33 H 8.297382 3.271738 0.000000 34 H 9.933114 2.615371 1.780305 0.000000 35 H 8.258394 3.059945 4.232487 4.733317 0.000000 36 H 9.990679 2.501128 4.710336 4.540239 1.776677 37 H 9.054424 2.480134 4.847220 4.878167 1.774575 38 H 8.680932 4.033612 2.576759 3.456672 3.467863 39 H 10.543855 4.295177 4.525167 4.587006 3.536461 40 H 13.935477 4.491913 6.151966 4.657947 6.476110 41 H 13.027187 5.782544 6.602736 6.128844 5.570721 42 H 11.763429 4.903278 3.596714 2.551333 6.826663 43 H 6.638863 5.148774 4.661003 5.355340 5.918743 44 H 10.972440 6.968336 4.760551 5.187835 7.111899 45 H 4.582636 6.842428 5.921615 7.067618 6.682096 46 H 4.600642 5.566991 4.389072 5.934430 3.832739 47 H 2.673472 8.955885 7.692276 9.097878 8.178041 48 H 2.675561 8.045325 6.607584 8.272078 6.090547 36 37 38 39 40 36 H 0.000000 37 H 1.773028 0.000000 38 H 3.976103 4.807995 0.000000 39 H 3.137542 4.688737 2.436607 0.000000 40 H 4.987182 6.174508 6.065905 4.950613 0.000000 41 H 4.514192 6.282521 4.793796 2.502455 4.298660 42 H 6.415515 7.178240 4.511463 5.352568 4.643347 43 H 6.816532 5.594349 6.659897 8.345533 9.332032 44 H 7.260238 8.335886 3.678051 4.686480 7.122827 45 H 7.989558 6.712380 7.469045 9.326752 11.179408 46 H 5.535171 4.954018 4.316680 6.009359 9.474566 47 H 9.724410 8.516445 8.817975 10.766160 13.281975 48 H 7.850586 7.228423 6.389416 8.080144 11.905459 41 42 43 44 45 41 H 0.000000 42 H 6.228429 0.000000 43 H 10.480797 7.585679 0.000000 44 H 5.822737 4.163609 9.291060 0.000000 45 H 11.669893 9.215892 2.269305 10.109165 0.000000 46 H 8.486193 7.900346 4.787417 7.341583 4.295701 47 H 13.220458 11.088356 4.714963 11.255090 2.455734 48 H 10.533193 10.045315 6.342760 8.869766 4.958333 46 47 48 46 H 0.000000 47 H 4.957902 0.000000 48 H 2.483434 4.302981 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748924 0.0627281 0.0596222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.2272486850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000624 -0.001023 0.000030 Rot= 1.000000 -0.000008 0.000054 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3066 358. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2422 665. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887122 A.U. after 9 cycles NFock= 9 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 -0.000119556 -0.000020607 0.000009920 2 9 0.000122791 0.000062739 0.000093050 3 9 0.000203982 0.000038358 0.000062228 4 8 -0.000001794 0.000179302 0.000088105 5 7 -0.000000476 -0.000247243 -0.000036048 6 7 -0.000076337 -0.000077352 0.000186999 7 7 0.000009416 0.000053857 0.000185642 8 7 0.000214368 -0.000275826 -0.000081286 9 7 -0.000143273 -0.000045184 0.000064418 10 6 0.000092021 0.000005243 -0.000051671 11 6 0.000071800 -0.000052135 -0.000086490 12 6 -0.000166038 0.000162068 -0.000063057 13 6 0.000019840 -0.000048775 -0.000065582 14 6 -0.000012159 0.000009253 -0.000043152 15 6 0.000180288 -0.000067263 -0.000072447 16 6 -0.000026152 -0.000004059 -0.000093780 17 6 -0.000003593 -0.000013326 0.000023757 18 6 -0.000017150 0.000108824 -0.000049891 19 6 0.000082095 0.000027177 -0.000023208 20 6 0.000046202 -0.000033161 0.000090060 21 6 0.000041068 0.000290636 -0.000005863 22 6 0.000052144 -0.000019668 -0.000010748 23 6 -0.000295922 -0.000037555 -0.000135342 24 6 0.000088024 -0.000007095 -0.000016523 25 6 -0.000150997 0.000147193 -0.000072255 26 6 -0.000033092 0.000071672 -0.000172570 27 6 -0.000026508 -0.000017740 0.000024476 28 6 -0.000200790 -0.000009120 -0.000080029 29 6 0.000032192 -0.000079913 0.000264680 30 6 0.000038197 0.000020492 -0.000040551 31 6 0.000256589 0.000079746 -0.000098925 32 1 0.000006247 -0.000045527 0.000065060 33 1 0.000011036 -0.000065156 -0.000030880 34 1 -0.000101711 -0.000064970 0.000062992 35 1 -0.000028933 0.000054337 0.000092680 36 1 -0.000072471 0.000027785 -0.000018151 37 1 -0.000011242 -0.000021362 0.000019646 38 1 -0.000067771 -0.000060772 -0.000062223 39 1 0.000067711 -0.000003573 0.000043186 40 1 0.000003001 0.000004002 -0.000026114 41 1 -0.000024643 -0.000006805 0.000028730 42 1 -0.000047236 -0.000016963 0.000031828 43 1 0.000011037 -0.000002323 -0.000040618 44 1 -0.000010571 0.000031425 -0.000003573 45 1 -0.000026177 -0.000029182 0.000051851 46 1 -0.000080642 -0.000035486 0.000044277 47 1 0.000046191 0.000023365 -0.000046972 48 1 0.000048995 0.000010668 -0.000005636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295922 RMS 0.000091734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216062 RMS 0.000067660 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.95D-06 DEPred=-1.41D-05 R= 6.34D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-02 DXNew= 4.2426D-01 1.4105D-01 Trust test= 6.34D-01 RLast= 4.70D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00337 0.00380 0.00687 0.00710 0.00891 Eigenvalues --- 0.00943 0.01155 0.01248 0.01477 0.01673 Eigenvalues --- 0.01693 0.01694 0.01709 0.01783 0.01843 Eigenvalues --- 0.01970 0.02061 0.02065 0.02128 0.02135 Eigenvalues --- 0.02162 0.02169 0.02171 0.02173 0.02182 Eigenvalues --- 0.02204 0.02209 0.02226 0.02235 0.02260 Eigenvalues --- 0.02262 0.02273 0.02335 0.02390 0.02491 Eigenvalues --- 0.02541 0.02558 0.02845 0.03834 0.04791 Eigenvalues --- 0.04839 0.05147 0.05507 0.05616 0.05683 Eigenvalues --- 0.05841 0.06598 0.07416 0.09345 0.12822 Eigenvalues --- 0.14493 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16044 0.16177 0.16926 Eigenvalues --- 0.17299 0.18740 0.19009 0.21954 0.22326 Eigenvalues --- 0.22586 0.22856 0.23257 0.23638 0.23988 Eigenvalues --- 0.24130 0.24295 0.24787 0.24827 0.24996 Eigenvalues --- 0.25000 0.25000 0.25000 0.25147 0.25455 Eigenvalues --- 0.26150 0.27293 0.27848 0.29156 0.29421 Eigenvalues --- 0.29547 0.31189 0.32099 0.33303 0.34356 Eigenvalues --- 0.34442 0.34450 0.34519 0.34786 0.35037 Eigenvalues --- 0.35331 0.35379 0.35402 0.35457 0.35491 Eigenvalues --- 0.35505 0.35602 0.35729 0.35835 0.35892 Eigenvalues --- 0.35944 0.39518 0.41062 0.41572 0.42270 Eigenvalues --- 0.42842 0.42997 0.44613 0.45417 0.45589 Eigenvalues --- 0.46379 0.46610 0.47171 0.47454 0.47492 Eigenvalues --- 0.47863 0.47998 0.48123 0.48999 0.51834 Eigenvalues --- 0.52699 0.53333 0.55016 0.56533 0.58904 Eigenvalues --- 0.61280 0.64779 1.26096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-9.11697094D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.39200 0.29613 0.24465 0.06857 -0.00135 Iteration 1 RMS(Cart)= 0.01002468 RMS(Int)= 0.00001625 Iteration 2 RMS(Cart)= 0.00003285 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31085 -0.00001 0.00033 -0.00025 0.00008 3.31093 R2 3.23802 0.00014 0.00017 0.00017 0.00034 3.23836 R3 2.55831 0.00012 0.00017 0.00005 0.00022 2.55853 R4 2.53117 -0.00022 -0.00030 -0.00006 -0.00036 2.53082 R5 2.65281 -0.00001 0.00000 -0.00026 -0.00025 2.65255 R6 1.84629 -0.00004 -0.00002 -0.00000 -0.00002 1.84627 R7 2.55271 0.00003 0.00033 -0.00042 -0.00009 2.55263 R8 2.73756 -0.00004 -0.00021 0.00016 -0.00006 2.73750 R9 2.53852 0.00003 0.00002 0.00018 0.00019 2.53871 R10 2.45185 -0.00019 -0.00015 -0.00016 -0.00030 2.45154 R11 2.60195 -0.00012 0.00021 -0.00049 -0.00028 2.60167 R12 2.50208 0.00003 -0.00007 0.00018 0.00010 2.50218 R13 2.49936 -0.00013 0.00008 -0.00045 -0.00037 2.49899 R14 2.55691 -0.00015 0.00010 -0.00040 -0.00030 2.55661 R15 2.19770 -0.00016 -0.00001 -0.00010 -0.00010 2.19760 R16 2.95229 0.00012 0.00087 -0.00077 0.00010 2.95240 R17 2.92366 -0.00002 0.00022 -0.00024 -0.00002 2.92364 R18 2.90110 -0.00019 0.00006 -0.00041 -0.00035 2.90075 R19 2.89341 -0.00009 0.00017 -0.00041 -0.00024 2.89317 R20 2.84448 0.00002 0.00015 -0.00020 -0.00006 2.84443 R21 2.06852 0.00006 -0.00010 0.00033 0.00023 2.06875 R22 2.06568 -0.00001 -0.00004 0.00006 0.00001 2.06569 R23 2.05972 0.00011 0.00002 0.00014 0.00016 2.05988 R24 2.63699 -0.00015 -0.00014 -0.00005 -0.00019 2.63680 R25 2.64007 -0.00013 0.00018 -0.00041 -0.00023 2.63984 R26 2.06147 -0.00006 -0.00005 -0.00006 -0.00010 2.06137 R27 2.06546 0.00007 -0.00001 0.00013 0.00012 2.06558 R28 2.06580 0.00002 -0.00003 0.00008 0.00005 2.06585 R29 2.61756 -0.00003 -0.00010 0.00006 -0.00003 2.61753 R30 2.62937 0.00001 -0.00010 0.00009 -0.00001 2.62936 R31 2.04878 0.00001 -0.00000 0.00005 0.00004 2.04882 R32 2.59564 -0.00000 -0.00013 0.00015 0.00002 2.59566 R33 2.77837 -0.00000 0.00010 -0.00015 -0.00004 2.77833 R34 2.62165 0.00002 0.00014 -0.00013 0.00002 2.62167 R35 2.04729 -0.00002 0.00004 -0.00009 -0.00005 2.04724 R36 2.62005 -0.00002 0.00013 -0.00017 -0.00004 2.62001 R37 2.04870 -0.00002 0.00006 -0.00011 -0.00005 2.04865 R38 2.04308 0.00005 0.00006 0.00003 0.00008 2.04317 R39 2.04198 -0.00002 0.00006 -0.00013 -0.00007 2.04192 R40 2.65122 -0.00013 -0.00000 -0.00025 -0.00026 2.65096 R41 2.65066 -0.00015 0.00032 -0.00063 -0.00031 2.65035 R42 2.04332 0.00003 0.00009 -0.00008 0.00001 2.04332 R43 2.61751 -0.00001 -0.00011 0.00012 0.00001 2.61752 R44 2.05062 0.00006 0.00003 0.00010 0.00013 2.05075 R45 2.61912 0.00005 -0.00017 0.00026 0.00009 2.61921 R46 2.04903 0.00004 -0.00006 0.00017 0.00011 2.04915 R47 2.65076 -0.00011 0.00016 -0.00039 -0.00023 2.65053 R48 2.05000 0.00001 0.00004 -0.00002 0.00002 2.05002 R49 2.64886 -0.00010 0.00008 -0.00026 -0.00018 2.64868 R50 2.05017 0.00001 0.00007 -0.00006 0.00002 2.05019 R51 2.70108 0.00012 -0.00011 0.00036 0.00025 2.70133 A1 1.56142 -0.00006 0.00012 -0.00035 -0.00023 1.56119 A2 1.87270 0.00002 0.00072 -0.00057 0.00015 1.87285 A3 2.09627 -0.00003 -0.00002 0.00011 0.00009 2.09636 A4 1.90964 -0.00011 -0.00012 -0.00021 -0.00032 1.90931 A5 2.27657 0.00014 0.00015 0.00012 0.00027 2.27684 A6 1.95844 0.00012 0.00032 -0.00010 0.00022 1.95866 A7 1.79162 0.00011 0.00079 -0.00070 0.00009 1.79171 A8 1.78982 0.00017 0.00115 -0.00118 -0.00002 1.78980 A9 1.87307 0.00001 0.00067 -0.00064 0.00003 1.87310 A10 1.90494 -0.00004 0.00045 -0.00034 0.00011 1.90505 A11 1.93240 0.00005 -0.00014 0.00010 -0.00004 1.93236 A12 1.91847 0.00017 0.00004 0.00067 0.00071 1.91918 A13 1.90738 -0.00013 -0.00055 -0.00023 -0.00078 1.90660 A14 1.92685 -0.00006 -0.00045 0.00042 -0.00003 1.92682 A15 1.94053 -0.00021 -0.00008 -0.00082 -0.00090 1.93962 A16 1.96980 0.00013 0.00048 -0.00025 0.00023 1.97003 A17 1.85498 0.00006 -0.00023 0.00058 0.00036 1.85534 A18 1.91855 0.00004 0.00011 -0.00018 -0.00007 1.91848 A19 1.90330 0.00003 -0.00017 0.00030 0.00013 1.90343 A20 1.87342 -0.00004 -0.00014 0.00046 0.00032 1.87374 A21 1.94714 0.00006 0.00019 0.00011 0.00031 1.94745 A22 1.89310 -0.00002 -0.00023 0.00039 0.00016 1.89326 A23 1.87794 0.00003 0.00016 -0.00010 0.00007 1.87800 A24 1.89307 -0.00006 -0.00006 -0.00047 -0.00053 1.89255 A25 1.94452 -0.00005 -0.00016 -0.00006 -0.00021 1.94430 A26 1.90721 0.00004 0.00008 0.00014 0.00023 1.90743 A27 2.15047 -0.00018 -0.00014 0.00004 -0.00010 2.15038 A28 2.10410 0.00010 0.00013 -0.00016 -0.00003 2.10406 A29 2.02860 0.00008 0.00002 0.00011 0.00012 2.02872 A30 1.92202 -0.00013 -0.00020 -0.00057 -0.00077 1.92124 A31 1.93127 -0.00003 0.00002 -0.00011 -0.00009 1.93117 A32 1.92076 0.00002 0.00002 0.00017 0.00019 1.92095 A33 1.90043 0.00006 0.00007 0.00010 0.00017 1.90060 A34 1.89690 0.00006 0.00012 0.00017 0.00030 1.89719 A35 1.89179 0.00002 -0.00002 0.00026 0.00024 1.89202 A36 1.98163 0.00000 -0.00031 0.00040 0.00008 1.98172 A37 2.10936 0.00012 0.00028 0.00001 0.00030 2.10966 A38 2.19188 -0.00012 0.00001 -0.00037 -0.00035 2.19153 A39 2.08316 -0.00013 -0.00014 -0.00005 -0.00018 2.08298 A40 2.04108 0.00014 0.00008 0.00016 0.00025 2.04132 A41 2.15894 -0.00002 0.00005 -0.00012 -0.00006 2.15888 A42 2.13433 -0.00005 -0.00005 -0.00006 -0.00011 2.13422 A43 2.05325 -0.00006 -0.00026 -0.00018 -0.00044 2.05280 A44 2.09557 0.00010 0.00031 0.00024 0.00055 2.09613 A45 1.99977 -0.00005 -0.00008 -0.00007 -0.00016 1.99961 A46 2.07512 -0.00009 0.00019 -0.00060 -0.00040 2.07472 A47 2.20828 0.00015 -0.00010 0.00067 0.00056 2.20884 A48 2.04922 0.00002 0.00003 0.00008 0.00011 2.04934 A49 2.11121 0.00001 0.00003 0.00002 0.00005 2.11125 A50 2.12275 -0.00002 -0.00006 -0.00010 -0.00016 2.12259 A51 2.06777 0.00003 0.00007 0.00010 0.00017 2.06794 A52 2.12204 0.00002 0.00011 0.00001 0.00012 2.12216 A53 2.09337 -0.00005 -0.00018 -0.00011 -0.00029 2.09308 A54 1.92889 -0.00002 -0.00063 0.00088 0.00025 1.92914 A55 2.14391 0.00003 0.00006 -0.00005 0.00001 2.14392 A56 2.21035 -0.00001 0.00057 -0.00082 -0.00025 2.21010 A57 1.92348 -0.00001 -0.00004 0.00013 0.00009 1.92357 A58 2.10719 0.00004 0.00021 -0.00011 0.00011 2.10730 A59 2.25249 -0.00003 -0.00018 -0.00002 -0.00020 2.25230 A60 2.06964 0.00001 0.00008 -0.00002 0.00006 2.06970 A61 2.08606 0.00005 0.00003 0.00014 0.00017 2.08623 A62 2.12749 -0.00007 -0.00012 -0.00012 -0.00023 2.12726 A63 2.12686 0.00013 -0.00026 0.00075 0.00049 2.12735 A64 2.08375 -0.00010 0.00011 -0.00051 -0.00040 2.08335 A65 2.07258 -0.00003 0.00014 -0.00024 -0.00010 2.07248 A66 2.00476 -0.00016 -0.00120 0.00121 0.00001 2.00477 A67 2.12214 0.00010 0.00053 -0.00042 0.00011 2.12225 A68 2.15627 0.00006 0.00067 -0.00079 -0.00012 2.15615 A69 2.10979 0.00002 -0.00008 0.00015 0.00007 2.10986 A70 2.10024 -0.00004 -0.00001 -0.00018 -0.00019 2.10005 A71 2.07313 0.00002 0.00009 0.00003 0.00012 2.07325 A72 2.10919 -0.00004 -0.00010 -0.00005 -0.00015 2.10904 A73 2.07181 -0.00007 -0.00005 -0.00041 -0.00046 2.07135 A74 2.10218 0.00011 0.00015 0.00046 0.00061 2.10279 A75 2.09198 0.00008 -0.00003 0.00030 0.00027 2.09224 A76 2.10046 0.00003 0.00000 0.00026 0.00026 2.10072 A77 2.09074 -0.00011 0.00003 -0.00056 -0.00053 2.09021 A78 2.09241 0.00011 -0.00004 0.00049 0.00045 2.09286 A79 2.10032 -0.00001 0.00004 0.00003 0.00006 2.10039 A80 2.09045 -0.00011 0.00000 -0.00052 -0.00052 2.08993 A81 2.09041 -0.00015 0.00011 -0.00066 -0.00054 2.08987 A82 2.09493 0.00006 -0.00008 0.00028 0.00020 2.09513 A83 2.09784 0.00010 -0.00003 0.00037 0.00035 2.09819 A84 3.14053 0.00000 0.00004 -0.00001 0.00003 3.14056 A85 3.14113 -0.00000 0.00000 -0.00009 -0.00009 3.14104 D1 0.00657 -0.00000 -0.00002 -0.00019 -0.00021 0.00636 D2 3.12293 0.00001 -0.00079 0.00164 0.00084 3.12377 D3 -0.00502 0.00001 0.00031 0.00003 0.00035 -0.00468 D4 3.13110 0.00001 0.00028 -0.00010 0.00018 3.13128 D5 -2.78264 -0.00017 0.00010 -0.00133 -0.00123 -2.78387 D6 -0.70429 0.00003 0.00078 -0.00109 -0.00031 -0.70460 D7 1.42016 -0.00004 0.00043 -0.00072 -0.00029 1.41987 D8 3.10745 -0.00002 -0.00037 -0.00002 -0.00038 3.10707 D9 0.00206 -0.00006 -0.00077 -0.00054 -0.00131 0.00075 D10 -0.99556 -0.00001 -0.00247 0.00192 -0.00056 -0.99612 D11 1.08849 -0.00006 -0.00258 0.00166 -0.00092 1.08757 D12 -3.13344 -0.00001 -0.00251 0.00198 -0.00053 -3.13397 D13 2.10117 0.00003 -0.00198 0.00255 0.00057 2.10174 D14 -2.09796 -0.00002 -0.00208 0.00229 0.00021 -2.09775 D15 -0.03671 0.00003 -0.00202 0.00262 0.00060 -0.03610 D16 -0.00736 0.00006 0.00078 0.00056 0.00134 -0.00602 D17 -3.14087 0.00001 0.00033 -0.00019 0.00014 -3.14073 D18 -3.10780 0.00002 0.00032 -0.00003 0.00029 -3.10751 D19 0.04187 -0.00003 -0.00012 -0.00078 -0.00091 0.04097 D20 -0.00614 -0.00001 -0.00029 0.00029 0.00000 -0.00613 D21 -3.12109 -0.00003 0.00053 -0.00164 -0.00111 -3.12220 D22 0.00217 0.00002 0.00055 -0.00027 0.00027 0.00244 D23 -3.13334 0.00000 0.00007 -0.00008 -0.00000 -3.13334 D24 0.00388 0.00004 0.00055 0.00036 0.00091 0.00479 D25 3.14063 0.00001 0.00028 -0.00011 0.00017 3.14079 D26 0.00900 -0.00003 -0.00040 -0.00032 -0.00072 0.00828 D27 -3.14106 0.00002 0.00006 0.00047 0.00054 -3.14052 D28 -0.00812 -0.00000 -0.00011 -0.00003 -0.00014 -0.00826 D29 3.13843 0.00002 0.00017 0.00045 0.00061 3.13904 D30 -0.89845 -0.00003 -0.00685 -0.00049 -0.00734 -0.90579 D31 1.26678 -0.00004 -0.00640 -0.00155 -0.00795 1.25883 D32 -2.96751 0.00002 -0.00646 -0.00076 -0.00722 -2.97472 D33 -2.96808 -0.00009 -0.00780 -0.00008 -0.00788 -2.97596 D34 -0.80285 -0.00009 -0.00736 -0.00114 -0.00850 -0.81135 D35 1.24605 -0.00004 -0.00742 -0.00035 -0.00776 1.23829 D36 1.19793 -0.00005 -0.00693 -0.00087 -0.00780 1.19012 D37 -2.92003 -0.00005 -0.00649 -0.00193 -0.00842 -2.92845 D38 -0.87113 0.00000 -0.00654 -0.00114 -0.00768 -0.87881 D39 1.16801 -0.00010 -0.00415 0.00027 -0.00387 1.16414 D40 -0.91606 -0.00008 -0.00394 0.00003 -0.00391 -0.91998 D41 -3.01597 -0.00006 -0.00391 0.00019 -0.00372 -3.01969 D42 -3.06528 -0.00001 -0.00304 -0.00032 -0.00336 -3.06864 D43 1.13383 0.00001 -0.00283 -0.00057 -0.00340 1.13043 D44 -0.96608 0.00003 -0.00280 -0.00040 -0.00321 -0.96928 D45 -0.95980 -0.00010 -0.00398 0.00010 -0.00388 -0.96368 D46 -3.04387 -0.00007 -0.00378 -0.00015 -0.00393 -3.04780 D47 1.13941 -0.00005 -0.00375 0.00001 -0.00374 1.13567 D48 -3.08970 0.00006 0.00379 -0.00061 0.00318 -3.08652 D49 0.05900 0.00006 0.00304 0.00098 0.00402 0.06302 D50 1.13393 0.00009 0.00339 0.00025 0.00364 1.13757 D51 -2.00056 0.00009 0.00263 0.00185 0.00448 -1.99608 D52 -0.97817 0.00000 0.00397 -0.00069 0.00328 -0.97489 D53 2.17053 0.00000 0.00322 0.00090 0.00412 2.17465 D54 1.12382 0.00002 0.00113 -0.00043 0.00070 1.12452 D55 -0.97814 0.00005 0.00117 -0.00011 0.00106 -0.97709 D56 -3.06851 0.00003 0.00117 -0.00047 0.00070 -3.06781 D57 -1.07021 -0.00002 0.00049 0.00062 0.00111 -1.06910 D58 3.11101 0.00000 0.00053 0.00093 0.00147 3.11248 D59 1.02064 -0.00002 0.00053 0.00058 0.00111 1.02175 D60 -3.11962 -0.00001 0.00071 -0.00002 0.00069 -3.11893 D61 1.06160 0.00001 0.00074 0.00030 0.00104 1.06265 D62 -1.02877 -0.00001 0.00075 -0.00006 0.00069 -1.02808 D63 1.93912 0.00009 0.00111 -0.00026 0.00085 1.93996 D64 -1.23093 0.00010 0.00023 0.00181 0.00204 -1.22889 D65 -2.16681 -0.00006 0.00144 -0.00166 -0.00022 -2.16702 D66 0.94634 -0.00004 0.00056 0.00041 0.00097 0.94731 D67 -0.09889 -0.00003 0.00121 -0.00113 0.00008 -0.09880 D68 3.01426 -0.00001 0.00033 0.00094 0.00127 3.01553 D69 0.00134 0.00004 0.00049 0.00007 0.00055 0.00189 D70 -3.13958 0.00000 -0.00022 0.00067 0.00045 -3.13913 D71 3.13611 0.00004 0.00121 -0.00147 -0.00025 3.13585 D72 -0.00480 0.00000 0.00050 -0.00086 -0.00036 -0.00516 D73 3.13908 -0.00001 0.00006 -0.00062 -0.00056 3.13853 D74 0.00632 0.00000 0.00004 -0.00050 -0.00047 0.00585 D75 0.00412 -0.00001 -0.00065 0.00087 0.00023 0.00434 D76 -3.12865 0.00000 -0.00067 0.00098 0.00032 -3.12833 D77 -3.13897 -0.00003 -0.00074 0.00085 0.00011 -3.13887 D78 0.00288 -0.00002 -0.00056 0.00061 0.00005 0.00293 D79 0.00195 0.00000 -0.00005 0.00025 0.00021 0.00216 D80 -3.13938 0.00001 0.00014 0.00002 0.00015 -3.13922 D81 -0.00070 0.00001 0.00033 -0.00029 0.00004 -0.00067 D82 -3.14127 0.00000 0.00014 -0.00027 -0.00013 -3.14140 D83 3.13185 -0.00000 0.00035 -0.00041 -0.00006 3.13179 D84 -0.00871 -0.00001 0.00016 -0.00038 -0.00022 -0.00894 D85 0.00282 -0.00002 -0.00055 0.00012 -0.00043 0.00239 D86 -3.13272 -0.00001 -0.00052 0.00027 -0.00025 -3.13297 D87 3.13778 -0.00000 -0.00003 -0.00009 -0.00012 3.13765 D88 0.00224 0.00000 0.00000 0.00005 0.00005 0.00229 D89 -3.03024 -0.00000 0.00097 -0.00118 -0.00021 -3.03046 D90 0.11196 -0.00000 0.00109 -0.00124 -0.00015 0.11181 D91 0.11824 -0.00002 0.00043 -0.00096 -0.00053 0.11772 D92 -3.02274 -0.00002 0.00055 -0.00102 -0.00047 -3.02320 D93 3.14135 0.00000 0.00015 -0.00011 0.00004 3.14139 D94 0.00182 -0.00000 -0.00031 0.00039 0.00008 0.00190 D95 -0.00050 -0.00000 -0.00003 0.00012 0.00009 -0.00041 D96 -3.14003 -0.00001 -0.00049 0.00063 0.00014 -3.13990 D97 3.14126 -0.00001 -0.00030 0.00014 -0.00016 3.14110 D98 -0.00242 -0.00000 0.00017 -0.00037 -0.00020 -0.00262 D99 -0.00135 -0.00000 -0.00011 0.00011 0.00001 -0.00134 D100 3.13817 0.00000 0.00036 -0.00039 -0.00004 3.13813 D101 -3.13547 0.00000 0.00013 -0.00004 0.00009 -3.13538 D102 0.01505 0.00000 0.00014 0.00007 0.00021 0.01526 D103 0.00551 0.00000 0.00001 0.00002 0.00004 0.00554 D104 -3.12715 0.00000 0.00003 0.00013 0.00015 -3.12700 D105 3.13646 -0.00000 -0.00011 -0.00003 -0.00014 3.13632 D106 -0.00321 -0.00000 -0.00013 -0.00005 -0.00017 -0.00338 D107 -0.00454 -0.00000 0.00000 -0.00009 -0.00008 -0.00462 D108 3.13898 -0.00000 -0.00001 -0.00010 -0.00012 3.13886 D109 -0.00272 0.00000 -0.00001 0.00004 0.00004 -0.00269 D110 -3.14007 0.00000 -0.00003 0.00008 0.00005 -3.14002 D111 3.13007 -0.00000 -0.00002 -0.00006 -0.00008 3.12999 D112 -0.00727 -0.00000 -0.00004 -0.00003 -0.00007 -0.00734 D113 0.00081 0.00000 -0.00003 0.00008 0.00006 0.00086 D114 -3.13957 -0.00000 0.00003 -0.00003 -0.00000 -3.13958 D115 3.14044 0.00000 -0.00001 0.00010 0.00009 3.14053 D116 0.00006 0.00000 0.00005 -0.00002 0.00003 0.00009 D117 -0.00111 -0.00000 -0.00001 -0.00005 -0.00006 -0.00117 D118 -3.14089 -0.00000 -0.00008 0.00006 -0.00002 -3.14091 D119 3.13626 -0.00000 0.00001 -0.00008 -0.00007 3.13619 D120 -0.00353 -0.00000 -0.00006 0.00003 -0.00003 -0.00356 D121 0.00206 0.00000 0.00003 -0.00002 0.00001 0.00208 D122 -3.14134 -0.00000 0.00010 -0.00012 -0.00003 -3.14137 D123 -3.14074 0.00000 -0.00003 0.00010 0.00007 -3.14066 D124 -0.00096 0.00000 0.00004 -0.00000 0.00003 -0.00092 Item Value Threshold Converged? Maximum Force 0.000216 0.000002 NO RMS Force 0.000068 0.000001 NO Maximum Displacement 0.043051 0.000006 NO RMS Displacement 0.010029 0.000004 NO Predicted change in Energy=-4.545909D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742664 -1.735115 2.575391 2 9 0 -3.570083 -1.079421 1.756685 3 9 0 -7.013674 -1.102575 -1.411063 4 8 0 -0.868231 0.253797 -1.274052 5 7 0 -2.100943 2.040407 0.701315 6 7 0 1.541878 -1.030077 0.244553 7 7 0 -1.787276 2.734214 -0.414430 8 7 0 -3.460832 3.758093 0.699535 9 7 0 8.623674 0.999396 -1.662032 10 6 0 -1.553845 -0.223153 -0.145891 11 6 0 -0.891214 -1.577674 0.262889 12 6 0 -1.413338 0.801911 1.004368 13 6 0 -3.034738 -0.462400 -0.471414 14 6 0 -0.805284 -2.532517 -0.930780 15 6 0 0.471517 -1.400527 0.877075 16 6 0 -3.968958 -0.875867 0.478972 17 6 0 -3.514948 -0.278903 -1.770330 18 6 0 2.643241 -0.980834 1.069172 19 6 0 -5.306627 -1.097433 0.195854 20 6 0 -4.848809 -0.488860 -2.106068 21 6 0 -3.100914 2.662865 1.347380 22 6 0 2.395658 -1.330402 2.374233 23 6 0 -5.725031 -0.894915 -1.111282 24 6 0 3.935663 -0.566977 0.503543 25 6 0 -2.633127 3.751979 -0.370606 26 6 0 5.122229 -0.619621 1.250015 27 6 0 3.991027 -0.104518 -0.819364 28 6 0 6.327587 -0.217573 0.698601 29 6 0 5.192018 0.299201 -1.381239 30 6 0 6.370494 0.246520 -0.624300 31 6 0 7.612663 0.661540 -1.197180 32 1 0 -1.539179 -2.018425 1.027301 33 1 0 -0.351553 1.020572 1.144749 34 1 0 -1.827282 0.414332 1.935293 35 1 0 -0.144307 -2.119470 -1.693939 36 1 0 -1.794150 -2.692882 -1.368050 37 1 0 -0.408896 -3.499433 -0.609783 38 1 0 -1.039560 1.213794 -1.333934 39 1 0 -2.805313 0.030092 -2.529544 40 1 0 -5.994749 -1.416263 0.969475 41 1 0 -5.209429 -0.343225 -3.118006 42 1 0 -3.522362 2.292070 2.271437 43 1 0 3.078757 -1.366088 3.210689 44 1 0 -2.643210 4.513668 -1.138002 45 1 0 5.111144 -0.985922 2.271474 46 1 0 3.073629 -0.066684 -1.396245 47 1 0 7.240339 -0.263231 1.283106 48 1 0 5.225280 0.657350 -2.404792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438468 0.000000 3 F 8.743723 4.679046 0.000000 4 O 4.622657 4.273504 6.294838 0.000000 5 N 5.084568 3.606315 6.202854 2.934898 0.000000 6 N 2.562934 5.331147 8.714573 3.124598 4.786089 7 N 5.942602 4.736660 6.559684 2.781377 1.350792 8 N 7.166836 4.952882 6.379921 4.785051 2.190832 9 N 9.356475 12.833426 15.779985 9.529045 11.031161 10 C 3.868508 2.901415 5.673075 1.403671 2.478060 11 C 2.835844 3.107414 6.364931 2.391025 3.840075 12 C 3.681434 2.959213 6.389455 2.405986 1.448625 13 C 5.017130 2.373127 4.138199 2.418867 2.917415 14 C 3.914744 4.120445 6.389015 2.808085 5.025346 15 C 1.752069 4.148657 7.832779 3.026394 4.299822 16 C 5.228065 1.353915 3.590811 3.736809 3.470385 17 C 6.255645 3.617140 3.612283 2.745027 3.672552 18 C 2.539651 6.252023 9.971077 4.398346 5.636532 19 C 6.531673 2.334973 2.344402 4.866806 4.514193 20 C 7.398228 4.111540 2.355062 4.133860 4.672190 21 C 5.968527 3.793725 6.090750 4.202426 1.343427 22 C 1.713664 6.002868 10.144747 5.145157 5.863483 23 C 7.491900 3.592085 1.339250 4.993450 5.003563 24 C 3.981500 7.626873 11.128367 5.187572 6.578615 25 C 7.084000 5.361500 6.621060 4.020989 2.088471 26 C 4.709728 8.719199 12.433613 6.558917 7.716932 27 C 4.973437 8.047165 11.065698 4.893621 6.635154 28 C 6.084131 9.991307 13.535995 7.476185 8.725744 29 C 6.292068 9.408591 12.285958 6.061367 7.781781 30 C 6.770330 10.307390 13.474977 7.267831 8.760167 31 C 8.195922 11.696584 14.733892 8.491038 9.992983 32 H 2.771940 2.353359 6.062548 3.302937 4.110470 33 H 3.292090 3.891449 7.444715 2.589497 2.072936 34 H 3.410933 2.302293 6.355923 3.353422 2.059542 35 H 4.377400 4.972369 6.949985 2.516499 5.183652 36 H 4.785757 3.939691 5.456588 3.090159 5.174981 37 H 3.818932 4.631385 7.071779 3.839138 5.939009 38 H 5.211065 4.605898 6.407928 0.977002 2.439684 39 H 6.462543 4.493067 4.499359 2.319179 3.869877 40 H 6.933496 2.571413 2.608365 5.839837 5.213656 41 H 8.353414 5.195387 2.597223 4.754219 5.470977 42 H 5.873759 3.410894 6.105217 4.875393 2.132850 43 H 2.448901 6.812003 11.103476 6.189963 6.688083 44 H 8.018773 6.365607 7.121636 4.616878 3.129562 45 H 4.442665 8.696980 12.672249 7.061202 7.977359 46 H 4.898056 7.423309 10.140364 3.956754 5.967896 47 H 6.786474 10.851529 14.530655 8.517939 9.638713 48 H 7.114771 9.883961 12.404710 6.210661 8.076775 6 7 8 9 10 6 N 0.000000 7 N 5.068274 0.000000 8 N 6.939790 2.256110 0.000000 9 N 7.609577 10.627981 12.618347 0.000000 10 C 3.222898 2.978694 4.494626 10.362200 0.000000 11 C 2.494020 4.455790 5.938350 10.043889 1.562340 12 C 3.559045 2.426234 3.608901 10.387026 1.547125 13 C 4.666935 3.431872 4.400595 11.809869 1.535008 14 C 3.024550 5.382321 7.020087 10.095266 2.551383 15 C 1.297301 4.885306 6.488933 8.869293 2.556317 16 C 5.517975 4.311681 4.666950 12.910263 2.578617 17 C 5.495043 3.728564 4.732916 12.206224 2.547123 18 C 1.376744 5.969266 7.736521 6.866321 4.434635 19 C 6.849009 5.238301 5.218887 14.209212 3.868401 20 C 6.830755 4.756346 5.275841 13.561706 3.843135 21 C 6.034033 2.198797 1.322411 12.218414 3.598941 22 C 2.314017 6.464880 7.936993 7.778662 4.814104 23 C 7.393546 5.400194 5.482348 14.483683 4.333825 24 C 2.451886 6.670275 8.570459 5.396359 5.538472 25 C 6.377864 1.324096 1.352898 11.660191 4.125169 26 C 3.741436 7.858744 9.650718 4.833358 6.831962 27 C 2.826113 6.450671 8.529773 4.836334 5.586882 28 C 4.875381 8.706486 10.564993 3.510786 7.926548 29 C 4.211140 7.454834 9.548055 3.513600 6.877907 30 C 5.069530 8.531230 10.523244 2.592399 7.952648 31 C 6.464874 9.657512 11.653689 1.162917 9.268913 32 H 3.329030 4.972697 6.096584 10.937246 2.144667 33 H 2.932677 2.725602 4.166516 9.403891 2.158265 34 H 4.036850 3.302219 3.921265 11.068221 2.193737 35 H 2.790654 5.281547 7.160573 9.306226 2.824760 36 H 4.061341 5.510246 6.976232 11.056690 2.766041 37 H 3.260848 6.387210 7.981247 10.145641 3.501445 38 H 3.767014 1.927756 4.058449 9.671179 1.934102 39 H 5.264754 3.580835 4.975403 11.502777 2.704091 40 H 7.581253 6.069965 5.767804 15.048539 4.731721 41 H 7.573553 5.337703 5.869583 13.974162 4.712873 42 H 6.386818 3.227986 2.150323 12.832356 4.005606 43 H 3.357509 7.323403 8.679248 7.751453 5.833860 44 H 7.082339 2.103007 2.148474 11.813865 4.960693 45 H 4.104877 8.285028 9.922471 5.634876 7.130746 46 H 2.442664 5.695383 7.856233 5.657752 4.795976 47 H 5.842868 9.662512 11.446688 3.490226 8.909619 48 H 4.840857 7.579634 9.731392 3.495392 7.199615 11 12 13 14 15 11 C 0.000000 12 C 2.546533 0.000000 13 C 2.525417 2.530880 0.000000 14 C 1.530997 3.902939 3.076828 0.000000 15 C 1.505205 2.901657 3.871993 2.485952 0.000000 16 C 3.164132 3.101963 1.395333 3.839365 4.489050 17 C 3.564374 3.644705 1.396945 3.622968 4.915149 18 C 3.674056 4.431502 5.906067 4.277832 2.220232 19 C 4.441958 4.406688 2.451528 4.857042 5.826051 20 C 4.739201 4.810755 2.442058 4.680591 6.167345 21 C 4.903169 2.535491 3.616582 6.119797 5.430893 22 C 3.914390 4.575121 6.191957 4.755441 2.438999 23 C 5.071517 5.093711 2.798960 5.188278 6.527359 24 C 4.937425 5.544050 7.039032 5.328903 3.582547 25 C 5.642764 3.475823 4.234672 6.568843 6.143602 26 C 6.168775 6.692887 8.338115 6.599276 4.730542 27 C 5.213228 5.775360 7.043474 5.377006 4.116370 28 C 7.358724 7.813755 9.438327 7.674093 5.977022 29 C 6.575069 7.040921 8.311879 6.647493 5.502017 30 C 7.539708 7.971767 9.433151 7.701218 6.305936 31 C 8.914135 9.291675 10.731129 9.007486 7.716905 32 H 1.094736 2.823235 2.627557 2.153363 2.108854 33 H 2.796389 1.093118 3.465641 4.139822 2.571150 34 H 2.764280 1.090040 2.831757 4.235890 3.114163 35 H 2.163467 4.174419 3.548950 1.090830 2.739750 36 H 2.172313 4.241105 2.705193 1.093059 3.441514 37 H 2.165027 4.702760 4.017184 1.093202 2.718691 38 H 3.219339 2.403542 2.744868 3.775217 3.742538 39 H 3.747848 3.875801 2.128634 3.622586 4.938556 40 H 5.154744 5.090269 3.427488 5.638044 6.466945 41 H 5.621502 5.719756 3.427525 5.382699 7.025076 42 H 5.092359 2.876459 3.917667 6.396354 5.615210 43 H 4.949239 5.454080 7.193703 5.796386 3.499234 44 H 6.491259 4.458641 5.035761 7.284891 6.981387 45 H 6.357113 6.882642 8.611208 6.902934 4.862343 46 H 4.555854 5.162391 6.190643 4.619844 3.703797 47 H 8.300046 8.723437 10.425701 8.647717 6.875701 48 H 7.037284 7.464217 8.556851 6.979661 6.132192 16 17 18 19 20 16 C 0.000000 17 C 2.371044 0.000000 18 C 6.639317 6.817534 0.000000 19 C 1.385137 2.783161 7.998542 0.000000 20 C 2.757960 1.391398 8.151994 2.424624 0.000000 21 C 3.745699 4.306453 6.808028 4.508993 4.991474 22 C 6.656347 7.295088 1.373564 8.007796 8.559415 23 C 2.369190 2.387108 8.648106 1.387329 1.386450 24 C 7.910692 7.795196 1.470228 9.262612 9.164231 25 C 4.891134 4.357161 7.232741 5.566442 5.089774 26 C 9.127424 9.156386 2.511685 10.492883 10.521502 27 C 8.101977 7.567986 2.480127 9.405473 8.941255 28 C 10.319905 10.147654 3.780780 11.678264 11.526127 29 C 9.421499 8.734806 3.760222 10.707911 10.097753 30 C 10.458548 9.965511 4.273952 11.782785 11.340599 31 C 11.802841 11.181979 5.703412 13.112688 12.547422 32 H 2.740425 3.841398 4.309407 3.966509 4.807413 33 H 4.138280 4.493705 3.602794 5.471664 5.750783 34 H 2.893486 4.130427 4.762586 4.173358 5.126205 35 H 4.571220 3.841190 4.086771 5.591550 4.996107 36 H 3.382725 2.991700 5.344305 4.162782 3.838402 37 H 4.554396 4.622363 4.298578 5.514202 5.569133 38 H 4.029229 2.923376 4.914706 5.088210 4.243301 39 H 3.350522 1.084189 6.607531 3.867257 2.150470 40 H 2.153241 3.866462 8.649532 1.083353 3.410603 41 H 3.841969 2.166018 8.922075 3.399992 1.084100 42 H 3.667180 4.790182 7.083219 4.356647 5.353091 43 H 7.574489 8.334834 2.219051 8.914935 9.585600 44 H 5.780944 4.912078 7.937741 6.352749 5.552217 45 H 9.255994 9.552251 2.745196 10.623115 10.890850 46 H 7.332752 6.602600 2.664430 8.592201 7.965370 47 H 11.254790 11.180336 4.657686 12.621584 12.557266 48 H 9.757094 8.813098 4.628067 10.989254 10.143486 21 22 23 24 25 21 C 0.000000 22 C 6.871164 0.000000 23 C 5.058539 8.847827 0.000000 24 C 7.788282 2.540456 9.800215 0.000000 25 C 2.087216 7.658552 5.630462 7.909900 0.000000 26 C 8.854619 3.033689 11.104709 1.402830 9.048915 27 C 7.915100 3.774528 9.752524 1.402504 7.678110 28 C 9.880003 4.416583 12.206559 2.425167 9.858750 29 C 9.044611 4.957702 10.985479 2.425097 8.612546 30 C 9.971650 5.222759 12.159019 2.803963 9.665289 31 C 11.191998 6.628723 13.428478 4.233443 10.733604 32 H 4.945294 4.215512 4.832925 5.688139 6.037253 33 H 3.208920 3.819146 6.134577 4.616457 3.868135 34 H 2.650223 4.590205 5.117440 6.018672 4.135994 35 H 6.392329 4.860460 5.743127 4.887261 6.513014 36 H 6.145341 5.780617 4.330178 6.391642 6.575334 37 H 7.003667 4.634066 5.941069 5.358544 7.588636 38 H 3.679460 5.658989 5.142943 5.594668 3.147990 39 H 4.695680 7.276543 3.375182 7.415987 4.306170 40 H 5.015613 8.507623 2.161967 9.977548 6.309282 41 H 5.781183 9.432738 2.144096 9.838617 5.563832 42 H 1.081198 6.939440 5.143094 8.180570 3.146818 43 H 7.608726 1.080535 9.818764 2.949831 8.464390 44 H 3.132426 8.478157 6.225039 8.472851 1.081281 45 H 9.033575 2.739177 11.352268 2.163989 9.455264 46 H 7.287173 4.033997 8.842149 2.145364 6.942708 47 H 10.747450 5.079405 13.199733 3.408939 10.786196 48 H 9.350208 5.898899 11.135170 3.408886 8.687302 26 27 28 29 30 26 C 0.000000 27 C 2.413976 0.000000 28 C 1.385131 2.788640 0.000000 29 C 2.787939 1.386027 2.425347 0.000000 30 C 2.412762 2.413118 1.402601 1.401620 0.000000 31 C 3.719194 3.720999 2.453211 2.454525 1.429482 32 H 6.810332 6.136481 8.076951 7.515416 8.391704 33 H 5.715208 4.897098 6.807567 6.134506 6.993898 34 H 7.059346 6.458333 8.272279 7.764226 8.589715 35 H 6.217139 4.682510 7.157295 5.867206 7.013178 36 H 7.680429 6.361522 8.738468 7.599952 8.709458 37 H 6.507343 5.561358 7.606753 6.811388 7.745483 38 H 6.928626 5.225853 7.775273 6.298514 7.506538 39 H 8.806425 7.009499 9.689795 8.083831 9.374019 40 H 11.149016 10.229191 12.383465 11.559084 12.577925 41 H 11.220479 9.486260 12.152572 10.564997 11.860058 42 H 9.178791 8.470402 10.285603 9.656810 10.508957 43 H 2.928691 4.320315 4.264337 5.322111 5.305014 44 H 9.610169 8.089640 10.306938 8.900096 9.985956 45 H 1.085208 3.403647 2.131672 3.873034 3.389746 46 H 3.391931 1.084362 3.872904 2.149806 3.400487 47 H 2.148139 3.873448 1.084826 3.407446 2.157469 48 H 3.872841 2.148815 3.407583 1.084914 2.156490 31 32 33 34 35 31 C 0.000000 32 H 9.792178 0.000000 33 H 8.309168 3.264927 0.000000 34 H 9.949174 2.612615 1.780523 0.000000 35 H 8.255384 3.059580 4.238038 4.735386 0.000000 36 H 9.988467 2.501522 4.710094 4.535191 1.776791 37 H 9.055614 2.480115 4.848929 4.879219 1.774740 38 H 8.670909 4.033892 2.579643 3.456514 3.470120 39 H 10.521794 4.295424 4.527959 4.586824 3.521336 40 H 13.934609 4.496448 6.149353 4.653135 6.466525 41 H 13.004044 5.784513 6.605299 6.127694 5.553240 42 H 11.776193 4.905227 3.597244 2.551899 6.826211 43 H 6.640549 5.149569 4.661682 5.372685 5.917018 44 H 10.955607 6.969624 4.760711 5.188009 7.110001 45 H 4.582935 6.844036 5.927612 7.086288 6.680508 46 H 4.601387 5.564250 4.401210 5.945540 3.828533 47 H 2.673134 8.956902 7.700917 9.116260 8.175660 48 H 2.675433 8.043442 6.620592 8.284566 6.086749 36 37 38 39 40 36 H 0.000000 37 H 1.773252 0.000000 38 H 3.979031 4.810056 0.000000 39 H 3.128276 4.678231 2.438958 0.000000 40 H 4.973813 6.167285 6.064386 4.950513 0.000000 41 H 4.499707 6.268807 4.795312 2.503083 4.298329 42 H 6.409550 7.178900 4.508401 5.355382 4.643225 43 H 6.816924 5.595614 6.653564 8.337978 9.346340 44 H 7.260041 8.335525 3.674133 4.697353 7.130102 45 H 7.990177 6.714925 7.461157 9.314094 11.190230 46 H 5.531093 4.952805 4.308345 5.987963 9.468552 47 H 9.723880 8.518617 8.808362 10.748836 13.288921 48 H 7.846738 7.228060 6.380015 8.056019 11.898513 41 42 43 44 45 41 H 0.000000 42 H 6.231939 0.000000 43 H 10.478198 7.605201 0.000000 44 H 5.839118 4.163254 9.285664 0.000000 45 H 11.660779 9.234860 2.270957 10.099506 0.000000 46 H 8.464631 7.907130 4.786681 7.329978 4.295186 47 H 13.205033 11.105949 4.717058 11.241223 2.456141 48 H 10.506806 10.052894 6.343145 8.853762 4.957906 46 47 48 46 H 0.000000 47 H 4.957724 0.000000 48 H 2.484149 4.302154 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740439 0.0627555 0.0596736 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.1409072302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.000727 0.000176 -0.001233 Rot= 1.000000 -0.000044 0.000007 -0.000033 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 3501 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1450 730. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887544 A.U. after 9 cycles NFock= 9 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 -0.000020308 -0.000000123 -0.000021228 2 9 0.000024864 0.000000017 0.000027333 3 9 0.000075277 0.000018743 0.000023317 4 8 0.000004403 0.000034282 0.000021366 5 7 0.000002567 -0.000099964 0.000054793 6 7 -0.000050395 -0.000058588 0.000078163 7 7 -0.000133493 0.000062832 0.000016343 8 7 0.000178300 -0.000155577 -0.000051522 9 7 -0.000035647 -0.000014213 0.000017242 10 6 0.000022699 0.000039565 -0.000033012 11 6 0.000005100 -0.000033228 -0.000012350 12 6 0.000009022 0.000031160 0.000041549 13 6 -0.000024879 -0.000000339 0.000010632 14 6 -0.000007698 -0.000058677 -0.000044964 15 6 -0.000004523 0.000055235 -0.000013705 16 6 -0.000027102 -0.000006105 -0.000018727 17 6 -0.000029839 0.000013630 -0.000025922 18 6 -0.000008135 0.000018970 0.000029180 19 6 0.000052240 0.000012357 0.000023054 20 6 0.000023798 -0.000006781 0.000025779 21 6 -0.000051015 -0.000037714 0.000125951 22 6 0.000047308 0.000004145 -0.000004255 23 6 -0.000109025 -0.000023230 -0.000062152 24 6 0.000045386 -0.000019858 0.000031057 25 6 0.000011560 0.000198121 -0.000156223 26 6 0.000023787 0.000024057 -0.000029357 27 6 0.000013883 0.000027697 -0.000085852 28 6 -0.000071622 -0.000025450 0.000029398 29 6 -0.000022558 -0.000025826 0.000063476 30 6 0.000018344 0.000015035 -0.000042742 31 6 0.000039219 0.000020758 -0.000017202 32 1 -0.000007180 -0.000004805 0.000021248 33 1 0.000007828 -0.000005270 -0.000000782 34 1 -0.000020788 -0.000013856 -0.000003180 35 1 0.000001137 0.000014205 0.000018357 36 1 0.000012964 -0.000009781 -0.000000829 37 1 -0.000002221 -0.000000493 -0.000007870 38 1 -0.000008640 0.000012803 -0.000050094 39 1 0.000019092 0.000010140 0.000017832 40 1 -0.000006085 -0.000001664 -0.000002632 41 1 -0.000011076 -0.000000916 -0.000002402 42 1 -0.000014142 -0.000020077 0.000015825 43 1 0.000019976 -0.000006522 -0.000004665 44 1 0.000001268 0.000013341 -0.000020312 45 1 -0.000005134 -0.000004874 0.000019393 46 1 -0.000007426 -0.000002968 0.000014883 47 1 0.000013675 0.000002145 0.000001213 48 1 0.000005231 0.000007661 -0.000015407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198121 RMS 0.000044490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199837 RMS 0.000029794 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= -4.23D-06 DEPred=-4.55D-06 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 4.2426D-01 8.5126D-02 Trust test= 9.30D-01 RLast= 2.84D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00349 0.00418 0.00688 0.00713 0.00839 Eigenvalues --- 0.00965 0.01151 0.01261 0.01474 0.01672 Eigenvalues --- 0.01693 0.01694 0.01700 0.01784 0.01810 Eigenvalues --- 0.01969 0.02061 0.02065 0.02128 0.02135 Eigenvalues --- 0.02161 0.02170 0.02171 0.02173 0.02183 Eigenvalues --- 0.02204 0.02209 0.02225 0.02234 0.02260 Eigenvalues --- 0.02262 0.02273 0.02351 0.02438 0.02491 Eigenvalues --- 0.02542 0.02560 0.02840 0.03845 0.04789 Eigenvalues --- 0.04883 0.05225 0.05524 0.05606 0.05683 Eigenvalues --- 0.05840 0.06604 0.07506 0.09254 0.12797 Eigenvalues --- 0.13978 0.15930 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16026 0.16228 0.16881 Eigenvalues --- 0.17381 0.18881 0.19181 0.21788 0.22202 Eigenvalues --- 0.22481 0.22851 0.23290 0.23636 0.23719 Eigenvalues --- 0.24255 0.24531 0.24563 0.24832 0.24979 Eigenvalues --- 0.24999 0.25000 0.25000 0.25101 0.25695 Eigenvalues --- 0.26182 0.27370 0.28852 0.29204 0.29259 Eigenvalues --- 0.30132 0.31424 0.32575 0.33124 0.34323 Eigenvalues --- 0.34441 0.34456 0.34510 0.34757 0.34995 Eigenvalues --- 0.35304 0.35388 0.35402 0.35461 0.35491 Eigenvalues --- 0.35505 0.35601 0.35753 0.35824 0.35909 Eigenvalues --- 0.36030 0.39371 0.40986 0.41566 0.42262 Eigenvalues --- 0.42793 0.42942 0.44443 0.45220 0.45860 Eigenvalues --- 0.46538 0.46605 0.47189 0.47357 0.47494 Eigenvalues --- 0.47674 0.48006 0.48219 0.49113 0.51804 Eigenvalues --- 0.52692 0.53283 0.55097 0.56358 0.60053 Eigenvalues --- 0.62178 0.64705 1.25866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.19819056D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91385 0.16096 0.00175 -0.07288 -0.00713 RFO-DIIS coefs: 0.00344 Iteration 1 RMS(Cart)= 0.00260428 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000219 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 3.31093 0.00000 -0.00005 0.00008 0.00003 3.31096 R2 3.23836 0.00005 -0.00005 0.00025 0.00020 3.23856 R3 2.55853 0.00003 -0.00004 0.00014 0.00010 2.55863 R4 2.53082 -0.00008 0.00007 -0.00027 -0.00020 2.53062 R5 2.65255 0.00004 0.00001 -0.00001 -0.00001 2.65255 R6 1.84627 0.00002 -0.00000 0.00002 0.00002 1.84629 R7 2.55263 0.00014 -0.00006 0.00023 0.00017 2.55279 R8 2.73750 -0.00002 0.00002 -0.00009 -0.00007 2.73744 R9 2.53871 -0.00003 -0.00001 0.00002 0.00001 2.53872 R10 2.45154 -0.00007 0.00004 -0.00020 -0.00016 2.45139 R11 2.60167 0.00001 -0.00002 -0.00003 -0.00006 2.60161 R12 2.50218 -0.00003 0.00001 -0.00001 -0.00001 2.50217 R13 2.49899 0.00003 -0.00000 -0.00006 -0.00006 2.49893 R14 2.55661 -0.00001 0.00001 -0.00009 -0.00008 2.55652 R15 2.19760 -0.00004 0.00001 -0.00006 -0.00005 2.19754 R16 2.95240 0.00008 -0.00017 0.00040 0.00023 2.95262 R17 2.92364 -0.00001 -0.00006 0.00002 -0.00004 2.92360 R18 2.90075 0.00001 0.00002 -0.00008 -0.00006 2.90069 R19 2.89317 0.00006 -0.00001 0.00012 0.00011 2.89327 R20 2.84443 0.00002 -0.00003 0.00007 0.00004 2.84446 R21 2.06875 0.00002 0.00000 0.00010 0.00011 2.06886 R22 2.06569 0.00001 0.00001 0.00001 0.00002 2.06572 R23 2.05988 0.00001 -0.00001 0.00007 0.00006 2.05994 R24 2.63680 -0.00002 0.00004 -0.00010 -0.00007 2.63673 R25 2.63984 0.00000 -0.00001 -0.00004 -0.00005 2.63979 R26 2.06137 -0.00001 0.00002 -0.00006 -0.00004 2.06133 R27 2.06558 -0.00001 -0.00001 0.00001 0.00000 2.06558 R28 2.06585 -0.00000 0.00000 0.00000 0.00001 2.06586 R29 2.61753 -0.00002 0.00002 -0.00007 -0.00005 2.61748 R30 2.62936 -0.00000 0.00002 -0.00002 -0.00000 2.62936 R31 2.04882 0.00000 -0.00000 0.00002 0.00002 2.04884 R32 2.59566 -0.00003 0.00002 -0.00006 -0.00003 2.59563 R33 2.77833 0.00002 -0.00002 0.00005 0.00003 2.77836 R34 2.62167 0.00003 -0.00003 0.00008 0.00006 2.62173 R35 2.04724 0.00000 -0.00000 -0.00000 -0.00001 2.04723 R36 2.62001 0.00000 -0.00002 0.00001 -0.00001 2.62000 R37 2.04865 0.00001 -0.00001 0.00001 0.00000 2.04865 R38 2.04317 0.00002 -0.00002 0.00009 0.00007 2.04324 R39 2.04192 0.00001 -0.00001 0.00001 0.00000 2.04192 R40 2.65096 -0.00002 0.00002 -0.00011 -0.00010 2.65087 R41 2.65035 0.00004 -0.00003 0.00003 -0.00000 2.65034 R42 2.04332 0.00002 -0.00002 0.00007 0.00005 2.04338 R43 2.61752 -0.00004 0.00002 -0.00008 -0.00006 2.61745 R44 2.05075 0.00002 -0.00001 0.00009 0.00008 2.05082 R45 2.61921 -0.00003 0.00002 -0.00004 -0.00002 2.61919 R46 2.04915 -0.00000 0.00000 0.00002 0.00002 2.04917 R47 2.65053 0.00003 -0.00001 0.00000 -0.00001 2.65052 R48 2.05002 0.00001 -0.00001 0.00004 0.00003 2.05006 R49 2.64868 -0.00001 -0.00000 -0.00006 -0.00006 2.64862 R50 2.05019 0.00002 -0.00001 0.00005 0.00004 2.05023 R51 2.70133 0.00000 0.00000 0.00007 0.00007 2.70140 A1 1.56119 0.00003 -0.00001 0.00005 0.00004 1.56123 A2 1.87285 0.00007 -0.00017 0.00053 0.00036 1.87321 A3 2.09636 0.00005 -0.00004 0.00020 0.00016 2.09652 A4 1.90931 -0.00003 0.00006 -0.00019 -0.00013 1.90918 A5 2.27684 -0.00002 -0.00002 0.00001 -0.00002 2.27683 A6 1.95866 0.00006 -0.00007 0.00029 0.00022 1.95888 A7 1.79171 0.00012 -0.00018 0.00058 0.00041 1.79212 A8 1.78980 0.00020 -0.00022 0.00082 0.00060 1.79040 A9 1.87310 0.00003 -0.00010 0.00041 0.00030 1.87340 A10 1.90505 0.00001 -0.00012 0.00025 0.00013 1.90518 A11 1.93236 -0.00000 0.00003 0.00010 0.00012 1.93249 A12 1.91918 -0.00003 -0.00008 -0.00004 -0.00012 1.91907 A13 1.90660 0.00000 0.00018 -0.00042 -0.00024 1.90637 A14 1.92682 -0.00000 0.00009 -0.00028 -0.00018 1.92664 A15 1.93962 0.00003 0.00009 -0.00004 0.00005 1.93968 A16 1.97003 -0.00002 -0.00014 0.00010 -0.00004 1.96999 A17 1.85534 -0.00001 0.00001 -0.00005 -0.00004 1.85530 A18 1.91848 -0.00000 -0.00002 0.00007 0.00006 1.91854 A19 1.90343 0.00000 0.00005 0.00008 0.00013 1.90357 A20 1.87374 -0.00001 0.00001 -0.00018 -0.00017 1.87357 A21 1.94745 0.00001 -0.00010 0.00018 0.00008 1.94753 A22 1.89326 0.00001 0.00001 0.00014 0.00015 1.89341 A23 1.87800 -0.00001 0.00002 -0.00007 -0.00005 1.87796 A24 1.89255 -0.00001 0.00003 -0.00020 -0.00018 1.89237 A25 1.94430 -0.00001 0.00007 -0.00020 -0.00013 1.94417 A26 1.90743 0.00001 -0.00002 0.00016 0.00013 1.90757 A27 2.15038 -0.00004 0.00003 -0.00018 -0.00014 2.15023 A28 2.10406 0.00003 -0.00002 0.00009 0.00007 2.10413 A29 2.02872 0.00002 -0.00001 0.00008 0.00007 2.02879 A30 1.92124 -0.00004 0.00008 -0.00047 -0.00039 1.92086 A31 1.93117 0.00002 0.00001 0.00010 0.00011 1.93128 A32 1.92095 0.00001 -0.00002 0.00012 0.00010 1.92106 A33 1.90060 0.00001 -0.00002 0.00010 0.00008 1.90068 A34 1.89719 0.00001 -0.00005 0.00011 0.00007 1.89726 A35 1.89202 -0.00001 -0.00001 0.00004 0.00003 1.89205 A36 1.98172 -0.00004 0.00005 -0.00018 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-0.00008 0.00005 -0.00003 3.14076 D26 0.00828 0.00001 0.00014 -0.00009 0.00006 0.00834 D27 -3.14052 -0.00000 -0.00005 0.00012 0.00007 -3.14045 D28 -0.00826 0.00001 0.00005 0.00013 0.00018 -0.00808 D29 3.13904 -0.00001 -0.00009 -0.00004 -0.00013 3.13891 D30 -0.90579 0.00001 0.00216 0.00021 0.00237 -0.90342 D31 1.25883 0.00002 0.00210 0.00035 0.00245 1.26128 D32 -2.97472 -0.00000 0.00204 0.00016 0.00220 -2.97252 D33 -2.97596 -0.00000 0.00241 -0.00030 0.00210 -2.97386 D34 -0.81135 0.00001 0.00235 -0.00016 0.00219 -0.80916 D35 1.23829 -0.00001 0.00229 -0.00035 0.00194 1.24023 D36 1.19012 0.00002 0.00223 0.00033 0.00256 1.19268 D37 -2.92845 0.00004 0.00217 0.00047 0.00264 -2.92580 D38 -0.87881 0.00001 0.00211 0.00028 0.00239 -0.87642 D39 1.16414 0.00000 0.00009 -0.00003 0.00006 1.16420 D40 -0.91998 -0.00001 0.00013 -0.00019 -0.00006 -0.92004 D41 -3.01969 -0.00001 0.00010 -0.00013 -0.00003 -3.01972 D42 -3.06864 0.00002 -0.00015 0.00059 0.00044 -3.06820 D43 1.13043 0.00001 -0.00012 0.00043 0.00032 1.13075 D44 -0.96928 0.00002 -0.00014 0.00049 0.00035 -0.96894 D45 -0.96368 -0.00000 0.00008 -0.00013 -0.00005 -0.96374 D46 -3.04780 -0.00001 0.00012 -0.00029 -0.00017 -3.04798 D47 1.13567 -0.00001 0.00009 -0.00023 -0.00014 1.13552 D48 -3.08652 0.00001 -0.00060 0.00011 -0.00049 -3.08700 D49 0.06302 0.00000 -0.00054 0.00005 -0.00050 0.06253 D50 1.13757 -0.00003 -0.00060 -0.00019 -0.00078 1.13678 D51 -1.99608 -0.00003 -0.00054 -0.00025 -0.00079 -1.99687 D52 -0.97489 0.00001 -0.00067 0.00031 -0.00037 -0.97526 D53 2.17465 0.00001 -0.00062 0.00024 -0.00038 2.17427 D54 1.12452 -0.00000 -0.00031 0.00035 0.00005 1.12457 D55 -0.97709 -0.00000 -0.00034 0.00047 0.00012 -0.97696 D56 -3.06781 -0.00001 -0.00032 0.00027 -0.00005 -3.06786 D57 -1.06910 -0.00000 -0.00019 0.00020 0.00001 -1.06909 D58 3.11248 -0.00000 -0.00022 0.00031 0.00009 3.11257 D59 1.02175 -0.00001 -0.00020 0.00012 -0.00008 1.02167 D60 -3.11893 0.00001 -0.00021 0.00032 0.00011 -3.11882 D61 1.06265 0.00001 -0.00024 0.00043 0.00019 1.06284 D62 -1.02808 0.00000 -0.00022 0.00024 0.00001 -1.02807 D63 1.93996 -0.00002 -0.00029 -0.00008 -0.00037 1.93959 D64 -1.22889 -0.00003 -0.00021 -0.00054 -0.00075 -1.22963 D65 -2.16702 0.00001 -0.00028 -0.00000 -0.00029 -2.16731 D66 0.94731 0.00000 -0.00020 -0.00046 -0.00066 0.94665 D67 -0.09880 0.00001 -0.00023 0.00004 -0.00020 -0.09900 D68 3.01553 -0.00000 -0.00015 -0.00042 -0.00057 3.01496 D69 0.00189 0.00000 -0.00010 0.00020 0.00010 0.00199 D70 -3.13913 -0.00000 0.00001 0.00002 0.00002 -3.13910 D71 3.13585 0.00000 -0.00015 0.00026 0.00011 3.13597 D72 -0.00516 0.00000 -0.00004 0.00008 0.00003 -0.00513 D73 3.13853 -0.00000 0.00003 -0.00018 -0.00016 3.13837 D74 0.00585 -0.00000 0.00004 -0.00020 -0.00016 0.00569 D75 0.00434 -0.00000 0.00008 -0.00024 -0.00016 0.00418 D76 -3.12833 -0.00001 0.00009 -0.00026 -0.00017 -3.12850 D77 -3.13887 0.00000 0.00009 -0.00008 0.00001 -3.13885 D78 0.00293 -0.00000 0.00007 -0.00008 -0.00001 0.00292 D79 0.00216 0.00000 -0.00001 0.00010 0.00009 0.00225 D80 -3.13922 0.00000 -0.00003 0.00010 0.00007 -3.13916 D81 -0.00067 0.00000 -0.00005 0.00022 0.00016 -0.00050 D82 -3.14140 0.00000 -0.00001 -0.00000 -0.00001 -3.14141 D83 3.13179 0.00000 -0.00006 0.00023 0.00017 3.13196 D84 -0.00894 0.00000 -0.00002 0.00001 -0.00001 -0.00894 D85 0.00239 -0.00001 0.00015 -0.00043 -0.00029 0.00211 D86 -3.13297 -0.00001 0.00012 -0.00054 -0.00042 -3.13338 D87 3.13765 0.00000 0.00002 0.00008 0.00010 3.13775 D88 0.00229 -0.00000 -0.00001 -0.00002 -0.00003 0.00226 D89 -3.03046 -0.00001 -0.00014 -0.00034 -0.00048 -3.03094 D90 0.11181 -0.00000 -0.00017 -0.00018 -0.00035 0.11146 D91 0.11772 -0.00001 -0.00000 -0.00087 -0.00088 0.11684 D92 -3.02320 -0.00001 -0.00003 -0.00071 -0.00074 -3.02395 D93 3.14139 0.00000 -0.00003 0.00016 0.00013 3.14152 D94 0.00190 -0.00000 0.00004 -0.00014 -0.00009 0.00181 D95 -0.00041 0.00000 -0.00001 0.00016 0.00015 -0.00026 D96 -3.13990 -0.00000 0.00006 -0.00013 -0.00007 -3.13997 D97 3.14110 -0.00001 0.00006 -0.00032 -0.00025 3.14085 D98 -0.00262 0.00000 -0.00001 -0.00002 -0.00003 -0.00265 D99 -0.00134 -0.00000 0.00002 -0.00010 -0.00008 -0.00143 D100 3.13813 0.00000 -0.00006 0.00020 0.00014 3.13827 D101 -3.13538 0.00000 -0.00003 0.00008 0.00005 -3.13533 D102 0.01526 -0.00000 -0.00004 0.00009 0.00005 0.01531 D103 0.00554 -0.00000 -0.00000 -0.00008 -0.00008 0.00546 D104 -3.12700 -0.00000 -0.00001 -0.00007 -0.00008 -3.12708 D105 3.13632 -0.00000 0.00003 -0.00010 -0.00007 3.13624 D106 -0.00338 -0.00000 0.00003 -0.00008 -0.00005 -0.00343 D107 -0.00462 0.00000 0.00000 0.00005 0.00006 -0.00457 D108 3.13886 0.00000 0.00001 0.00007 0.00008 3.13894 D109 -0.00269 0.00000 -0.00000 0.00006 0.00006 -0.00263 D110 -3.14002 -0.00000 0.00000 0.00000 0.00001 -3.14001 D111 3.12999 0.00000 0.00001 0.00005 0.00006 3.13005 D112 -0.00734 0.00000 0.00001 0.00000 0.00001 -0.00733 D113 0.00086 -0.00000 0.00000 -0.00001 -0.00001 0.00085 D114 -3.13958 0.00000 -0.00001 0.00001 0.00000 -3.13957 D115 3.14053 -0.00000 -0.00000 -0.00003 -0.00003 3.14049 D116 0.00009 -0.00000 -0.00001 -0.00001 -0.00002 0.00007 D117 -0.00117 0.00000 0.00001 -0.00001 -0.00001 -0.00118 D118 -3.14091 -0.00000 0.00002 -0.00008 -0.00006 -3.14097 D119 3.13619 0.00000 0.00000 0.00004 0.00004 3.13623 D120 -0.00356 -0.00000 0.00001 -0.00002 -0.00001 -0.00357 D121 0.00208 -0.00000 -0.00001 -0.00001 -0.00002 0.00206 D122 -3.14137 0.00000 -0.00002 0.00005 0.00004 -3.14133 D123 -3.14066 -0.00000 0.00000 -0.00003 -0.00003 -3.14069 D124 -0.00092 0.00000 -0.00001 0.00003 0.00002 -0.00090 Item Value Threshold Converged? Maximum Force 0.000200 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.011978 0.000006 NO RMS Displacement 0.002604 0.000004 NO Predicted change in Energy=-5.990985D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740966 -1.735807 2.574049 2 9 0 -3.566611 -1.079858 1.757247 3 9 0 -7.015598 -1.102622 -1.404725 4 8 0 -0.869735 0.253304 -1.277608 5 7 0 -2.099787 2.040334 0.699348 6 7 0 1.541883 -1.030372 0.244088 7 7 0 -1.788181 2.733959 -0.417194 8 7 0 -3.458548 3.758624 0.699863 9 7 0 8.624378 0.999915 -1.658610 10 6 0 -1.553851 -0.223326 -0.148407 11 6 0 -0.891122 -1.578022 0.260093 12 6 0 -1.411814 0.801869 1.001519 13 6 0 -3.035223 -0.462499 -0.471654 14 6 0 -0.803922 -2.532184 -0.934100 15 6 0 0.471026 -1.400816 0.875604 16 6 0 -3.967779 -0.876191 0.480213 17 6 0 -3.517557 -0.278711 -1.769710 18 6 0 2.642650 -0.981039 1.069449 19 6 0 -5.305883 -1.097754 0.199281 20 6 0 -4.851941 -0.488815 -2.103268 21 6 0 -3.098235 2.663308 1.347277 22 6 0 2.394214 -1.331028 2.374216 23 6 0 -5.726528 -0.895112 -1.107148 24 6 0 3.935377 -0.567078 0.504550 25 6 0 -2.633112 3.752423 -0.371972 26 6 0 5.121459 -0.618987 1.251747 27 6 0 3.991367 -0.105086 -0.818492 28 6 0 6.326984 -0.216771 0.700905 29 6 0 5.192603 0.298800 -1.379695 30 6 0 6.370675 0.246842 -0.622132 31 6 0 7.613098 0.662109 -1.194376 32 1 0 -1.539552 -2.019339 1.023865 33 1 0 -0.349781 1.020344 1.140389 34 1 0 -1.824634 0.414306 1.932986 35 1 0 -0.142340 -2.118195 -1.696196 36 1 0 -1.792313 -2.692558 -1.372443 37 1 0 -0.407478 -3.499196 -0.613449 38 1 0 -1.041587 1.213168 -1.338272 39 1 0 -2.809026 0.030630 -2.529826 40 1 0 -5.992737 -1.416711 0.973970 41 1 0 -5.214352 -0.342974 -3.114536 42 1 0 -3.518268 2.292835 2.272152 43 1 0 3.076851 -1.367069 3.211037 44 1 0 -2.644354 4.514076 -1.139427 45 1 0 5.109809 -0.984866 2.273393 46 1 0 3.074188 -0.067819 -1.395782 47 1 0 7.239455 -0.261835 1.285928 48 1 0 5.226462 0.656612 -2.403369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433131 0.000000 3 F 8.740471 4.679112 0.000000 4 O 4.624519 4.273266 6.294944 0.000000 5 N 5.083662 3.606428 6.202459 2.935108 0.000000 6 N 2.562776 5.328115 8.715175 3.127185 4.785212 7 N 5.943309 4.736687 6.558998 2.781637 1.350881 8 N 7.165002 4.953851 6.380721 4.785353 2.190605 9 N 9.356696 12.830189 15.782711 9.531043 11.029512 10 C 3.868533 2.901098 5.672933 1.403668 2.478083 11 C 2.836018 3.106103 6.364497 2.391389 3.840094 12 C 3.680640 2.958914 6.389013 2.406074 1.448589 13 C 5.015698 2.373079 4.138087 2.418941 2.917269 14 C 3.915100 4.121293 6.391405 2.807361 5.025470 15 C 1.752084 4.145217 7.831881 3.028214 4.299030 16 C 5.224497 1.353969 3.590746 3.736786 3.470380 17 C 6.255109 3.617135 3.612247 2.745208 3.672097 18 C 2.539665 6.248020 9.970861 4.401037 5.635280 19 C 6.527711 2.335089 2.344351 4.866823 4.514058 20 C 7.396816 4.111566 2.355023 4.134056 4.671788 21 C 5.966293 3.794568 6.091098 4.202898 1.343431 22 C 1.713771 5.997931 10.142836 5.147746 5.862364 23 C 7.489089 3.592232 1.339146 4.993631 5.003352 24 C 3.981585 7.623124 11.129060 5.190204 6.577214 25 C 7.084074 5.362456 6.621497 4.021630 2.088878 26 C 4.710042 8.714958 12.433781 6.561474 7.715149 27 C 4.973298 8.044106 11.067611 4.895870 6.633914 28 C 6.084385 9.987192 13.536725 7.478520 8.723818 29 C 6.291963 9.405580 12.288400 6.063369 7.780380 30 C 6.770531 10.303942 13.476862 7.270023 8.758518 31 C 8.196172 11.693264 14.736257 8.493086 9.991287 32 H 2.772043 2.351476 6.060156 3.303080 4.110976 33 H 3.292640 3.890933 7.444307 2.589481 2.073021 34 H 3.408262 2.301716 6.355115 3.353456 2.059499 35 H 4.377378 4.972931 6.953993 2.515617 5.183011 36 H 4.786196 3.942575 5.460004 3.088405 5.175629 37 H 3.819503 4.631794 7.073679 3.838756 5.939170 38 H 5.213464 4.606078 6.407504 0.977012 2.440468 39 H 6.463147 4.492895 4.499485 2.319155 3.869044 40 H 6.928552 2.571591 2.608272 5.839838 5.213602 41 H 8.352592 5.195413 2.597116 4.754529 5.470502 42 H 5.870449 3.412114 6.105724 4.875982 2.132969 43 H 2.449098 6.806730 11.101022 6.192663 6.687043 44 H 8.019434 6.366582 7.122180 4.617633 3.130023 45 H 4.443096 8.692278 12.671540 7.063825 7.975445 46 H 4.897517 7.420649 10.142716 3.958740 5.966900 47 H 6.786915 10.847228 14.531107 8.520332 9.636674 48 H 7.114636 9.881508 12.408071 6.212376 8.075609 6 7 8 9 10 6 N 0.000000 7 N 5.069202 0.000000 8 N 6.938770 2.255633 0.000000 9 N 7.609472 10.628707 12.616258 0.000000 10 C 3.223189 2.978707 4.494815 10.362112 0.000000 11 C 2.493931 4.456076 5.938423 10.043502 1.562461 12 C 3.557406 2.426390 3.608672 10.384636 1.547104 13 C 4.667405 3.431533 4.401083 11.810750 1.534977 14 C 3.024296 5.382214 7.020765 10.094230 2.551574 15 C 1.297218 4.885868 6.487854 8.869210 2.556406 16 C 5.516875 4.311516 4.667876 12.909561 2.578458 17 C 5.497119 3.727764 4.733112 12.209579 2.547123 18 C 1.376714 5.970224 7.734702 6.866408 4.434853 19 C 6.848244 5.237967 5.219927 14.209298 3.868237 20 C 6.832595 4.755601 5.276345 13.565589 3.843093 21 C 6.032495 2.198770 1.322379 12.215641 3.599285 22 C 2.313937 6.465951 7.934913 7.778941 4.814338 23 C 7.394183 5.399701 5.483273 14.485984 4.333788 24 C 2.451794 6.671249 8.568545 5.396430 5.538604 25 C 6.378498 1.324093 1.352854 11.660309 4.125696 26 C 3.741387 7.859436 9.648035 4.833370 6.832038 27 C 2.825810 6.451697 8.528475 4.836488 5.586809 28 C 4.875226 8.707058 10.562216 3.510791 7.926471 29 C 4.210835 7.455720 9.546589 3.513749 6.877741 30 C 5.069403 8.531980 10.521117 2.592409 7.952583 31 C 6.464776 9.658189 11.651519 1.162890 9.268819 32 H 3.328866 4.973159 6.096915 10.936958 2.144782 33 H 2.930390 2.726084 4.166134 9.400550 2.158124 34 H 4.033969 3.302342 3.921062 11.064554 2.193649 35 H 2.790102 5.280913 7.160680 9.304803 2.824631 36 H 4.061145 5.509955 6.977717 11.055482 2.766267 37 H 3.260440 6.387259 7.981840 10.144397 3.501679 38 H 3.769835 1.928365 4.058945 9.673623 1.934350 39 H 5.267896 3.579571 4.975008 11.507443 2.703907 40 H 7.579742 6.069735 5.768998 15.047612 4.731555 41 H 7.576251 5.336836 5.869889 13.979753 4.712908 42 H 6.384503 3.228060 2.150394 12.828343 4.006134 43 H 3.357420 7.324686 8.676990 7.751847 5.834159 44 H 7.083756 2.103204 2.148629 11.815380 4.961279 45 H 4.104905 8.285601 9.919347 5.634908 7.130878 46 H 2.442057 5.696511 7.855574 5.658069 4.795714 47 H 5.842808 9.663002 11.443550 3.490033 8.909603 48 H 4.840565 7.580599 9.730464 3.495477 7.199430 11 12 13 14 15 11 C 0.000000 12 C 2.546510 0.000000 13 C 2.525276 2.530676 0.000000 14 C 1.531054 3.902828 3.078338 0.000000 15 C 1.505226 2.900476 3.871606 2.486065 0.000000 16 C 3.163359 3.101709 1.395297 3.840910 4.487155 17 C 3.564614 3.644382 1.396916 3.624942 4.915853 18 C 3.674098 4.429679 5.906109 4.277747 2.220301 19 C 4.441224 4.406351 2.451448 4.858991 5.824255 20 C 4.739192 4.810409 2.441991 4.682817 6.167610 21 C 4.903285 2.535453 3.617064 6.120596 5.429476 22 C 3.914582 4.573773 6.191293 4.755608 2.439130 23 C 5.071180 5.093425 2.798951 5.190569 6.526617 24 C 4.937293 5.541971 7.039401 5.328443 3.582530 25 C 5.643375 3.476178 4.235232 6.569491 6.143939 26 C 6.168813 6.690673 8.338229 6.599121 4.730673 27 C 5.212637 5.773160 7.044218 5.375776 4.116026 28 C 7.358558 7.811338 9.438549 7.673604 5.977016 29 C 6.574426 7.038578 8.312716 6.646152 5.501669 30 C 7.539373 7.969406 9.433808 7.700334 6.305858 31 C 8.913777 9.289269 10.731906 9.006524 7.716843 32 H 1.094792 2.824187 2.626283 2.153553 2.108786 33 H 2.796334 1.093129 3.465416 4.138866 2.570185 34 H 2.763944 1.090072 2.831361 4.236017 3.111717 35 H 2.163222 4.173249 3.551001 1.090810 2.739527 36 H 2.172443 4.241638 2.707289 1.093060 3.441660 37 H 2.165155 4.702762 4.018294 1.093205 2.718869 38 H 3.219962 2.404341 2.744717 3.774587 3.744618 39 H 3.748301 3.875229 2.128476 3.624196 4.940115 40 H 5.153845 5.089962 3.427425 5.639931 6.464532 41 H 5.621724 5.719429 3.427494 5.385057 7.025936 42 H 5.092525 2.876567 3.918375 6.397541 5.613187 43 H 4.949482 5.452923 7.192907 5.796555 3.499386 44 H 6.492006 4.459067 5.036367 7.285542 6.982255 45 H 6.357388 6.880528 8.611022 6.903218 4.862626 46 H 4.554813 5.160196 6.191502 4.618006 3.703043 47 H 8.300058 8.721056 10.425851 8.647480 6.875846 48 H 7.036509 7.461975 8.558001 6.978016 6.131790 16 17 18 19 20 16 C 0.000000 17 C 2.371041 0.000000 18 C 6.637467 6.819256 0.000000 19 C 1.385112 2.783140 7.996874 0.000000 20 C 2.757930 1.391396 8.153362 2.424583 0.000000 21 C 3.746460 4.306614 6.805602 4.509678 4.991756 22 C 6.653502 7.295789 1.373546 8.004764 8.559436 23 C 2.369234 2.387151 8.648011 1.387359 1.386447 24 C 7.909236 7.797541 1.470244 9.261516 9.166449 25 C 4.891995 4.357288 7.233050 5.567248 5.090058 26 C 9.125551 9.158471 2.511734 10.491252 10.523392 27 C 8.101188 7.570925 2.480051 9.405323 8.944383 28 C 10.318222 10.150014 3.780774 11.676959 11.528476 29 C 9.420853 8.737993 3.760127 10.708022 10.101325 30 C 10.457533 9.968464 4.274027 11.782388 11.343812 31 C 11.802006 11.185153 5.703524 13.112569 12.551012 32 H 2.738363 3.840098 4.309404 3.964152 4.805558 33 H 4.137945 4.493444 3.600723 5.471287 5.750506 34 H 2.892923 4.129918 4.759129 4.172667 5.125579 35 H 4.573108 3.844632 4.086329 5.594311 5.000093 36 H 3.385880 2.993484 5.344252 4.166400 3.840822 37 H 4.555437 4.623966 4.298435 5.515598 5.570926 38 H 4.029257 2.922717 4.917852 5.088089 4.242730 39 H 3.350428 1.084198 6.610524 3.867243 2.150646 40 H 2.153233 3.866438 8.646898 1.083349 3.410543 41 H 3.841938 2.166056 8.924424 3.399920 1.084101 42 H 3.668218 4.790564 7.079665 4.357574 5.353555 43 H 7.571339 8.335381 2.218997 8.911421 9.585348 44 H 5.781838 4.912285 7.939007 6.353622 5.552598 45 H 9.253644 9.553889 2.745245 10.620797 10.892093 46 H 7.332267 6.605710 2.664125 8.592473 7.968770 47 H 11.252942 11.182599 4.657760 12.620026 12.559460 48 H 9.756977 8.816702 4.628008 10.990081 10.147722 21 22 23 24 25 21 C 0.000000 22 C 6.868502 0.000000 23 C 5.059099 8.846263 0.000000 24 C 7.785710 2.540562 9.800897 0.000000 25 C 2.087660 7.658788 5.631100 7.910210 0.000000 26 C 8.851325 3.033942 11.104929 1.402779 9.048705 27 C 7.913092 3.774548 9.754227 1.402502 7.678768 28 C 9.876610 4.416811 12.207226 2.425089 9.858443 29 C 9.042415 4.957739 10.987590 2.425024 8.613062 30 C 9.968858 5.223027 12.160659 2.804025 9.665395 31 C 11.189167 6.629042 13.430494 4.233543 10.733648 32 H 4.945834 4.215654 4.830721 5.688022 6.038002 33 H 3.208759 3.818480 6.134314 4.613759 3.868474 34 H 2.650118 4.586890 5.116812 6.015087 4.136362 35 H 6.392403 4.860246 5.746831 4.886412 6.513192 36 H 6.147163 5.780850 4.333502 6.391181 6.576144 37 H 7.004362 4.634282 5.942835 5.357949 7.589317 38 H 3.680337 5.662176 5.142658 5.597807 3.148730 39 H 4.695377 7.278560 3.375327 7.419680 4.305697 40 H 5.016379 8.503469 2.161940 9.975454 6.310197 41 H 5.781303 9.433606 2.144012 9.842029 5.563878 42 H 1.081236 6.935434 5.143840 8.176817 3.147267 43 H 7.605868 1.080537 9.816768 2.949936 8.464680 44 H 3.132897 8.479274 6.225765 8.474292 1.081309 45 H 9.029887 2.739425 11.351754 2.163942 9.454771 46 H 7.285756 4.033726 8.844226 2.145266 6.943753 47 H 10.743745 5.079754 13.200173 3.408909 10.785660 48 H 9.348516 5.898955 11.138044 3.408858 8.688125 26 27 28 29 30 26 C 0.000000 27 C 2.413937 0.000000 28 C 1.385098 2.788575 0.000000 29 C 2.787810 1.386017 2.425187 0.000000 30 C 2.412804 2.413196 1.402595 1.401590 0.000000 31 C 3.719272 3.721131 2.453285 2.454614 1.429519 32 H 6.810433 6.135936 8.076878 7.514838 8.391459 33 H 5.712641 4.893810 6.804616 6.131025 6.990659 34 H 7.055494 6.454941 8.268323 7.760723 8.586021 35 H 6.216557 4.680866 7.156372 5.865463 7.011874 36 H 7.680255 6.360253 8.737922 7.598508 8.708467 37 H 6.507204 5.559843 7.606235 6.809759 7.744432 38 H 6.931676 5.228632 7.778099 6.301025 7.509213 39 H 8.809931 7.013731 9.693581 8.088311 9.378323 40 H 11.146250 10.228178 12.381032 11.558311 12.576522 41 H 11.223618 9.490715 12.156313 10.570064 11.864772 42 H 9.174138 8.467392 10.280853 9.653571 10.504959 43 H 2.928970 4.320421 4.264659 5.322250 5.305390 44 H 9.611134 8.091505 10.307892 8.901920 9.987373 45 H 1.085248 3.403627 2.131713 3.872945 3.389830 46 H 3.391830 1.084375 3.872850 2.149965 3.400643 47 H 2.148169 3.873400 1.084843 3.407266 2.157365 48 H 3.872732 2.148833 3.407414 1.084935 2.156373 31 32 33 34 35 31 C 0.000000 32 H 9.791923 0.000000 33 H 8.305835 3.266315 0.000000 34 H 9.945481 2.613504 1.780642 0.000000 35 H 8.254013 3.059527 4.235526 4.734410 0.000000 36 H 9.987354 2.501880 4.709657 4.536465 1.776828 37 H 9.054478 2.480396 4.848250 4.879361 1.774769 38 H 8.673405 4.034447 2.580608 3.457235 3.469112 39 H 10.526294 4.294491 4.527461 4.586166 3.524713 40 H 13.933484 4.494052 6.148975 4.652464 6.469082 41 H 13.009253 5.782795 6.605080 6.127083 5.557734 42 H 11.772145 4.905953 3.597142 2.551921 6.826555 43 H 6.640991 5.149792 4.661451 5.369475 5.916782 44 H 10.957006 6.970361 4.761175 5.188426 7.110350 45 H 4.583056 6.844375 5.925512 7.082377 6.680355 46 H 4.601637 5.563248 4.397707 5.942357 3.826270 47 H 2.673049 8.957034 7.698160 9.112275 8.174964 48 H 2.675393 8.042736 6.617024 8.281343 6.084709 36 37 38 39 40 36 H 0.000000 37 H 1.773275 0.000000 38 H 3.977368 4.809765 0.000000 39 H 3.128736 4.679701 2.437629 0.000000 40 H 4.977651 6.168612 6.064372 4.950495 0.000000 41 H 4.501753 6.270822 4.794649 2.503409 4.298218 42 H 6.412186 7.179925 4.509411 5.355332 4.644244 43 H 6.817181 5.595820 6.656979 8.339940 9.341539 44 H 7.260567 8.336234 3.674832 4.696979 7.131083 45 H 7.990471 6.715368 7.464259 9.317193 11.186668 46 H 5.529252 4.950595 4.310898 5.992325 9.468071 47 H 9.723589 8.518434 8.811227 10.752557 13.286157 48 H 7.844931 7.226053 6.382212 8.060826 11.898551 41 42 43 44 45 41 H 0.000000 42 H 6.232223 0.000000 43 H 10.478820 7.600789 0.000000 44 H 5.839253 4.163713 9.286903 0.000000 45 H 11.663194 9.229683 2.271162 10.100136 0.000000 46 H 8.469340 7.904866 4.786527 7.332203 4.295064 47 H 13.208632 11.100792 4.717506 11.241946 2.456267 48 H 10.512636 10.050275 6.343317 8.855920 4.957839 46 47 48 46 H 0.000000 47 H 4.957687 0.000000 48 H 2.484414 4.301930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741389 0.0627618 0.0596708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.1880876555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000151 -0.000136 0.000429 Rot= 1.000000 0.000022 -0.000009 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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1329 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2258 2122. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887592 A.U. after 8 cycles NFock= 8 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 0.000011778 0.000000608 0.000000461 2 9 -0.000020338 -0.000003058 0.000002190 3 9 0.000005836 -0.000001130 -0.000000002 4 8 0.000032424 -0.000006565 0.000017959 5 7 -0.000028694 0.000004940 -0.000077629 6 7 -0.000015643 0.000020259 -0.000014741 7 7 0.000036528 -0.000012883 -0.000025827 8 7 -0.000019586 0.000014804 0.000031755 9 7 0.000013933 0.000012533 -0.000008937 10 6 -0.000022145 0.000028769 -0.000003871 11 6 0.000001656 -0.000028825 0.000012380 12 6 0.000030594 0.000018112 0.000022537 13 6 0.000002157 -0.000006154 -0.000016471 14 6 0.000001863 -0.000008755 -0.000012024 15 6 -0.000013091 -0.000019538 0.000011059 16 6 -0.000027791 -0.000005114 0.000010107 17 6 -0.000014600 0.000002531 -0.000015160 18 6 0.000006918 -0.000023046 0.000015820 19 6 0.000025789 -0.000002192 0.000026996 20 6 0.000007255 0.000007543 -0.000005301 21 6 0.000000699 0.000020622 0.000040582 22 6 0.000002550 0.000006488 -0.000007910 23 6 -0.000009308 0.000004951 -0.000011072 24 6 0.000003148 -0.000004986 0.000019661 25 6 0.000002302 -0.000046627 0.000023663 26 6 0.000019759 -0.000003565 0.000027547 27 6 0.000015673 0.000019077 -0.000061429 28 6 0.000011656 -0.000012465 0.000037795 29 6 -0.000024029 0.000004513 -0.000025054 30 6 0.000001713 0.000013104 -0.000019534 31 6 -0.000039133 -0.000025320 0.000023417 32 1 0.000022868 0.000018548 -0.000018822 33 1 -0.000006134 0.000010624 0.000012046 34 1 -0.000002024 0.000003273 -0.000016739 35 1 0.000000609 -0.000005221 -0.000008583 36 1 0.000006847 0.000003292 0.000003213 37 1 -0.000006207 0.000006866 0.000000014 38 1 -0.000019115 -0.000000362 0.000020790 39 1 -0.000007048 -0.000001618 -0.000003484 40 1 -0.000006353 -0.000003062 0.000003859 41 1 -0.000002397 0.000001240 -0.000008291 42 1 -0.000000247 0.000000079 -0.000008470 43 1 0.000005518 -0.000003940 0.000004427 44 1 0.000003548 -0.000009462 0.000002382 45 1 0.000004208 0.000007152 -0.000003854 46 1 0.000017403 0.000005302 -0.000000284 47 1 -0.000002855 -0.000003713 0.000010060 48 1 -0.000008494 0.000002371 -0.000007228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077629 RMS 0.000017545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061305 RMS 0.000013952 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= -4.80D-07 DEPred=-5.99D-07 R= 8.02D-01 Trust test= 8.02D-01 RLast= 8.18D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 -1 0 Eigenvalues --- 0.00349 0.00449 0.00591 0.00703 0.00745 Eigenvalues --- 0.00962 0.01146 0.01260 0.01481 0.01655 Eigenvalues --- 0.01688 0.01694 0.01702 0.01783 0.01840 Eigenvalues --- 0.01969 0.02063 0.02065 0.02128 0.02136 Eigenvalues --- 0.02161 0.02171 0.02171 0.02173 0.02183 Eigenvalues --- 0.02204 0.02209 0.02226 0.02235 0.02261 Eigenvalues --- 0.02263 0.02273 0.02374 0.02460 0.02498 Eigenvalues --- 0.02537 0.02556 0.02850 0.03857 0.04843 Eigenvalues --- 0.04882 0.05354 0.05573 0.05625 0.05701 Eigenvalues --- 0.05828 0.06605 0.07477 0.09299 0.12789 Eigenvalues --- 0.14105 0.15918 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16014 0.16071 0.16332 0.16856 Eigenvalues --- 0.17415 0.18762 0.19260 0.21801 0.22212 Eigenvalues --- 0.22448 0.22848 0.23264 0.23637 0.23937 Eigenvalues --- 0.24250 0.24432 0.24679 0.24940 0.24992 Eigenvalues --- 0.25000 0.25000 0.25097 0.25275 0.26076 Eigenvalues --- 0.26941 0.27471 0.28728 0.29235 0.29776 Eigenvalues --- 0.29999 0.31865 0.33050 0.33407 0.34426 Eigenvalues --- 0.34450 0.34491 0.34604 0.34778 0.35088 Eigenvalues --- 0.35292 0.35389 0.35401 0.35475 0.35491 Eigenvalues --- 0.35534 0.35616 0.35766 0.35843 0.35969 Eigenvalues --- 0.36094 0.39660 0.41175 0.41602 0.42242 Eigenvalues --- 0.42841 0.42984 0.44889 0.45598 0.46182 Eigenvalues --- 0.46534 0.46648 0.47231 0.47481 0.47545 Eigenvalues --- 0.47747 0.48045 0.48579 0.49769 0.52079 Eigenvalues --- 0.52771 0.53274 0.55209 0.56326 0.60010 Eigenvalues --- 0.62644 0.65224 1.26031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.30345698D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50450 -0.06049 -0.18273 -0.09835 -0.04345 RFO-DIIS coefs: -0.04469 -0.07479 Iteration 1 RMS(Cart)= 0.00152345 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000106 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 3.31096 0.00000 -0.00024 0.00017 -0.00007 3.31089 R2 3.23856 -0.00000 0.00002 0.00002 0.00005 3.23860 R3 2.55863 -0.00000 -0.00007 0.00006 -0.00001 2.55862 R4 2.53062 -0.00001 0.00010 -0.00012 -0.00002 2.53060 R5 2.65255 -0.00003 0.00013 -0.00015 -0.00001 2.65253 R6 1.84629 0.00000 0.00004 -0.00002 0.00002 1.84630 R7 2.55279 -0.00002 0.00002 -0.00002 0.00000 2.55280 R8 2.73744 -0.00002 0.00016 -0.00017 -0.00001 2.73742 R9 2.53872 0.00002 -0.00010 0.00011 0.00001 2.53872 R10 2.45139 0.00002 0.00004 -0.00003 0.00001 2.45139 R11 2.60161 0.00003 -0.00011 0.00011 0.00000 2.60162 R12 2.50217 -0.00001 0.00001 -0.00002 -0.00001 2.50216 R13 2.49893 -0.00002 0.00006 -0.00010 -0.00003 2.49890 R14 2.55652 0.00003 -0.00009 0.00009 -0.00000 2.55652 R15 2.19754 0.00002 -0.00002 0.00002 -0.00001 2.19754 R16 2.95262 0.00003 -0.00018 0.00027 0.00010 2.95272 R17 2.92360 0.00000 -0.00006 0.00001 -0.00004 2.92356 R18 2.90069 0.00005 -0.00017 0.00028 0.00012 2.90080 R19 2.89327 0.00001 -0.00007 0.00014 0.00007 2.89334 R20 2.84446 0.00001 0.00002 0.00003 0.00005 2.84452 R21 2.06886 -0.00003 0.00008 -0.00012 -0.00004 2.06881 R22 2.06572 -0.00000 0.00001 -0.00000 0.00001 2.06572 R23 2.05994 -0.00002 0.00006 -0.00007 -0.00001 2.05992 R24 2.63673 0.00004 0.00000 0.00009 0.00009 2.63682 R25 2.63979 0.00003 -0.00014 0.00014 0.00000 2.63979 R26 2.06133 0.00000 -0.00003 0.00002 -0.00001 2.06133 R27 2.06558 -0.00001 0.00004 -0.00006 -0.00001 2.06557 R28 2.06586 -0.00001 0.00002 -0.00004 -0.00001 2.06584 R29 2.61748 -0.00002 0.00002 -0.00006 -0.00004 2.61744 R30 2.62936 -0.00001 0.00008 -0.00006 0.00002 2.62937 R31 2.04884 -0.00000 0.00001 -0.00001 -0.00000 2.04884 R32 2.59563 -0.00001 0.00005 -0.00005 -0.00001 2.59562 R33 2.77836 0.00002 -0.00002 0.00007 0.00005 2.77841 R34 2.62173 0.00002 -0.00004 0.00008 0.00004 2.62177 R35 2.04723 0.00001 -0.00002 0.00004 0.00001 2.04725 R36 2.62000 0.00000 -0.00008 0.00005 -0.00003 2.61998 R37 2.04865 0.00001 -0.00004 0.00005 0.00001 2.04867 R38 2.04324 -0.00001 0.00003 -0.00002 0.00000 2.04324 R39 2.04192 0.00001 -0.00003 0.00004 0.00001 2.04193 R40 2.65087 0.00002 -0.00004 0.00005 0.00002 2.65089 R41 2.65034 0.00006 -0.00016 0.00024 0.00009 2.65043 R42 2.04338 -0.00001 0.00002 -0.00002 -0.00000 2.04337 R43 2.61745 -0.00002 0.00002 -0.00007 -0.00006 2.61740 R44 2.05082 -0.00001 0.00003 -0.00001 0.00001 2.05083 R45 2.61919 -0.00003 0.00008 -0.00012 -0.00004 2.61915 R46 2.04917 -0.00001 0.00004 -0.00006 -0.00002 2.04915 R47 2.65052 0.00004 -0.00008 0.00014 0.00006 2.65058 R48 2.05006 0.00000 -0.00000 0.00002 0.00002 2.05007 R49 2.64862 0.00002 -0.00007 0.00008 0.00001 2.64863 R50 2.05023 0.00001 -0.00002 0.00004 0.00003 2.05026 R51 2.70140 -0.00003 0.00009 -0.00012 -0.00003 2.70137 A1 1.56123 0.00001 0.00002 0.00002 0.00005 1.56128 A2 1.87321 -0.00005 -0.00008 -0.00023 -0.00031 1.87290 A3 2.09652 -0.00001 0.00020 -0.00016 0.00004 2.09657 A4 1.90918 0.00004 -0.00009 0.00020 0.00011 1.90929 A5 2.27683 -0.00002 -0.00009 -0.00004 -0.00013 2.27670 A6 1.95888 -0.00000 -0.00001 0.00006 0.00005 1.95893 A7 1.79212 -0.00004 0.00010 -0.00018 -0.00009 1.79203 A8 1.79040 -0.00003 0.00002 0.00003 0.00005 1.79044 A9 1.87340 -0.00001 -0.00008 0.00001 -0.00007 1.87333 A10 1.90518 -0.00002 0.00002 -0.00036 -0.00034 1.90483 A11 1.93249 0.00001 0.00008 -0.00001 0.00006 1.93255 A12 1.91907 0.00002 0.00019 -0.00000 0.00018 1.91925 A13 1.90637 0.00000 -0.00010 0.00022 0.00011 1.90648 A14 1.92664 0.00000 -0.00009 0.00015 0.00006 1.92670 A15 1.93968 -0.00000 -0.00013 0.00014 0.00001 1.93969 A16 1.96999 0.00001 0.00008 -0.00001 0.00006 1.97005 A17 1.85530 -0.00000 0.00016 -0.00018 -0.00002 1.85527 A18 1.91854 -0.00001 0.00003 -0.00001 0.00002 1.91855 A19 1.90357 0.00000 -0.00011 0.00013 0.00001 1.90358 A20 1.87357 -0.00000 -0.00003 -0.00006 -0.00009 1.87348 A21 1.94753 -0.00004 0.00011 -0.00030 -0.00019 1.94735 A22 1.89341 0.00000 0.00014 -0.00010 0.00004 1.89345 A23 1.87796 0.00001 -0.00017 0.00013 -0.00004 1.87792 A24 1.89237 0.00001 -0.00002 0.00005 0.00003 1.89240 A25 1.94417 0.00001 -0.00007 0.00014 0.00007 1.94424 A26 1.90757 -0.00001 0.00002 0.00007 0.00009 1.90765 A27 2.15023 0.00002 -0.00020 0.00019 -0.00000 2.15023 A28 2.10413 -0.00001 0.00011 -0.00010 0.00001 2.10415 A29 2.02879 -0.00002 0.00008 -0.00009 -0.00001 2.02878 A30 1.92086 0.00002 -0.00007 0.00007 -0.00000 1.92086 A31 1.93128 -0.00001 -0.00001 0.00000 -0.00001 1.93127 A32 1.92106 -0.00001 0.00004 -0.00004 -0.00001 1.92105 A33 1.90068 -0.00000 -0.00001 0.00001 0.00000 1.90068 A34 1.89726 -0.00000 0.00002 0.00000 0.00003 1.89728 A35 1.89205 0.00000 0.00003 -0.00004 -0.00001 1.89204 A36 1.98159 -0.00001 0.00004 -0.00009 -0.00004 1.98154 A37 2.10983 0.00001 0.00001 0.00008 0.00009 2.10993 A38 2.19147 -0.00000 -0.00005 0.00000 -0.00005 2.19142 A39 2.08289 0.00002 -0.00007 0.00014 0.00006 2.08295 A40 2.04145 -0.00003 0.00014 -0.00018 -0.00004 2.04141 A41 2.15884 0.00000 -0.00006 0.00004 -0.00002 2.15882 A42 2.13416 0.00001 -0.00003 0.00005 0.00002 2.13418 A43 2.05258 0.00000 0.00008 -0.00008 0.00001 2.05259 A44 2.09641 -0.00001 -0.00005 0.00003 -0.00002 2.09639 A45 1.99956 -0.00000 0.00000 -0.00001 -0.00001 1.99955 A46 2.07461 0.00003 -0.00009 0.00015 0.00006 2.07466 A47 2.20901 -0.00003 0.00009 -0.00014 -0.00005 2.20896 A48 2.04939 0.00000 -0.00001 0.00003 0.00002 2.04941 A49 2.11128 0.00000 -0.00000 0.00002 0.00002 2.11130 A50 2.12251 -0.00000 0.00001 -0.00005 -0.00003 2.12247 A51 2.06801 -0.00000 -0.00002 0.00001 -0.00001 2.06799 A52 2.12223 0.00000 -0.00004 0.00005 0.00001 2.12224 A53 2.09295 0.00000 0.00006 -0.00006 0.00001 2.09295 A54 1.92888 -0.00001 0.00006 -0.00015 -0.00010 1.92878 A55 2.14406 0.00000 0.00010 0.00001 0.00011 2.14417 A56 2.21023 0.00000 -0.00015 0.00014 -0.00001 2.21022 A57 1.92350 0.00000 -0.00005 0.00001 -0.00004 1.92345 A58 2.10745 -0.00000 -0.00002 0.00005 0.00003 2.10748 A59 2.25222 -0.00000 0.00007 -0.00006 0.00001 2.25223 A60 2.06972 -0.00000 -0.00006 0.00003 -0.00002 2.06969 A61 2.08631 -0.00000 0.00001 0.00000 0.00001 2.08632 A62 2.12716 0.00001 0.00005 -0.00004 0.00001 2.12717 A63 2.12746 -0.00004 0.00015 -0.00022 -0.00007 2.12739 A64 2.08323 0.00003 -0.00007 0.00012 0.00005 2.08328 A65 2.07249 0.00001 -0.00008 0.00010 0.00002 2.07251 A66 2.00416 0.00004 -0.00008 0.00010 0.00003 2.00419 A67 2.12256 -0.00003 0.00007 -0.00012 -0.00005 2.12251 A68 2.15645 -0.00001 0.00000 0.00002 0.00002 2.15647 A69 2.10985 -0.00001 0.00004 -0.00006 -0.00002 2.10984 A70 2.09999 0.00001 -0.00002 0.00005 0.00003 2.10002 A71 2.07331 -0.00000 -0.00003 0.00001 -0.00001 2.07329 A72 2.10895 -0.00000 0.00002 -0.00004 -0.00002 2.10893 A73 2.07118 0.00001 -0.00002 0.00004 0.00002 2.07121 A74 2.10305 -0.00001 -0.00000 -0.00001 -0.00001 2.10304 A75 2.09235 -0.00001 0.00007 -0.00007 -0.00000 2.09235 A76 2.10080 -0.00001 0.00002 -0.00004 -0.00002 2.10078 A77 2.09003 0.00002 -0.00009 0.00011 0.00002 2.09005 A78 2.09303 -0.00002 0.00009 -0.00010 -0.00001 2.09301 A79 2.10040 0.00000 -0.00002 0.00000 -0.00002 2.10038 A80 2.08976 0.00002 -0.00006 0.00010 0.00004 2.08979 A81 2.08969 0.00003 -0.00014 0.00016 0.00003 2.08971 A82 2.09519 -0.00002 0.00008 -0.00010 -0.00002 2.09517 A83 2.09830 -0.00001 0.00006 -0.00007 -0.00000 2.09830 A84 3.14041 0.00001 -0.00004 0.00049 0.00045 3.14086 A85 3.14126 -0.00001 0.00008 -0.00059 -0.00052 3.14075 D1 0.00647 -0.00000 -0.00001 0.00002 0.00001 0.00648 D2 3.12354 -0.00000 0.00014 -0.00015 -0.00001 3.12354 D3 -0.00458 -0.00000 0.00010 -0.00017 -0.00007 -0.00465 D4 3.13150 0.00000 0.00010 0.00008 0.00018 3.13168 D5 -2.78492 -0.00000 -0.00180 0.00068 -0.00113 -2.78605 D6 -0.70554 0.00000 -0.00162 0.00048 -0.00114 -0.70668 D7 1.41886 -0.00001 -0.00167 0.00042 -0.00125 1.41761 D8 3.10773 -0.00000 0.00035 0.00013 0.00048 3.10821 D9 0.00110 -0.00001 -0.00018 -0.00000 -0.00019 0.00091 D10 -0.99560 0.00001 0.00124 0.00050 0.00174 -0.99386 D11 1.08802 0.00001 0.00137 0.00032 0.00169 1.08971 D12 -3.13331 0.00001 0.00138 0.00042 0.00180 -3.13151 D13 2.10265 0.00002 0.00190 0.00067 0.00257 2.10523 D14 -2.09691 0.00002 0.00203 0.00049 0.00252 -2.09438 D15 -0.03505 0.00002 0.00203 0.00060 0.00263 -0.03242 D16 -0.00629 0.00000 0.00023 -0.00014 0.00009 -0.00620 D17 -3.14101 0.00000 0.00006 -0.00003 0.00003 -3.14098 D18 -3.10814 -0.00000 -0.00038 -0.00029 -0.00067 -3.10882 D19 0.04032 -0.00001 -0.00055 -0.00019 -0.00074 0.03958 D20 -0.00642 0.00000 -0.00009 0.00014 0.00005 -0.00636 D21 -3.12214 0.00000 -0.00024 0.00031 0.00007 -3.12207 D22 0.00282 -0.00001 0.00017 -0.00028 -0.00011 0.00271 D23 -3.13332 -0.00000 -0.00005 -0.00006 -0.00011 -3.13343 D24 0.00445 0.00001 0.00009 0.00015 0.00024 0.00469 D25 3.14076 0.00000 0.00005 0.00007 0.00012 3.14089 D26 0.00834 0.00000 -0.00016 0.00021 0.00005 0.00839 D27 -3.14045 0.00000 0.00002 0.00010 0.00012 -3.14033 D28 -0.00808 -0.00001 0.00004 -0.00023 -0.00019 -0.00827 D29 3.13891 -0.00000 0.00008 -0.00015 -0.00007 3.13884 D30 -0.90342 -0.00001 -0.00066 -0.00020 -0.00086 -0.90429 D31 1.26128 -0.00001 -0.00066 -0.00012 -0.00078 1.26050 D32 -2.97252 -0.00001 -0.00055 -0.00032 -0.00087 -2.97339 D33 -2.97386 0.00001 -0.00074 0.00023 -0.00051 -2.97437 D34 -0.80916 0.00001 -0.00074 0.00031 -0.00043 -0.80959 D35 1.24023 0.00001 -0.00063 0.00011 -0.00052 1.23971 D36 1.19268 -0.00001 -0.00068 -0.00009 -0.00077 1.19191 D37 -2.92580 -0.00001 -0.00068 -0.00001 -0.00069 -2.92649 D38 -0.87642 -0.00001 -0.00057 -0.00021 -0.00078 -0.87720 D39 1.16420 0.00000 0.00045 -0.00009 0.00036 1.16456 D40 -0.92004 0.00001 0.00023 0.00018 0.00041 -0.91963 D41 -3.01972 -0.00000 0.00027 -0.00003 0.00024 -3.01949 D42 -3.06820 -0.00001 0.00047 -0.00030 0.00018 -3.06802 D43 1.13075 -0.00000 0.00025 -0.00003 0.00022 1.13097 D44 -0.96894 -0.00001 0.00029 -0.00024 0.00005 -0.96889 D45 -0.96374 0.00001 0.00040 0.00007 0.00047 -0.96327 D46 -3.04798 0.00001 0.00018 0.00033 0.00051 -3.04746 D47 1.13552 0.00000 0.00022 0.00013 0.00034 1.13587 D48 -3.08700 0.00001 -0.00011 0.00038 0.00027 -3.08673 D49 0.06253 0.00001 0.00014 -0.00003 0.00011 0.06264 D50 1.13678 0.00001 0.00001 0.00024 0.00025 1.13704 D51 -1.99687 0.00001 0.00026 -0.00016 0.00009 -1.99678 D52 -0.97526 -0.00001 -0.00010 0.00001 -0.00008 -0.97534 D53 2.17427 -0.00002 0.00015 -0.00039 -0.00024 2.17403 D54 1.12457 0.00000 0.00015 0.00018 0.00033 1.12490 D55 -0.97696 0.00000 0.00022 0.00012 0.00034 -0.97662 D56 -3.06786 0.00001 0.00016 0.00020 0.00036 -3.06750 D57 -1.06909 -0.00000 0.00012 0.00010 0.00023 -1.06886 D58 3.11257 -0.00000 0.00019 0.00004 0.00023 3.11280 D59 1.02167 0.00000 0.00014 0.00012 0.00026 1.02192 D60 -3.11882 -0.00000 0.00020 0.00011 0.00032 -3.11851 D61 1.06284 -0.00000 0.00027 0.00005 0.00032 1.06316 D62 -1.02807 0.00000 0.00021 0.00013 0.00034 -1.02772 D63 1.93959 -0.00000 -0.00034 -0.00006 -0.00040 1.93919 D64 -1.22963 -0.00000 -0.00017 -0.00025 -0.00042 -1.23005 D65 -2.16731 -0.00000 -0.00043 0.00010 -0.00032 -2.16764 D66 0.94665 0.00000 -0.00026 -0.00008 -0.00034 0.94630 D67 -0.09900 -0.00000 -0.00056 0.00021 -0.00035 -0.09935 D68 3.01496 0.00000 -0.00039 0.00002 -0.00037 3.01459 D69 0.00199 -0.00000 -0.00005 -0.00009 -0.00014 0.00186 D70 -3.13910 -0.00000 0.00003 -0.00016 -0.00014 -3.13924 D71 3.13597 0.00000 -0.00028 0.00030 0.00002 3.13599 D72 -0.00513 0.00000 -0.00021 0.00023 0.00002 -0.00511 D73 3.13837 0.00000 -0.00007 0.00019 0.00012 3.13849 D74 0.00569 0.00000 -0.00003 0.00016 0.00014 0.00583 D75 0.00418 -0.00000 0.00016 -0.00019 -0.00003 0.00415 D76 -3.12850 -0.00000 0.00020 -0.00022 -0.00001 -3.12851 D77 -3.13885 -0.00000 0.00018 -0.00018 -0.00000 -3.13886 D78 0.00292 -0.00000 0.00011 -0.00012 -0.00001 0.00291 D79 0.00225 -0.00000 0.00011 -0.00011 -0.00000 0.00225 D80 -3.13916 -0.00000 0.00004 -0.00005 -0.00001 -3.13917 D81 -0.00050 -0.00000 -0.00001 0.00004 0.00003 -0.00047 D82 -3.14141 0.00000 -0.00005 0.00007 0.00002 -3.14138 D83 3.13196 -0.00000 -0.00006 0.00007 0.00001 3.13197 D84 -0.00894 0.00000 -0.00010 0.00011 0.00001 -0.00894 D85 0.00211 0.00000 -0.00017 0.00029 0.00012 0.00223 D86 -3.13338 0.00000 -0.00017 0.00001 -0.00016 -3.13354 D87 3.13775 0.00000 0.00006 0.00005 0.00011 3.13786 D88 0.00226 -0.00000 0.00007 -0.00023 -0.00016 0.00210 D89 -3.03094 -0.00001 -0.00087 -0.00051 -0.00138 -3.03232 D90 0.11146 -0.00001 -0.00086 -0.00046 -0.00131 0.11015 D91 0.11684 -0.00001 -0.00111 -0.00026 -0.00137 0.11546 D92 -3.02395 -0.00001 -0.00110 -0.00021 -0.00131 -3.02526 D93 3.14152 -0.00000 0.00005 -0.00005 0.00000 3.14152 D94 0.00181 0.00000 0.00005 -0.00005 0.00000 0.00181 D95 -0.00026 -0.00000 0.00011 -0.00011 0.00001 -0.00025 D96 -3.13997 -0.00000 0.00012 -0.00011 0.00001 -3.13996 D97 3.14085 0.00000 -0.00009 0.00008 -0.00001 3.14083 D98 -0.00265 0.00000 -0.00010 0.00009 -0.00001 -0.00266 D99 -0.00143 0.00000 -0.00005 0.00004 -0.00001 -0.00143 D100 3.13827 -0.00000 -0.00006 0.00005 -0.00001 3.13826 D101 -3.13533 -0.00000 -0.00004 -0.00001 -0.00006 -3.13538 D102 0.01531 -0.00000 -0.00008 -0.00008 -0.00017 0.01515 D103 0.00546 -0.00000 -0.00006 -0.00006 -0.00012 0.00534 D104 -3.12708 -0.00000 -0.00009 -0.00014 -0.00023 -3.12731 D105 3.13624 0.00000 0.00002 0.00002 0.00005 3.13629 D106 -0.00343 0.00000 0.00004 0.00001 0.00005 -0.00338 D107 -0.00457 0.00000 0.00004 0.00007 0.00011 -0.00446 D108 3.13894 0.00000 0.00005 0.00006 0.00011 3.13906 D109 -0.00263 0.00000 0.00003 0.00001 0.00005 -0.00258 D110 -3.14001 -0.00000 0.00000 -0.00002 -0.00001 -3.14002 D111 3.13005 0.00000 0.00007 0.00008 0.00016 3.13021 D112 -0.00733 0.00000 0.00004 0.00005 0.00010 -0.00723 D113 0.00085 -0.00000 0.00001 -0.00003 -0.00003 0.00083 D114 -3.13957 -0.00000 -0.00001 -0.00001 -0.00002 -3.13960 D115 3.14049 -0.00000 -0.00001 -0.00002 -0.00003 3.14046 D116 0.00007 -0.00000 -0.00003 0.00000 -0.00003 0.00004 D117 -0.00118 0.00000 0.00001 0.00003 0.00003 -0.00114 D118 -3.14097 0.00000 -0.00000 -0.00001 -0.00001 -3.14098 D119 3.13623 0.00000 0.00004 0.00006 0.00009 3.13632 D120 -0.00357 0.00000 0.00003 0.00002 0.00005 -0.00352 D121 0.00206 -0.00000 -0.00003 -0.00002 -0.00004 0.00202 D122 -3.14133 -0.00000 -0.00002 0.00002 -0.00000 -3.14133 D123 -3.14069 -0.00000 -0.00001 -0.00004 -0.00005 -3.14074 D124 -0.00090 -0.00000 0.00000 -0.00001 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.007203 0.000006 NO RMS Displacement 0.001523 0.000004 NO Predicted change in Energy=-1.501836D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741502 -1.735152 2.574371 2 9 0 -3.567666 -1.080500 1.756677 3 9 0 -7.014960 -1.102433 -1.407063 4 8 0 -0.869240 0.254384 -1.276243 5 7 0 -2.101110 2.040140 0.700188 6 7 0 1.542153 -1.030228 0.244240 7 7 0 -1.791030 2.732995 -0.417258 8 7 0 -3.459340 3.758739 0.701907 9 7 0 8.624688 0.998626 -1.659880 10 6 0 -1.553887 -0.222970 -0.147679 11 6 0 -0.890890 -1.577683 0.260532 12 6 0 -1.412554 0.802035 1.002473 13 6 0 -3.035102 -0.462322 -0.471802 14 6 0 -0.803776 -2.531707 -0.933823 15 6 0 0.471334 -1.400472 0.875942 16 6 0 -3.968133 -0.876416 0.479495 17 6 0 -3.516819 -0.278120 -1.770030 18 6 0 2.643068 -0.980878 1.069406 19 6 0 -5.306053 -1.097977 0.197795 20 6 0 -4.851023 -0.488225 -2.104340 21 6 0 -3.098310 2.663748 1.349434 22 6 0 2.394781 -1.330521 2.374289 23 6 0 -5.726061 -0.894921 -1.108798 24 6 0 3.935827 -0.567257 0.504262 25 6 0 -2.635731 3.751609 -0.371325 26 6 0 5.121676 -0.617707 1.251945 27 6 0 3.992075 -0.107043 -0.819437 28 6 0 6.327231 -0.215937 0.700920 29 6 0 5.193357 0.296395 -1.380816 30 6 0 6.371200 0.245810 -0.622795 31 6 0 7.613679 0.660622 -1.195210 32 1 0 -1.539125 -2.019152 1.024349 33 1 0 -0.350657 1.021026 1.141597 34 1 0 -1.825475 0.414204 1.933775 35 1 0 -0.142120 -2.117694 -1.695837 36 1 0 -1.792171 -2.691878 -1.372211 37 1 0 -0.407495 -3.498816 -0.613288 38 1 0 -1.042368 1.214028 -1.336919 39 1 0 -2.807946 0.031541 -2.529696 40 1 0 -5.993305 -1.417256 0.972007 41 1 0 -5.212941 -0.342078 -3.115749 42 1 0 -3.516992 2.293982 2.275205 43 1 0 3.077569 -1.366607 3.210994 44 1 0 -2.648070 4.512733 -1.139286 45 1 0 5.109803 -0.981992 2.274165 46 1 0 3.075076 -0.070802 -1.397054 47 1 0 7.239517 -0.259856 1.286335 48 1 0 5.227412 0.652801 -2.404989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434650 0.000000 3 F 8.741559 4.679057 0.000000 4 O 4.623848 4.273408 6.295073 0.000000 5 N 5.083879 3.606292 6.201790 2.934741 0.000000 6 N 2.562708 5.329188 8.715285 3.126805 4.786272 7 N 5.943728 4.735522 6.555888 2.780479 1.350882 8 N 7.164917 4.954039 6.381315 4.785624 2.190520 9 N 9.356658 12.831567 15.782173 9.530779 11.031655 10 C 3.868470 2.901247 5.672991 1.403661 2.477902 11 C 2.836081 3.106569 6.364823 2.391362 3.840127 12 C 3.680780 2.959268 6.389039 2.405755 1.448581 13 C 5.016174 2.373159 4.138083 2.419039 2.916884 14 C 3.915330 4.121151 6.391056 2.807817 5.025420 15 C 1.752045 4.146275 7.832339 3.027802 4.299554 16 C 5.225571 1.353964 3.590730 3.736905 3.469982 17 C 6.255402 3.617190 3.612233 2.745371 3.671585 18 C 2.539646 6.249438 9.971218 4.400482 5.636496 19 C 6.528938 2.335040 2.344344 4.866927 4.513517 20 C 7.397398 4.111599 2.355010 4.134224 4.671191 21 C 5.966150 3.795462 6.092827 4.203328 1.343434 22 C 1.713795 5.999561 10.143663 5.147052 5.863191 23 C 7.490066 3.592222 1.339136 4.993761 5.002728 24 C 3.981588 7.624589 11.129210 5.189793 6.578868 25 C 7.084305 5.361545 6.619073 4.021188 2.088801 26 C 4.709928 8.716283 12.433955 6.560744 7.716037 27 C 4.973419 8.045723 11.067562 4.896089 6.636757 28 C 6.084259 9.988547 13.536748 7.477939 8.725068 29 C 6.292035 9.407190 12.288223 6.063645 7.783345 30 C 6.770494 10.305438 13.476726 7.269872 8.760704 31 C 8.196114 11.694768 14.736021 8.493027 9.993633 32 H 2.772090 2.352094 6.061098 3.303095 4.110810 33 H 3.292745 3.891514 7.444306 2.588941 2.073046 34 H 3.408734 2.302331 6.355481 3.353229 2.059461 35 H 4.377419 4.972926 6.953423 2.516251 5.183257 36 H 4.786474 3.941936 5.459403 3.088927 5.175159 37 H 3.819931 4.631595 7.073283 3.839170 5.939157 38 H 5.213257 4.605684 6.406463 0.977022 2.439918 39 H 6.463071 4.492973 4.499464 2.319350 3.868622 40 H 6.930098 2.571544 2.608231 5.839953 5.213124 41 H 8.353054 5.195453 2.597118 4.754712 5.469902 42 H 5.870110 3.414464 6.109870 4.876816 2.133035 43 H 2.449148 6.808527 11.102044 6.191947 6.687958 44 H 8.019758 6.365258 7.118393 4.616983 3.129944 45 H 4.442908 8.693444 12.671852 7.062788 7.975459 46 H 4.897739 7.422367 10.142642 3.959542 5.970544 47 H 6.786733 10.848496 14.531155 8.519577 9.637471 48 H 7.114755 9.883177 12.407755 6.213049 8.079237 6 7 8 9 10 6 N 0.000000 7 N 5.070457 0.000000 8 N 6.939640 2.255646 0.000000 9 N 7.609483 10.631996 12.618241 0.000000 10 C 3.223465 2.977690 4.495171 10.362550 0.000000 11 C 2.493927 4.455513 5.938784 10.043485 1.562513 12 C 3.558426 2.426414 3.608569 10.386193 1.547081 13 C 4.667600 3.429393 4.401696 11.810868 1.535038 14 C 3.024178 5.381320 7.021207 10.093876 2.551658 15 C 1.297221 4.886329 6.488293 8.869231 2.556527 16 C 5.517450 4.309500 4.668298 12.910145 2.578551 17 C 5.496921 3.724937 4.733921 12.208948 2.547188 18 C 1.376716 5.971955 7.735529 6.866383 4.435104 19 C 6.848699 5.235458 5.220361 14.209583 3.868300 20 C 6.832444 4.752480 5.277169 13.564773 3.843175 21 C 6.033308 2.198857 1.322361 12.217090 3.599963 22 C 2.313928 6.467296 7.935249 7.778894 4.814455 23 C 7.394319 5.396709 5.483906 14.485621 4.333856 24 C 2.451862 6.673661 8.569819 5.396380 5.538999 25 C 6.379623 1.324086 1.352853 11.663461 4.125250 26 C 3.741475 7.861231 9.648299 4.833462 6.832123 27 C 2.825915 6.455375 8.531257 4.836316 5.587700 28 C 4.875305 8.709345 10.562908 3.510962 7.926675 29 C 4.210941 7.459700 9.549594 3.513551 6.878638 30 C 5.069489 8.535241 10.523072 2.592390 7.953143 31 C 6.464860 9.661702 11.653717 1.162887 9.269429 32 H 3.328786 4.972383 6.097149 10.936873 2.144793 33 H 2.931829 2.726819 4.165611 9.402425 2.158129 34 H 4.035076 3.302323 3.920833 11.066247 2.193673 35 H 2.789848 5.280422 7.161396 9.304282 2.824864 36 H 4.060998 5.508284 6.977957 11.055023 2.766183 37 H 3.260431 6.386554 7.982206 10.144096 3.501739 38 H 3.770477 1.927053 4.058832 9.674848 1.934143 39 H 5.267393 3.576922 4.975900 11.506388 2.703969 40 H 7.580407 6.067435 5.769304 15.048224 4.731644 41 H 7.575907 5.333611 5.870801 13.978448 4.712993 42 H 6.385150 3.228163 2.150373 12.829000 4.007393 43 H 3.357423 7.326268 8.677319 7.751792 5.834292 44 H 7.084950 2.103166 2.148640 11.819266 4.960585 45 H 4.105003 8.286518 9.918505 5.635067 7.130652 46 H 2.442170 5.700901 7.859365 5.657822 4.797019 47 H 5.842893 9.664893 11.443610 3.490367 8.909641 48 H 4.840675 7.585303 9.734440 3.495178 7.200586 11 12 13 14 15 11 C 0.000000 12 C 2.546698 0.000000 13 C 2.525467 2.530760 0.000000 14 C 1.531089 3.903036 3.078090 0.000000 15 C 1.505254 2.901048 3.871903 2.486131 0.000000 16 C 3.163723 3.101885 1.395345 3.840653 4.487836 17 C 3.564765 3.644371 1.396918 3.624707 4.915914 18 C 3.674141 4.430725 5.906423 4.277701 2.220341 19 C 4.441590 4.406460 2.451456 4.858667 5.824911 20 C 4.739429 4.810419 2.442012 4.682536 6.167800 21 C 4.903892 2.535376 3.618454 6.121348 5.429957 22 C 3.914678 4.574438 6.191739 4.755757 2.439178 23 C 5.071499 5.093473 2.798959 5.190239 6.527058 24 C 4.937364 5.543316 7.039713 5.328319 3.582611 25 C 5.643144 3.476128 4.234006 6.569058 6.144385 26 C 6.168907 6.691343 8.338374 6.599391 4.730728 27 C 5.212722 5.775447 7.044734 5.375152 4.116174 28 C 7.358639 7.812264 9.438710 7.673749 5.977063 29 C 6.574516 7.040866 8.313212 6.645567 5.501801 30 C 7.539453 7.971055 9.434128 7.700105 6.305940 31 C 8.913859 9.291000 10.732234 9.006266 7.716921 32 H 1.094770 2.824110 2.626810 2.153576 2.108729 33 H 2.796680 1.093132 3.465490 4.139396 2.570971 34 H 2.764201 1.090065 2.831659 4.236199 3.112458 35 H 2.163249 4.173691 3.550756 1.090807 2.739485 36 H 2.172460 4.241540 2.706758 1.093052 3.441711 37 H 2.165175 4.702994 4.018039 1.093198 2.719043 38 H 3.220008 2.404066 2.744005 3.774910 3.744818 39 H 3.748343 3.875178 2.128481 3.624052 4.939910 40 H 5.154277 5.090134 3.427456 5.639628 6.465375 41 H 5.621931 5.719413 3.427521 5.384795 7.026007 42 H 5.093634 2.876528 3.921157 6.398959 5.613704 43 H 4.949591 5.453602 7.193431 5.796706 3.499439 44 H 6.491559 4.459026 5.034530 7.284763 6.982680 45 H 6.357506 6.880486 8.611031 6.903855 4.862669 46 H 4.554906 5.163177 6.192225 4.616939 3.703243 47 H 8.300148 8.721612 10.425921 8.647830 6.875880 48 H 7.036596 7.464732 8.558613 6.977152 6.131943 16 17 18 19 20 16 C 0.000000 17 C 2.371077 0.000000 18 C 6.638289 6.819125 0.000000 19 C 1.385090 2.783138 7.997621 0.000000 20 C 2.757969 1.391405 8.153329 2.424598 0.000000 21 C 3.747819 4.308224 6.806257 4.511206 4.993545 22 C 6.654558 7.295886 1.373542 8.005877 8.559747 23 C 2.369247 2.387137 8.648369 1.387380 1.386433 24 C 7.910042 7.797303 1.470271 9.262177 9.166230 25 C 4.890584 4.355618 7.234491 5.565339 5.087932 26 C 9.126239 9.158125 2.511715 10.491875 10.523125 27 C 8.102103 7.570758 2.480148 9.405950 8.944085 28 C 10.318904 10.149620 3.780737 11.677518 11.528096 29 C 9.421738 8.737776 3.760185 10.708590 10.100925 30 C 10.458310 9.968128 4.274024 11.782928 11.343372 31 C 11.802774 11.184795 5.703506 13.113070 12.550504 32 H 2.739122 3.840706 4.309383 3.965035 4.806361 33 H 4.138212 4.493321 3.602113 5.471461 5.750413 34 H 2.893374 4.130149 4.760385 4.173097 5.125885 35 H 4.572879 3.844234 4.086097 5.593914 4.999582 36 H 3.385193 2.993143 5.344189 4.165671 3.840401 37 H 4.555140 4.623725 4.298535 5.515230 5.570623 38 H 4.028575 2.921814 4.918379 5.087212 4.241751 39 H 3.350471 1.084197 6.609998 3.867242 2.150639 40 H 2.153230 3.866443 8.647939 1.083356 3.410546 41 H 3.841984 2.166075 8.924150 3.399945 1.084108 42 H 3.671447 4.793707 7.079901 4.361394 5.357306 43 H 7.572535 8.335548 2.219004 8.912724 9.585766 44 H 5.779787 4.909667 7.940669 6.350805 5.549226 45 H 9.254237 9.553510 2.745219 10.621432 10.891886 46 H 7.333297 6.605692 2.664262 8.593134 7.968534 47 H 11.253557 11.182149 4.657711 12.620567 12.559060 48 H 9.757910 8.816540 4.628084 10.990615 10.147275 21 22 23 24 25 21 C 0.000000 22 C 6.868666 0.000000 23 C 5.060841 8.847018 0.000000 24 C 7.786705 2.540550 9.801092 0.000000 25 C 2.087685 7.659798 5.628876 7.912308 0.000000 26 C 8.851306 3.033763 11.105105 1.402788 9.050044 27 C 7.915481 3.774670 9.754314 1.402548 7.682305 28 C 9.876942 4.416630 12.207291 2.425060 9.860315 29 C 9.044908 4.957792 10.987580 2.425035 8.616971 30 C 9.970343 5.222954 12.160641 2.803994 9.668437 31 C 11.190818 6.628941 13.430407 4.233496 10.737010 32 H 4.946341 4.215706 4.831630 5.688022 6.037560 33 H 3.208010 3.819259 6.134338 4.615493 3.868667 34 H 2.649908 4.587885 5.117190 6.016592 4.136215 35 H 6.393350 4.860189 5.746320 4.886096 6.513152 36 H 6.147852 5.781014 4.332890 6.391019 6.575097 37 H 7.004996 4.634639 5.942470 5.357929 7.588956 38 H 3.680363 5.662314 5.141661 5.598692 3.148094 39 H 4.696858 7.278232 3.375304 7.419025 4.304316 40 H 5.017774 8.504935 2.161945 9.976420 6.308330 41 H 5.783123 9.433715 2.144010 9.841500 5.561668 42 H 1.081238 6.935121 5.147870 8.177251 3.147288 43 H 7.605961 1.080544 9.817688 2.949910 8.465869 44 H 3.132919 8.480518 6.222353 8.476747 1.081307 45 H 9.028824 2.739131 11.352003 2.163974 9.455099 46 H 7.289146 4.033947 8.844336 2.145312 6.948112 47 H 10.743468 5.079511 13.200234 3.408886 10.787039 48 H 9.351858 5.899057 11.137959 3.408882 8.692953 26 27 28 29 30 26 C 0.000000 27 C 2.414001 0.000000 28 C 1.385067 2.788602 0.000000 29 C 2.787858 1.385997 2.425238 0.000000 30 C 2.412804 2.413174 1.402629 1.401595 0.000000 31 C 3.719243 3.721092 2.453286 2.454601 1.429503 32 H 6.810443 6.135950 8.076865 7.514845 8.391447 33 H 5.713497 4.896684 6.805767 6.133820 6.992668 34 H 7.056391 6.457226 8.269440 7.763015 8.587776 35 H 6.216665 4.679996 7.156369 5.864672 7.011484 36 H 7.680473 6.359594 8.738011 7.597858 8.708172 37 H 6.507812 5.559032 7.606640 6.808984 7.744225 38 H 6.932022 5.230548 7.778727 6.303035 7.510554 39 H 8.809157 7.013164 9.692759 8.087702 9.377575 40 H 11.147218 10.229064 12.381933 11.559143 12.577368 41 H 11.223058 9.490027 12.155593 10.569233 11.863927 42 H 9.173417 8.469228 10.280408 9.655415 10.505702 43 H 2.928669 4.320556 4.264366 5.322298 5.305265 44 H 9.612927 8.095440 10.310321 8.906392 9.991028 45 H 1.085255 3.403708 2.131682 3.873002 3.389838 46 H 3.391884 1.084363 3.872864 2.149933 3.400611 47 H 2.148136 3.873436 1.084853 3.407328 2.157418 48 H 3.872795 2.148813 3.407489 1.084949 2.156410 31 32 33 34 35 31 C 0.000000 32 H 9.791907 0.000000 33 H 8.307900 3.266326 0.000000 34 H 9.947306 2.613479 1.780693 0.000000 35 H 8.253610 3.059534 4.236282 4.734795 0.000000 36 H 9.987021 2.502018 4.709867 4.536342 1.776820 37 H 9.054213 2.480292 4.848900 4.879542 1.774777 38 H 8.674877 4.034329 2.580457 3.456938 3.469819 39 H 10.525533 4.294937 4.527223 4.586312 3.524367 40 H 13.934289 4.494968 6.149265 4.652962 6.468723 41 H 13.008307 5.783590 6.604911 6.127363 5.557175 42 H 11.772998 4.907109 3.595993 2.551738 6.828018 43 H 6.640827 5.149864 4.662180 5.370514 5.916715 44 H 10.961085 6.969691 4.761570 5.188285 7.110000 45 H 4.583027 6.844413 5.925488 7.082606 6.680825 46 H 4.601591 5.563283 4.401419 5.945171 3.824838 47 H 2.673077 8.957026 7.698854 9.113047 8.175174 48 H 2.675424 8.042744 6.620326 8.284023 6.083618 36 37 38 39 40 36 H 0.000000 37 H 1.773257 0.000000 38 H 3.977380 4.810157 0.000000 39 H 3.128671 4.679552 2.436854 0.000000 40 H 4.976902 6.168252 6.063545 4.950501 0.000000 41 H 4.501461 6.270536 4.793681 2.503407 4.298224 42 H 6.413848 7.181147 4.509713 5.358028 4.647982 43 H 6.817366 5.596170 6.657107 8.339642 9.343253 44 H 7.259011 8.335573 3.674070 4.694666 7.128319 45 H 7.991058 6.716574 7.464024 9.316388 11.187676 46 H 5.528177 4.949128 4.313670 5.991936 9.468945 47 H 9.723887 8.519168 8.811551 10.751675 13.287060 48 H 7.843982 7.224839 6.384818 8.060304 11.899317 41 42 43 44 45 41 H 0.000000 42 H 6.235979 0.000000 43 H 10.479021 7.600253 0.000000 44 H 5.835594 4.163728 9.288407 0.000000 45 H 11.662748 9.227871 2.270584 10.100903 0.000000 46 H 8.468691 7.907785 4.786777 7.336869 4.295141 47 H 13.207907 11.099660 4.717099 11.243915 2.456211 48 H 10.511705 10.052975 6.343430 8.861394 4.957909 46 47 48 46 H 0.000000 47 H 4.957710 0.000000 48 H 2.484368 4.302021 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741190 0.0627489 0.0596685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.1230366626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000006 -0.000064 -0.000122 Rot= 1.000000 -0.000026 0.000004 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3137 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1450 730. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887612 A.U. after 7 cycles NFock= 7 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 0.000014698 0.000000219 0.000026940 2 9 -0.000001438 0.000002891 -0.000007298 3 9 -0.000004344 -0.000002482 -0.000004041 4 8 0.000017118 -0.000054641 -0.000010802 5 7 -0.000011767 -0.000015244 -0.000030950 6 7 0.000002303 0.000012388 -0.000030210 7 7 -0.000014780 0.000001774 0.000030497 8 7 -0.000050264 0.000032573 -0.000002844 9 7 0.000033890 -0.000006100 -0.000003985 10 6 0.000014829 0.000009291 -0.000023659 11 6 -0.000011570 -0.000011668 0.000016294 12 6 0.000013101 -0.000013824 0.000030030 13 6 0.000003057 -0.000011408 0.000026503 14 6 0.000002378 0.000011400 0.000005683 15 6 -0.000008372 0.000003165 -0.000016276 16 6 0.000002925 0.000003368 -0.000004232 17 6 -0.000007739 -0.000002714 -0.000011807 18 6 0.000007454 -0.000004498 0.000006110 19 6 0.000004269 -0.000004085 0.000007851 20 6 0.000013806 0.000008934 -0.000008682 21 6 0.000030096 0.000025480 0.000001207 22 6 -0.000014433 -0.000006683 -0.000008050 23 6 -0.000002827 0.000001328 0.000010062 24 6 -0.000015090 0.000003003 0.000003665 25 6 0.000013961 -0.000003927 0.000023546 26 6 -0.000002472 -0.000008630 0.000026826 27 6 0.000007647 -0.000000068 -0.000010959 28 6 0.000030553 -0.000000028 0.000007860 29 6 -0.000008717 0.000008796 -0.000033288 30 6 0.000012152 -0.000013139 0.000014180 31 6 -0.000061738 0.000016525 0.000003078 32 1 0.000000591 0.000008465 -0.000012205 33 1 -0.000000458 -0.000005212 0.000014354 34 1 -0.000001207 0.000002892 -0.000004306 35 1 0.000002266 -0.000003936 -0.000010658 36 1 0.000003985 0.000002570 0.000002864 37 1 -0.000000282 0.000004428 0.000000462 38 1 -0.000012302 0.000016190 -0.000008525 39 1 -0.000005930 -0.000000920 -0.000003401 40 1 -0.000002011 -0.000001178 0.000001724 41 1 0.000000141 0.000001276 -0.000003666 42 1 0.000007665 -0.000005304 -0.000010690 43 1 -0.000003909 -0.000004964 0.000002518 44 1 0.000000326 -0.000004831 0.000004953 45 1 0.000003541 0.000007577 -0.000010554 46 1 0.000008270 0.000003989 -0.000000634 47 1 -0.000005529 -0.000002207 0.000002210 48 1 -0.000003844 -0.000000829 0.000002306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061738 RMS 0.000014508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069118 RMS 0.000011854 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= -1.91D-07 DEPred=-1.50D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.11D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00239 0.00355 0.00456 0.00694 0.00735 Eigenvalues --- 0.00966 0.01149 0.01261 0.01479 0.01621 Eigenvalues --- 0.01688 0.01694 0.01779 0.01803 0.01966 Eigenvalues --- 0.02044 0.02063 0.02074 0.02128 0.02135 Eigenvalues --- 0.02157 0.02171 0.02173 0.02173 0.02183 Eigenvalues --- 0.02204 0.02209 0.02227 0.02236 0.02261 Eigenvalues --- 0.02265 0.02273 0.02374 0.02458 0.02508 Eigenvalues --- 0.02539 0.02691 0.02845 0.03862 0.04871 Eigenvalues --- 0.04898 0.05358 0.05615 0.05694 0.05805 Eigenvalues --- 0.05858 0.06628 0.07924 0.09364 0.12818 Eigenvalues --- 0.14591 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16004 Eigenvalues --- 0.16009 0.16047 0.16094 0.16253 0.16954 Eigenvalues --- 0.17887 0.18778 0.19955 0.21953 0.22284 Eigenvalues --- 0.22548 0.23117 0.23288 0.23638 0.24187 Eigenvalues --- 0.24281 0.24662 0.24931 0.24967 0.24990 Eigenvalues --- 0.25000 0.25042 0.25177 0.25356 0.26207 Eigenvalues --- 0.26900 0.27492 0.28871 0.29392 0.29532 Eigenvalues --- 0.31620 0.32786 0.33244 0.34307 0.34425 Eigenvalues --- 0.34451 0.34491 0.34567 0.34829 0.35088 Eigenvalues --- 0.35383 0.35399 0.35456 0.35482 0.35491 Eigenvalues --- 0.35535 0.35612 0.35768 0.35860 0.35960 Eigenvalues --- 0.36482 0.41087 0.41586 0.41713 0.42248 Eigenvalues --- 0.42839 0.43292 0.44819 0.45695 0.45871 Eigenvalues --- 0.46614 0.46832 0.47156 0.47492 0.47536 Eigenvalues --- 0.47871 0.48046 0.48531 0.49275 0.52714 Eigenvalues --- 0.53057 0.53289 0.55262 0.56317 0.60601 Eigenvalues --- 0.62621 0.65290 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.86061117D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12327 0.47917 -0.32087 -0.13870 -0.04081 RFO-DIIS coefs: -0.02661 -0.02701 -0.04844 Iteration 1 RMS(Cart)= 0.00112735 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31089 0.00002 -0.00015 0.00011 -0.00004 3.31085 R2 3.23860 -0.00002 0.00008 -0.00008 -0.00000 3.23860 R3 2.55862 -0.00001 -0.00002 -0.00000 -0.00002 2.55860 R4 2.53060 0.00001 0.00000 -0.00000 0.00000 2.53060 R5 2.65253 0.00001 0.00009 -0.00006 0.00002 2.65256 R6 1.84630 0.00002 0.00003 0.00000 0.00004 1.84634 R7 2.55280 -0.00003 0.00007 -0.00009 -0.00003 2.55277 R8 2.73742 0.00004 0.00007 -0.00000 0.00007 2.73749 R9 2.53872 0.00001 -0.00006 0.00006 0.00000 2.53872 R10 2.45139 0.00002 -0.00002 0.00004 0.00002 2.45141 R11 2.60162 0.00001 -0.00008 0.00007 -0.00000 2.60161 R12 2.50216 0.00001 0.00000 0.00000 0.00000 2.50216 R13 2.49890 0.00002 0.00002 -0.00002 0.00001 2.49891 R14 2.55652 -0.00000 -0.00007 0.00006 -0.00002 2.55650 R15 2.19754 0.00003 -0.00003 0.00003 0.00000 2.19754 R16 2.95272 -0.00002 -0.00001 -0.00000 -0.00002 2.95270 R17 2.92356 0.00005 -0.00005 0.00011 0.00006 2.92362 R18 2.90080 0.00000 -0.00011 0.00013 0.00003 2.90083 R19 2.89334 -0.00001 -0.00000 0.00001 0.00001 2.89335 R20 2.84452 -0.00001 0.00003 -0.00002 0.00002 2.84453 R21 2.06881 -0.00001 0.00007 -0.00009 -0.00002 2.06880 R22 2.06572 0.00000 0.00001 -0.00000 0.00001 2.06573 R23 2.05992 -0.00000 0.00005 -0.00006 -0.00001 2.05992 R24 2.63682 -0.00001 -0.00001 0.00004 0.00003 2.63685 R25 2.63979 0.00002 -0.00010 0.00009 -0.00000 2.63979 R26 2.06133 0.00001 -0.00003 0.00003 0.00000 2.06133 R27 2.06557 -0.00001 0.00002 -0.00004 -0.00001 2.06556 R28 2.06584 -0.00000 0.00001 -0.00002 -0.00001 2.06584 R29 2.61744 -0.00000 -0.00001 -0.00002 -0.00002 2.61742 R30 2.62937 -0.00001 0.00005 -0.00004 0.00001 2.62939 R31 2.04884 -0.00000 0.00001 -0.00001 -0.00000 2.04884 R32 2.59562 0.00000 0.00001 -0.00001 0.00001 2.59562 R33 2.77841 -0.00000 0.00001 0.00002 0.00002 2.77843 R34 2.62177 0.00001 0.00000 0.00003 0.00003 2.62179 R35 2.04725 0.00000 -0.00001 0.00002 0.00001 2.04725 R36 2.61998 0.00001 -0.00005 0.00004 -0.00001 2.61997 R37 2.04867 0.00000 -0.00002 0.00003 0.00001 2.04867 R38 2.04324 -0.00001 0.00004 -0.00005 -0.00001 2.04323 R39 2.04193 -0.00000 -0.00001 0.00001 0.00000 2.04193 R40 2.65089 0.00002 -0.00005 0.00007 0.00002 2.65091 R41 2.65043 0.00002 -0.00008 0.00012 0.00004 2.65047 R42 2.04337 -0.00001 0.00003 -0.00003 -0.00001 2.04337 R43 2.61740 0.00001 -0.00002 -0.00000 -0.00002 2.61738 R44 2.05083 -0.00001 0.00004 -0.00005 -0.00001 2.05083 R45 2.61915 -0.00001 0.00004 -0.00006 -0.00002 2.61914 R46 2.04915 -0.00001 0.00003 -0.00004 -0.00002 2.04913 R47 2.65058 0.00001 -0.00004 0.00007 0.00003 2.65062 R48 2.05007 -0.00000 0.00001 -0.00001 0.00000 2.05008 R49 2.64863 0.00001 -0.00006 0.00006 0.00001 2.64864 R50 2.05026 -0.00000 0.00001 0.00000 0.00001 2.05027 R51 2.70137 -0.00002 0.00007 -0.00010 -0.00003 2.70134 A1 1.56128 -0.00001 0.00004 -0.00003 0.00001 1.56128 A2 1.87290 0.00000 0.00002 -0.00018 -0.00016 1.87275 A3 2.09657 0.00004 0.00017 -0.00002 0.00015 2.09671 A4 1.90929 -0.00002 -0.00008 0.00006 -0.00002 1.90926 A5 2.27670 -0.00001 -0.00007 -0.00002 -0.00009 2.27661 A6 1.95893 -0.00002 0.00007 -0.00007 -0.00001 1.95892 A7 1.79203 0.00001 0.00018 -0.00018 0.00001 1.79204 A8 1.79044 -0.00004 0.00022 -0.00025 -0.00004 1.79041 A9 1.87333 -0.00002 0.00004 -0.00015 -0.00010 1.87323 A10 1.90483 0.00004 0.00001 0.00006 0.00008 1.90491 A11 1.93255 -0.00001 0.00009 -0.00002 0.00006 1.93261 A12 1.91925 -0.00003 0.00010 -0.00014 -0.00004 1.91921 A13 1.90648 0.00001 -0.00012 0.00009 -0.00003 1.90644 A14 1.92670 -0.00000 -0.00012 0.00014 0.00002 1.92672 A15 1.93969 0.00001 -0.00006 0.00007 0.00001 1.93970 A16 1.97005 -0.00001 0.00005 -0.00006 -0.00001 1.97004 A17 1.85527 -0.00000 0.00008 -0.00010 -0.00002 1.85525 A18 1.91855 -0.00000 0.00004 -0.00003 0.00001 1.91857 A19 1.90358 0.00000 -0.00004 0.00006 0.00003 1.90361 A20 1.87348 0.00001 -0.00008 0.00007 -0.00001 1.87347 A21 1.94735 0.00007 0.00007 0.00006 0.00013 1.94748 A22 1.89345 -0.00001 0.00012 -0.00004 0.00008 1.89353 A23 1.87792 -0.00003 -0.00011 -0.00004 -0.00015 1.87777 A24 1.89240 -0.00001 -0.00006 0.00009 0.00003 1.89243 A25 1.94424 -0.00002 -0.00007 0.00000 -0.00007 1.94417 A26 1.90765 0.00000 0.00006 -0.00008 -0.00002 1.90764 A27 2.15023 -0.00000 -0.00017 0.00013 -0.00005 2.15018 A28 2.10415 0.00001 0.00010 -0.00006 0.00004 2.10419 A29 2.02878 -0.00000 0.00007 -0.00006 0.00001 2.02879 A30 1.92086 0.00001 -0.00015 0.00018 0.00003 1.92089 A31 1.93127 -0.00001 0.00002 -0.00004 -0.00002 1.93125 A32 1.92105 -0.00001 0.00005 -0.00007 -0.00002 1.92103 A33 1.90068 -0.00000 0.00002 -0.00002 -0.00000 1.90068 A34 1.89728 -0.00000 0.00004 -0.00002 0.00001 1.89730 A35 1.89204 0.00000 0.00003 -0.00003 -0.00000 1.89204 A36 1.98154 0.00001 -0.00002 0.00003 0.00001 1.98155 A37 2.10993 -0.00001 0.00007 -0.00005 0.00002 2.10995 A38 2.19142 0.00000 -0.00005 0.00002 -0.00003 2.19139 A39 2.08295 -0.00000 -0.00007 0.00007 0.00001 2.08296 A40 2.04141 -0.00000 0.00012 -0.00011 0.00001 2.04142 A41 2.15882 0.00001 -0.00005 0.00004 -0.00001 2.15881 A42 2.13418 0.00000 -0.00004 0.00004 0.00000 2.13418 A43 2.05259 0.00001 -0.00001 0.00004 0.00003 2.05261 A44 2.09639 -0.00001 0.00005 -0.00008 -0.00003 2.09636 A45 1.99955 0.00000 -0.00002 0.00002 0.00000 1.99955 A46 2.07466 0.00001 -0.00008 0.00010 0.00003 2.07469 A47 2.20896 -0.00001 0.00009 -0.00012 -0.00003 2.20893 A48 2.04941 -0.00000 0.00001 -0.00001 0.00000 2.04941 A49 2.11130 0.00000 0.00001 0.00001 0.00002 2.11132 A50 2.12247 0.00000 -0.00002 0.00000 -0.00002 2.12246 A51 2.06799 -0.00000 0.00000 -0.00001 -0.00001 2.06798 A52 2.12224 -0.00000 -0.00000 0.00000 -0.00000 2.12223 A53 2.09295 0.00000 0.00000 0.00001 0.00001 2.09297 A54 1.92878 0.00003 -0.00007 0.00011 0.00003 1.92881 A55 2.14417 -0.00003 0.00012 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0.00020 -0.00005 0.00014 -1.02758 D63 1.93919 -0.00000 -0.00035 -0.00009 -0.00044 1.93875 D64 -1.23005 -0.00000 -0.00038 -0.00000 -0.00038 -1.23044 D65 -2.16764 -0.00000 -0.00036 -0.00007 -0.00043 -2.16806 D66 0.94630 -0.00000 -0.00039 0.00002 -0.00037 0.94593 D67 -0.09935 0.00000 -0.00043 0.00003 -0.00040 -0.09975 D68 3.01459 0.00000 -0.00046 0.00012 -0.00034 3.01425 D69 0.00186 0.00000 0.00000 -0.00008 -0.00007 0.00178 D70 -3.13924 0.00000 -0.00001 -0.00003 -0.00004 -3.13927 D71 3.13599 0.00000 -0.00009 0.00002 -0.00007 3.13592 D72 -0.00511 0.00000 -0.00010 0.00007 -0.00003 -0.00514 D73 3.13849 0.00000 -0.00007 0.00011 0.00004 3.13853 D74 0.00583 0.00000 -0.00003 0.00007 0.00004 0.00587 D75 0.00415 0.00000 0.00002 0.00001 0.00004 0.00419 D76 -3.12851 0.00000 0.00006 -0.00003 0.00003 -3.12848 D77 -3.13886 -0.00000 0.00008 -0.00004 0.00004 -3.13882 D78 0.00291 -0.00000 0.00004 -0.00001 0.00003 0.00294 D79 0.00225 -0.00000 0.00009 -0.00009 -0.00000 0.00225 D80 -3.13917 -0.00000 0.00005 -0.00006 -0.00001 -3.13918 D81 -0.00047 -0.00000 0.00005 -0.00007 -0.00002 -0.00049 D82 -3.14138 0.00000 -0.00002 0.00003 0.00000 -3.14138 D83 3.13197 -0.00000 0.00002 -0.00003 -0.00001 3.13196 D84 -0.00894 0.00000 -0.00006 0.00007 0.00000 -0.00893 D85 0.00223 -0.00000 -0.00019 0.00016 -0.00002 0.00220 D86 -3.13354 -0.00000 -0.00025 0.00009 -0.00017 -3.13370 D87 3.13786 -0.00000 0.00008 -0.00005 0.00003 3.13790 D88 0.00210 -0.00000 0.00001 -0.00012 -0.00011 0.00199 D89 -3.03232 -0.00001 -0.00084 -0.00035 -0.00118 -3.03350 D90 0.11015 -0.00001 -0.00078 -0.00041 -0.00119 0.10896 D91 0.11546 -0.00001 -0.00111 -0.00013 -0.00124 0.11422 D92 -3.02526 -0.00001 -0.00106 -0.00019 -0.00125 -3.02651 D93 3.14152 -0.00000 0.00007 -0.00008 -0.00001 3.14151 D94 0.00181 0.00000 -0.00000 0.00003 0.00002 0.00184 D95 -0.00025 -0.00000 0.00011 -0.00012 -0.00001 -0.00025 D96 -3.13996 -0.00000 0.00004 -0.00001 0.00003 -3.13993 D97 3.14083 0.00000 -0.00014 0.00016 0.00002 3.14086 D98 -0.00266 0.00000 -0.00007 0.00005 -0.00002 -0.00267 D99 -0.00143 0.00000 -0.00006 0.00007 0.00001 -0.00143 D100 3.13826 -0.00000 0.00001 -0.00004 -0.00003 3.13823 D101 -3.13538 -0.00000 -0.00002 -0.00007 -0.00009 -3.13547 D102 0.01515 -0.00000 -0.00006 -0.00013 -0.00018 0.01496 D103 0.00534 -0.00000 -0.00007 -0.00001 -0.00008 0.00526 D104 -3.12731 -0.00000 -0.00011 -0.00007 -0.00018 -3.12749 D105 3.13629 0.00000 -0.00000 0.00008 0.00008 3.13637 D106 -0.00338 0.00000 0.00001 0.00007 0.00009 -0.00330 D107 -0.00446 0.00000 0.00005 0.00002 0.00007 -0.00439 D108 3.13906 0.00000 0.00007 0.00001 0.00008 3.13914 D109 -0.00258 0.00000 0.00004 0.00000 0.00005 -0.00254 D110 -3.14002 -0.00000 0.00000 -0.00002 -0.00002 -3.14004 D111 3.13021 0.00000 0.00008 0.00006 0.00014 3.13035 D112 -0.00723 0.00000 0.00004 0.00004 0.00008 -0.00715 D113 0.00083 -0.00000 -0.00000 -0.00002 -0.00003 0.00080 D114 -3.13960 -0.00000 -0.00001 -0.00000 -0.00002 -3.13961 D115 3.14046 -0.00000 -0.00002 -0.00001 -0.00004 3.14043 D116 0.00004 -0.00000 -0.00003 0.00000 -0.00002 0.00002 D117 -0.00114 -0.00000 0.00001 -0.00001 0.00000 -0.00114 D118 -3.14098 -0.00000 -0.00002 -0.00002 -0.00004 -3.14102 D119 3.13632 0.00000 0.00005 0.00001 0.00006 3.13638 D120 -0.00352 -0.00000 0.00002 0.00000 0.00002 -0.00349 D121 0.00202 0.00000 -0.00003 0.00001 -0.00001 0.00200 D122 -3.14133 0.00000 0.00000 0.00003 0.00003 -3.14131 D123 -3.14074 0.00000 -0.00002 -0.00000 -0.00002 -3.14076 D124 -0.00091 0.00000 0.00001 0.00001 0.00002 -0.00089 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.006051 0.000006 NO RMS Displacement 0.001127 0.000004 NO Predicted change in Energy=-1.307840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741305 -1.734498 2.574141 2 9 0 -3.567645 -1.080668 1.756378 3 9 0 -7.014987 -1.102925 -1.407291 4 8 0 -0.869304 0.254631 -1.276435 5 7 0 -2.101536 2.040129 0.700545 6 7 0 1.542201 -1.030096 0.243942 7 7 0 -1.792429 2.732995 -0.417147 8 7 0 -3.458915 3.759436 0.704113 9 7 0 8.625777 0.996801 -1.659127 10 6 0 -1.553997 -0.222854 -0.147940 11 6 0 -0.890845 -1.577534 0.260086 12 6 0 -1.412790 0.801987 1.002417 13 6 0 -3.035187 -0.462388 -0.472108 14 6 0 -0.803526 -2.531365 -0.934415 15 6 0 0.471318 -1.400222 0.875624 16 6 0 -3.968163 -0.876584 0.479223 17 6 0 -3.516936 -0.278268 -1.770334 18 6 0 2.643033 -0.980582 1.069207 19 6 0 -5.306054 -1.098279 0.197541 20 6 0 -4.851130 -0.488500 -2.104626 21 6 0 -3.097510 2.664277 1.351154 22 6 0 2.394616 -1.329954 2.374142 23 6 0 -5.726104 -0.895260 -1.109059 24 6 0 3.935892 -0.567150 0.504123 25 6 0 -2.636563 3.752029 -0.370068 26 6 0 5.121406 -0.616166 1.252455 27 6 0 3.992595 -0.108608 -0.820159 28 6 0 6.327071 -0.214714 0.701468 29 6 0 5.193990 0.294509 -1.381505 30 6 0 6.371489 0.245312 -0.622851 31 6 0 7.614068 0.659836 -1.195220 32 1 0 -1.539061 -2.019180 1.023804 33 1 0 -0.350913 1.021003 1.141690 34 1 0 -1.825756 0.413909 1.933593 35 1 0 -0.141783 -2.117229 -1.696287 36 1 0 -1.791858 -2.691490 -1.372946 37 1 0 -0.407276 -3.498507 -0.613958 38 1 0 -1.043552 1.214060 -1.337613 39 1 0 -2.808121 0.031434 -2.530038 40 1 0 -5.993277 -1.417640 0.971749 41 1 0 -5.213070 -0.342415 -3.116039 42 1 0 -3.515231 2.294658 2.277413 43 1 0 3.077333 -1.366009 3.210907 44 1 0 -2.649488 4.513185 -1.137982 45 1 0 5.109180 -0.978981 2.275190 46 1 0 3.075862 -0.073403 -1.398248 47 1 0 7.239085 -0.257503 1.287395 48 1 0 5.228383 0.649598 -2.406128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434329 0.000000 3 F 8.741324 4.679045 0.000000 4 O 4.623595 4.273409 6.295197 0.000000 5 N 5.083298 3.606055 6.201915 2.935107 0.000000 6 N 2.562703 5.329217 8.715351 3.126888 4.786606 7 N 5.943577 4.734937 6.555134 2.780796 1.350868 8 N 7.163948 4.954361 6.383277 4.786681 2.190549 9 N 9.356572 12.832033 15.783084 9.531727 11.033215 10 C 3.868230 2.901216 5.672998 1.403673 2.478067 11 C 2.836089 3.106610 6.364787 2.391274 3.840217 12 C 3.680244 2.959096 6.389053 2.405856 1.448618 13 C 5.015953 2.373169 4.138074 2.419114 2.917089 14 C 3.915541 4.121315 6.391111 2.807682 5.025582 15 C 1.752026 4.146210 7.832295 3.027732 4.299563 16 C 5.225303 1.353953 3.590724 3.736966 3.469941 17 C 6.255213 3.617197 3.612232 2.745519 3.671997 18 C 2.539642 6.249379 9.971226 4.400488 5.636625 19 C 6.528671 2.335026 2.344346 4.867003 4.513485 20 C 7.397209 4.111611 2.355009 4.134379 4.671532 21 C 5.965016 3.796031 6.094871 4.204227 1.343435 22 C 1.713795 5.999361 10.143540 5.146921 5.862915 23 C 7.489837 3.592221 1.339136 4.993874 5.002866 24 C 3.981590 7.624625 11.129344 5.189954 6.579288 25 C 7.083808 5.361310 6.619441 4.022002 2.088795 26 C 4.709862 8.716037 12.433954 6.560653 7.715659 27 C 4.973498 8.046159 11.067983 4.896753 6.638377 28 C 6.084195 9.988399 13.536849 7.477981 8.725007 29 C 6.292091 9.407639 12.288718 6.064335 7.785039 30 C 6.770478 10.305597 13.477048 7.270236 8.761558 31 C 8.196083 11.694955 14.736401 8.493431 9.994603 32 H 2.772122 2.352152 6.060982 3.303013 4.110823 33 H 3.292058 3.891301 7.444344 2.589090 2.073139 34 H 3.408189 2.302030 6.355344 3.353275 2.059382 35 H 4.377544 4.973116 6.953651 2.516204 5.183537 36 H 4.786674 3.942186 5.459468 3.088697 5.175276 37 H 3.820333 4.631670 7.073191 3.839062 5.939270 38 H 5.213591 4.605388 6.405568 0.977041 2.440452 39 H 6.462939 4.492996 4.499450 2.319558 3.869210 40 H 6.929838 2.571553 2.608212 5.840028 5.213000 41 H 8.352881 5.195468 2.597133 4.754883 5.470326 42 H 5.868581 3.415707 6.113012 4.877754 2.133033 43 H 2.449139 6.808289 11.101886 6.191822 6.687629 44 H 8.019406 6.364867 7.118343 4.617739 3.129926 45 H 4.442805 8.692917 12.671679 7.062444 7.974269 46 H 4.897885 7.423102 10.143236 3.960654 5.973057 47 H 6.786632 10.848177 14.531160 8.519476 9.636945 48 H 7.114835 9.883845 12.408429 6.214015 8.081628 6 7 8 9 10 6 N 0.000000 7 N 5.071258 0.000000 8 N 6.939924 2.255655 0.000000 9 N 7.609666 10.634655 12.619700 0.000000 10 C 3.223609 2.977644 4.495925 10.363350 0.000000 11 C 2.493925 4.455577 5.939309 10.043737 1.562503 12 C 3.558621 2.426536 3.608617 10.387231 1.547113 13 C 4.667709 3.428986 4.403049 11.811703 1.535053 14 C 3.024032 5.381355 7.022111 10.093806 2.551661 15 C 1.297231 4.886644 6.488313 8.869379 2.556517 16 C 5.517522 4.308870 4.669325 12.910826 2.578546 17 C 5.497037 3.724613 4.735959 12.209981 2.547226 18 C 1.376715 5.972707 7.735298 6.866373 4.435161 19 C 6.848751 5.234697 5.221679 14.210294 3.868289 20 C 6.832553 4.751976 5.279417 13.565825 3.843212 21 C 6.033344 2.198828 1.322365 12.217926 3.600728 22 C 2.313931 6.467627 7.934400 7.778715 4.814365 23 C 7.394393 5.395996 5.485794 14.486509 4.333862 24 C 2.451891 6.674831 8.569861 5.396352 5.539188 25 C 6.380266 1.324087 1.352842 11.665901 4.125649 26 C 3.741543 7.861651 9.647200 4.833176 6.832042 27 C 2.825930 6.457835 8.532888 4.836545 5.588346 28 C 4.875362 8.710142 10.562168 3.510587 7.926714 29 C 4.210964 7.462322 9.551350 3.513893 6.879293 30 C 5.069518 8.537004 10.523627 2.592377 7.953492 31 C 6.464876 9.663621 11.654438 1.162889 9.269808 32 H 3.328761 4.972293 6.097577 10.937010 2.144760 33 H 2.932038 2.727427 4.165352 9.403517 2.158179 34 H 4.035246 3.302310 3.920635 11.067156 2.193650 35 H 2.789650 5.280673 7.162435 9.304228 2.824957 36 H 4.060850 5.508048 6.979090 11.054976 2.766113 37 H 3.260292 6.386627 7.982954 10.143778 3.501721 38 H 3.771429 1.927495 4.059749 9.677112 1.934062 39 H 5.267553 3.576922 4.978079 11.507581 2.704049 40 H 7.580457 6.066624 5.770333 15.048846 4.731642 41 H 7.576019 5.333193 5.873313 13.979620 4.713038 42 H 6.384874 3.228132 2.150353 12.829062 4.008322 43 H 3.357432 7.326608 8.676216 7.751473 5.834198 44 H 7.085756 2.103147 2.148633 11.822357 4.960882 45 H 4.105109 8.286112 9.916306 5.634626 7.130303 46 H 2.442164 5.704269 7.862181 5.658175 4.798041 47 H 5.842960 9.665236 11.442168 3.489726 8.909527 48 H 4.840680 7.588702 9.737240 3.495832 7.201476 11 12 13 14 15 11 C 0.000000 12 C 2.546685 0.000000 13 C 2.525443 2.530818 0.000000 14 C 1.531094 3.903044 3.078100 0.000000 15 C 1.505262 2.900976 3.871884 2.486152 0.000000 16 C 3.163739 3.101817 1.395362 3.840781 4.487797 17 C 3.564695 3.644520 1.396915 3.624610 4.915897 18 C 3.674142 4.430768 5.906467 4.277639 2.220342 19 C 4.441584 4.406398 2.451453 4.858787 5.824859 20 C 4.739380 4.810536 2.442017 4.682498 6.167786 21 C 4.904362 2.535355 3.619973 6.122163 5.429808 22 C 3.914688 4.574182 6.191653 4.755843 2.439174 23 C 5.071468 5.093492 2.798950 5.190290 6.527020 24 C 4.937390 5.543576 7.039883 5.328190 3.582638 25 C 5.643480 3.476216 4.234457 6.569593 6.144620 26 C 6.168969 6.690993 8.338331 6.599636 4.730757 27 C 5.212740 5.776604 7.045283 5.374531 4.116229 28 C 7.358696 7.812150 9.438777 7.673878 5.977090 29 C 6.574541 7.042028 8.313799 6.644972 5.501852 30 C 7.539485 7.971598 9.434464 7.699860 6.305968 31 C 8.913881 9.291607 10.732609 9.005979 7.716937 32 H 1.094760 2.824072 2.626737 2.153593 2.108717 33 H 2.796632 1.093136 3.465562 4.139371 2.570834 34 H 2.764150 1.090062 2.831610 4.236160 3.112381 35 H 2.163276 4.173761 3.550901 1.090808 2.739475 36 H 2.172445 4.241512 2.706708 1.093046 3.441716 37 H 2.165162 4.702975 4.017966 1.093193 2.719115 38 H 3.220087 2.404554 2.743390 3.774704 3.745360 39 H 3.748269 3.875427 2.128496 3.623859 4.939928 40 H 5.154304 5.090044 3.427467 5.639801 6.465333 41 H 5.621866 5.719569 3.427527 5.384706 7.025994 42 H 5.094201 2.876446 3.923215 6.399975 5.613351 43 H 4.949598 5.453333 7.193332 5.796793 3.499433 44 H 6.491863 4.459116 5.034728 7.285239 6.983009 45 H 6.357610 6.879527 8.610763 6.904459 4.862715 46 H 4.554915 5.165026 6.193058 4.615883 3.703323 47 H 8.300217 8.721162 10.425857 8.648149 6.875902 48 H 7.036602 7.466363 8.559412 6.976274 6.131993 16 17 18 19 20 16 C 0.000000 17 C 2.371096 0.000000 18 C 6.638284 6.819197 0.000000 19 C 1.385079 2.783144 7.997601 0.000000 20 C 2.757991 1.391411 8.153394 2.424614 0.000000 21 C 3.749133 4.310241 6.805757 4.512794 4.995758 22 C 6.654414 7.295832 1.373545 8.005722 8.559687 23 C 2.369250 2.387130 8.648385 1.387394 1.386429 24 C 7.910149 7.797516 1.470283 9.262270 9.166434 25 C 4.890655 4.356500 7.234863 5.565415 5.088721 26 C 9.126115 9.158186 2.511715 10.491767 10.523201 27 C 8.102583 7.571305 2.480194 9.406382 8.944588 28 C 10.318882 10.149794 3.780731 11.677509 11.528283 29 C 9.422252 8.738392 3.760217 10.709069 10.101507 30 C 10.458567 9.968540 4.274022 11.783177 11.343779 31 C 11.803068 11.185259 5.703489 13.113363 12.550970 32 H 2.739093 3.840569 4.309368 3.964972 4.806231 33 H 4.138140 4.493516 3.602126 5.471397 5.750576 34 H 2.893177 4.130166 4.760445 4.172896 5.125860 35 H 4.573099 3.844335 4.085967 5.594152 4.999745 36 H 3.385368 2.992900 5.344116 4.165852 3.840269 37 H 4.555156 4.623541 4.298532 5.515219 5.570464 38 H 4.028031 2.920945 4.919364 5.086504 4.240834 39 H 3.350500 1.084197 6.610130 3.867247 2.150627 40 H 2.153232 3.866453 8.647911 1.083359 3.410555 41 H 3.842010 2.166081 8.924230 3.399968 1.084112 42 H 3.673610 4.796271 7.078924 4.364051 5.360305 43 H 7.572361 8.335486 2.219020 8.912532 9.585689 44 H 5.779608 4.910230 7.941281 6.350550 5.549638 45 H 9.253872 9.553384 2.745229 10.621109 10.891793 46 H 7.334051 6.606467 2.664329 8.593802 7.969221 47 H 11.253391 11.182223 4.657697 12.620427 12.559159 48 H 9.758635 8.817356 4.628119 10.991293 10.148042 21 22 23 24 25 21 C 0.000000 22 C 6.867593 0.000000 23 C 5.062851 8.846906 0.000000 24 C 7.786420 2.540546 9.801234 0.000000 25 C 2.087650 7.659634 5.629269 7.913070 0.000000 26 C 8.849951 3.033654 11.105094 1.402799 9.049850 27 C 7.916634 3.774756 9.754762 1.402569 7.684584 28 C 9.875901 4.416537 12.207382 2.425055 9.860526 29 C 9.046115 4.957848 10.988095 2.425049 8.619455 30 C 9.970458 5.222925 12.160964 2.803979 9.669848 31 C 11.191055 6.628897 13.430783 4.233466 10.738620 32 H 4.946786 4.215716 4.831524 5.688020 6.037734 33 H 3.207494 3.818883 6.134380 4.615780 3.868864 34 H 2.649670 4.587666 5.117066 6.016847 4.136098 35 H 6.394218 4.860197 5.746537 4.885897 6.513906 36 H 6.148958 5.781091 4.332940 6.390879 6.575577 37 H 7.005636 4.634864 5.942386 5.357805 7.589432 38 H 3.681215 5.663050 5.140794 5.599961 3.148827 39 H 4.698858 7.278244 3.375288 7.419309 4.305546 40 H 5.019110 8.504772 2.161950 9.976493 6.308208 41 H 5.785465 9.433674 2.144017 9.841727 5.562663 42 H 1.081233 6.933503 5.150897 8.176413 3.147244 43 H 7.604641 1.080545 9.817546 2.949912 8.465595 44 H 3.132887 8.480582 6.222354 8.477827 1.081304 45 H 9.026458 2.738947 11.351808 2.163998 9.453908 46 H 7.291408 4.034098 8.844981 2.145333 6.951466 47 H 10.741791 5.079374 13.200221 3.408882 10.786656 48 H 9.353962 5.899140 11.138661 3.408896 8.696436 26 27 28 29 30 26 C 0.000000 27 C 2.414034 0.000000 28 C 1.385056 2.788618 0.000000 29 C 2.787892 1.385988 2.425275 0.000000 30 C 2.412804 2.413157 1.402647 1.401599 0.000000 31 C 3.719228 3.721054 2.453288 2.454576 1.429489 32 H 6.810473 6.135935 8.076883 7.514828 8.391436 33 H 5.713044 4.898055 6.805606 6.135166 6.993282 34 H 7.056065 6.458280 8.269334 7.764082 8.588286 35 H 6.216866 4.679235 7.156457 5.863962 7.011175 36 H 7.680685 6.358989 8.738114 7.597259 8.707909 37 H 6.508280 5.558129 7.606910 6.808105 7.743896 38 H 6.932884 5.232589 7.779803 6.305112 7.512136 39 H 8.809315 7.013774 9.693037 8.088394 9.378078 40 H 11.147077 10.229474 12.381885 11.559594 12.577583 41 H 11.223193 9.490521 12.155843 10.569824 11.864376 42 H 9.171419 8.469834 10.278689 9.656024 10.505169 43 H 2.928486 4.320678 4.264219 5.322387 5.305235 44 H 9.613075 8.098102 10.310927 8.909359 9.992903 45 H 1.085251 3.403748 2.131657 3.873033 3.389831 46 H 3.391912 1.084354 3.872872 2.149908 3.400584 47 H 2.148121 3.873455 1.084855 3.407368 2.157449 48 H 3.872833 2.148801 3.407537 1.084954 2.156436 31 32 33 34 35 31 C 0.000000 32 H 9.791882 0.000000 33 H 8.308581 3.266237 0.000000 34 H 9.947875 2.613394 1.780684 0.000000 35 H 8.253265 3.059558 4.236314 4.734813 0.000000 36 H 9.986712 2.502063 4.709811 4.536281 1.776815 37 H 9.053819 2.480244 4.848861 4.879456 1.774783 38 H 8.676510 4.034310 2.581465 3.457292 3.469773 39 H 10.526093 4.294802 4.527550 4.586429 3.524379 40 H 13.934543 4.494953 6.149157 4.652735 6.468989 41 H 13.008824 5.783440 6.605129 6.127373 5.557302 42 H 11.772557 4.907747 3.595131 2.551422 6.828996 43 H 6.640780 5.149868 4.661798 5.370281 5.916722 44 H 10.963218 6.969803 4.761899 5.188176 7.110744 45 H 4.583004 6.844494 5.924304 7.081679 6.681381 46 H 4.601540 5.563264 4.403613 5.946806 3.823519 47 H 2.673107 8.957055 7.698304 9.112612 8.175460 48 H 2.675424 8.042706 6.622198 8.285506 6.082589 36 37 38 39 40 36 H 0.000000 37 H 1.773248 0.000000 38 H 3.976749 4.810075 0.000000 39 H 3.128253 4.679306 2.436018 0.000000 40 H 4.977169 6.168296 6.062902 4.950510 0.000000 41 H 4.501246 6.270325 4.792734 2.503386 4.298238 42 H 6.415357 7.181934 4.510577 5.360390 4.650444 43 H 6.817451 5.596395 6.657889 8.339656 9.343043 44 H 7.259344 8.336026 3.674657 4.695645 7.127874 45 H 7.991615 6.717625 7.464442 9.316373 11.187312 46 H 5.527180 4.947596 4.316342 5.992762 9.469591 47 H 9.724178 8.519747 8.812391 10.751866 13.286871 48 H 7.843094 7.223525 6.387293 8.061196 11.899966 41 42 43 44 45 41 H 0.000000 42 H 6.239082 0.000000 43 H 10.478968 7.598275 0.000000 44 H 5.836225 4.163688 9.288392 0.000000 45 H 11.662736 9.224813 2.270190 10.100028 0.000000 46 H 8.469331 7.909532 4.786977 7.340583 4.295184 47 H 13.208088 11.097250 4.716870 11.243922 2.456168 48 H 10.512469 10.054480 6.343562 8.865458 4.957945 46 47 48 46 H 0.000000 47 H 4.957721 0.000000 48 H 2.484331 4.302078 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741084 0.0627406 0.0596680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0662768714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000005 -0.000018 0.000035 Rot= 1.000000 -0.000017 0.000002 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3440 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2580 208. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887620 A.U. after 7 cycles NFock= 7 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 0.000017163 -0.000006769 0.000031680 2 9 -0.000001538 0.000001098 -0.000003237 3 9 -0.000004327 -0.000001086 -0.000004530 4 8 -0.000017194 -0.000010877 -0.000002900 5 7 0.000006693 -0.000008985 -0.000015336 6 7 -0.000000546 0.000003419 -0.000025399 7 7 -0.000010504 -0.000009048 0.000016067 8 7 -0.000026512 0.000035311 0.000014882 9 7 0.000009920 0.000023103 -0.000026176 10 6 0.000011513 0.000008890 -0.000022480 11 6 -0.000003429 -0.000009883 0.000019965 12 6 0.000002573 -0.000008495 0.000015707 13 6 0.000005076 -0.000006051 0.000038331 14 6 0.000001937 0.000015186 0.000011769 15 6 -0.000002979 0.000008532 -0.000030533 16 6 0.000012078 0.000008130 -0.000016943 17 6 -0.000007991 -0.000001498 -0.000009169 18 6 0.000015421 0.000002851 0.000005824 19 6 -0.000006402 -0.000003657 -0.000002157 20 6 0.000017241 0.000008484 -0.000009070 21 6 -0.000000358 0.000006470 -0.000007562 22 6 -0.000019022 -0.000005615 -0.000008155 23 6 -0.000003163 -0.000003338 0.000018385 24 6 -0.000018827 0.000003998 -0.000004716 25 6 0.000011096 -0.000012324 -0.000000217 26 6 -0.000011410 -0.000009227 0.000015363 27 6 0.000001559 -0.000009600 0.000009610 28 6 0.000039204 0.000009523 -0.000004320 29 6 -0.000005560 0.000008887 -0.000020594 30 6 -0.000014485 0.000011345 -0.000009402 31 6 -0.000005303 -0.000039931 0.000050229 32 1 -0.000002571 0.000002651 -0.000009414 33 1 -0.000002096 -0.000002059 0.000005515 34 1 0.000004521 -0.000001615 -0.000001058 35 1 0.000001307 -0.000003865 -0.000007636 36 1 0.000001042 0.000001302 0.000000869 37 1 0.000001720 0.000001886 0.000000344 38 1 0.000009318 0.000001450 -0.000000371 39 1 -0.000005511 -0.000001364 -0.000004158 40 1 0.000000375 -0.000000280 0.000000404 41 1 0.000000446 0.000000997 -0.000000692 42 1 0.000006291 -0.000009035 -0.000007361 43 1 -0.000005873 -0.000004107 0.000001146 44 1 0.000000183 -0.000001438 0.000004136 45 1 0.000003489 0.000005788 -0.000010284 46 1 0.000002196 0.000002035 -0.000000413 47 1 -0.000005335 -0.000000210 -0.000001863 48 1 -0.000001428 -0.000000977 0.000005918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050229 RMS 0.000012509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049757 RMS 0.000007413 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= -8.36D-08 DEPred=-1.31D-07 R= 6.39D-01 Trust test= 6.39D-01 RLast= 5.40D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00155 0.00352 0.00455 0.00698 0.00735 Eigenvalues --- 0.00967 0.01157 0.01261 0.01477 0.01617 Eigenvalues --- 0.01688 0.01711 0.01787 0.01843 0.01969 Eigenvalues --- 0.02060 0.02064 0.02128 0.02135 0.02157 Eigenvalues --- 0.02169 0.02171 0.02172 0.02182 0.02203 Eigenvalues --- 0.02208 0.02226 0.02235 0.02261 0.02264 Eigenvalues --- 0.02273 0.02372 0.02453 0.02496 0.02525 Eigenvalues --- 0.02550 0.02836 0.03859 0.04502 0.04912 Eigenvalues --- 0.04940 0.05361 0.05622 0.05694 0.05856 Eigenvalues --- 0.05865 0.06656 0.08070 0.09354 0.12822 Eigenvalues --- 0.14610 0.15975 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16021 0.16060 0.16114 0.16416 0.17002 Eigenvalues --- 0.17864 0.18834 0.19883 0.21946 0.22306 Eigenvalues --- 0.22629 0.23144 0.23361 0.23690 0.24138 Eigenvalues --- 0.24314 0.24681 0.24934 0.24966 0.24997 Eigenvalues --- 0.25012 0.25111 0.25232 0.25574 0.26177 Eigenvalues --- 0.26882 0.27549 0.28859 0.29357 0.29840 Eigenvalues --- 0.31431 0.32651 0.33505 0.34050 0.34429 Eigenvalues --- 0.34451 0.34488 0.34571 0.34772 0.35081 Eigenvalues --- 0.35371 0.35399 0.35462 0.35478 0.35495 Eigenvalues --- 0.35511 0.35606 0.35810 0.35866 0.35964 Eigenvalues --- 0.36223 0.41085 0.41499 0.41600 0.42267 Eigenvalues --- 0.42842 0.43194 0.44873 0.45529 0.46032 Eigenvalues --- 0.46602 0.46812 0.47383 0.47488 0.47517 Eigenvalues --- 0.48014 0.48070 0.48811 0.49274 0.52630 Eigenvalues --- 0.52927 0.53402 0.55294 0.56331 0.60332 Eigenvalues --- 0.62590 0.65082 1.26319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.45429451D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65662 0.56946 0.06902 -0.18224 -0.06102 RFO-DIIS coefs: -0.00749 -0.01120 -0.01441 -0.01874 Iteration 1 RMS(Cart)= 0.00044450 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31085 0.00002 -0.00006 0.00009 0.00003 3.31088 R2 3.23860 -0.00002 0.00005 -0.00008 -0.00003 3.23857 R3 2.55860 -0.00000 0.00000 -0.00001 -0.00001 2.55859 R4 2.53060 0.00001 -0.00001 0.00002 0.00001 2.53061 R5 2.65256 -0.00000 0.00002 -0.00002 0.00000 2.65256 R6 1.84634 -0.00000 0.00000 0.00000 0.00001 1.84635 R7 2.55277 -0.00002 0.00005 -0.00007 -0.00003 2.55274 R8 2.73749 0.00001 -0.00000 0.00003 0.00003 2.73752 R9 2.53872 0.00001 -0.00002 0.00003 0.00001 2.53873 R10 2.45141 0.00001 -0.00002 0.00004 0.00002 2.45143 R11 2.60161 0.00001 -0.00003 0.00005 0.00001 2.60163 R12 2.50216 0.00000 -0.00000 0.00000 0.00000 2.50216 R13 2.49891 0.00002 -0.00000 0.00002 0.00001 2.49892 R14 2.55650 0.00001 -0.00003 0.00004 0.00001 2.55651 R15 2.19754 0.00003 -0.00002 0.00003 0.00001 2.19755 R16 2.95270 -0.00001 0.00003 -0.00005 -0.00002 2.95269 R17 2.92362 0.00001 -0.00005 0.00008 0.00003 2.92365 R18 2.90083 -0.00001 -0.00003 0.00003 0.00000 2.90083 R19 2.89335 -0.00001 0.00001 -0.00003 -0.00002 2.89333 R20 2.84453 -0.00001 0.00002 -0.00003 -0.00001 2.84452 R21 2.06880 -0.00001 0.00003 -0.00005 -0.00001 2.06878 R22 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R23 2.05992 -0.00000 0.00003 -0.00003 -0.00001 2.05991 R24 2.63685 -0.00002 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63979 0.00001 -0.00004 0.00005 0.00002 2.63980 R26 2.06133 0.00000 -0.00002 0.00002 0.00001 2.06134 R27 2.06556 -0.00000 0.00001 -0.00002 -0.00001 2.06555 R28 2.06584 -0.00000 0.00001 -0.00001 -0.00000 2.06583 R29 2.61742 0.00001 -0.00000 0.00000 -0.00000 2.61742 R30 2.62939 -0.00001 0.00002 -0.00003 -0.00001 2.62938 R31 2.04884 -0.00000 0.00000 -0.00001 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77843 -0.00001 0.00001 -0.00001 -0.00000 2.77843 R34 2.62179 -0.00000 0.00000 0.00000 0.00000 2.62180 R35 2.04725 0.00000 -0.00001 0.00001 0.00000 2.04726 R36 2.61997 0.00001 -0.00002 0.00003 0.00001 2.61998 R37 2.04867 0.00000 -0.00001 0.00001 0.00000 2.04868 R38 2.04323 -0.00001 0.00002 -0.00004 -0.00001 2.04322 R39 2.04193 -0.00000 -0.00000 0.00000 -0.00000 2.04193 R40 2.65091 0.00001 -0.00003 0.00005 0.00002 2.65093 R41 2.65047 -0.00001 -0.00003 0.00004 0.00001 2.65048 R42 2.04337 -0.00000 0.00001 -0.00002 -0.00001 2.04336 R43 2.61738 0.00002 -0.00001 0.00002 0.00001 2.61739 R44 2.05083 -0.00001 0.00002 -0.00004 -0.00002 2.05081 R45 2.61914 0.00000 0.00001 -0.00002 -0.00001 2.61913 R46 2.04913 -0.00000 0.00001 -0.00002 -0.00001 2.04912 R47 2.65062 -0.00001 -0.00002 0.00002 0.00001 2.65062 R48 2.05008 -0.00001 0.00001 -0.00001 -0.00001 2.05007 R49 2.64864 0.00001 -0.00003 0.00004 0.00001 2.64865 R50 2.05027 -0.00001 0.00001 -0.00001 -0.00000 2.05026 R51 2.70134 -0.00001 0.00004 -0.00006 -0.00002 2.70132 A1 1.56128 -0.00001 0.00002 -0.00004 -0.00001 1.56127 A2 1.87275 0.00001 0.00003 -0.00005 -0.00003 1.87272 A3 2.09671 0.00001 0.00003 0.00002 0.00005 2.09676 A4 1.90926 -0.00001 -0.00001 -0.00001 -0.00002 1.90924 A5 2.27661 0.00000 -0.00002 0.00000 -0.00002 2.27659 A6 1.95892 -0.00002 0.00005 -0.00008 -0.00003 1.95889 A7 1.79204 0.00001 0.00008 -0.00008 -0.00000 1.79204 A8 1.79041 -0.00003 0.00014 -0.00020 -0.00006 1.79035 A9 1.87323 -0.00000 0.00005 -0.00008 -0.00003 1.87320 A10 1.90491 0.00002 -0.00007 0.00016 0.00009 1.90499 A11 1.93261 -0.00000 0.00004 -0.00003 0.00001 1.93263 A12 1.91921 -0.00001 0.00008 -0.00013 -0.00006 1.91915 A13 1.90644 0.00001 -0.00002 0.00001 -0.00002 1.90643 A14 1.92672 -0.00000 -0.00006 0.00007 0.00000 1.92672 A15 1.93970 0.00000 -0.00002 0.00003 0.00001 1.93971 A16 1.97004 -0.00000 0.00003 -0.00004 -0.00001 1.97003 A17 1.85525 -0.00000 0.00004 -0.00006 -0.00002 1.85523 A18 1.91857 -0.00000 0.00002 -0.00003 -0.00001 1.91855 A19 1.90361 -0.00000 -0.00001 0.00002 0.00001 1.90361 A20 1.87347 0.00001 -0.00005 0.00008 0.00003 1.87349 A21 1.94748 0.00001 -0.00005 0.00009 0.00005 1.94752 A22 1.89353 -0.00000 0.00004 -0.00001 0.00003 1.89356 A23 1.87777 -0.00000 -0.00000 -0.00004 -0.00004 1.87773 A24 1.89243 0.00000 -0.00003 0.00006 0.00002 1.89245 A25 1.94417 -0.00000 -0.00000 -0.00003 -0.00003 1.94414 A26 1.90764 -0.00000 0.00005 -0.00008 -0.00003 1.90761 A27 2.15018 0.00001 -0.00007 0.00007 0.00001 2.15019 A28 2.10419 -0.00000 0.00004 -0.00004 0.00000 2.10419 A29 2.02879 -0.00000 0.00003 -0.00004 -0.00001 2.02879 A30 1.92089 0.00001 -0.00009 0.00014 0.00005 1.92094 A31 1.93125 -0.00000 0.00002 -0.00004 -0.00002 1.93123 A32 1.92103 -0.00000 0.00003 -0.00005 -0.00002 1.92101 A33 1.90068 -0.00000 0.00001 -0.00002 -0.00000 1.90068 A34 1.89730 -0.00000 0.00002 -0.00002 -0.00001 1.89729 A35 1.89204 0.00000 0.00001 -0.00001 -0.00000 1.89204 A36 1.98155 0.00001 -0.00003 0.00004 0.00002 1.98157 A37 2.10995 -0.00002 0.00005 -0.00007 -0.00002 2.10993 A38 2.19139 0.00001 -0.00002 0.00003 0.00001 2.19140 A39 2.08296 -0.00000 -0.00002 0.00002 0.00000 2.08296 A40 2.04142 -0.00000 0.00005 -0.00006 -0.00001 2.04141 A41 2.15881 0.00001 -0.00002 0.00003 0.00001 2.15881 A42 2.13418 0.00000 -0.00002 0.00002 0.00001 2.13419 A43 2.05261 0.00001 -0.00002 0.00005 0.00003 2.05264 A44 2.09636 -0.00001 0.00004 -0.00007 -0.00003 2.09633 A45 1.99955 0.00000 -0.00001 0.00002 0.00000 1.99956 A46 2.07469 0.00000 -0.00003 0.00005 0.00001 2.07471 A47 2.20893 -0.00000 0.00005 -0.00007 -0.00002 2.20891 A48 2.04941 -0.00000 0.00001 -0.00001 -0.00000 2.04941 A49 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12246 0.00000 -0.00001 0.00001 -0.00000 2.12246 A51 2.06798 -0.00000 0.00001 -0.00001 -0.00000 2.06798 A52 2.12223 -0.00000 0.00000 -0.00001 -0.00000 2.12223 A53 2.09297 0.00000 -0.00001 0.00002 0.00001 2.09298 A54 1.92881 0.00002 -0.00007 0.00012 0.00004 1.92886 A55 2.14417 -0.00002 0.00007 -0.00012 -0.00005 2.14412 A56 2.21018 0.00000 -0.00000 0.00000 0.00000 2.21018 A57 1.92345 0.00001 -0.00003 0.00005 0.00002 1.92347 A58 2.10747 -0.00001 0.00003 -0.00007 -0.00003 2.10744 A59 2.25225 -0.00000 -0.00000 0.00001 0.00001 2.25227 A60 2.06968 0.00001 -0.00001 0.00001 0.00000 2.06968 A61 2.08632 -0.00000 0.00002 -0.00002 -0.00001 2.08632 A62 2.12718 -0.00000 -0.00000 0.00001 0.00000 2.12718 A63 2.12736 0.00000 0.00005 -0.00006 -0.00001 2.12735 A64 2.08330 0.00000 -0.00003 0.00004 0.00001 2.08332 A65 2.07252 -0.00000 -0.00001 0.00001 0.00000 2.07252 A66 2.00421 0.00001 -0.00013 0.00017 0.00004 2.00425 A67 2.12248 -0.00001 0.00007 -0.00010 -0.00003 2.12245 A68 2.15648 -0.00001 0.00006 -0.00007 -0.00001 2.15647 A69 2.10983 0.00000 0.00001 -0.00000 0.00000 2.10983 A70 2.10005 0.00000 -0.00002 0.00003 0.00002 2.10007 A71 2.07327 -0.00000 0.00001 -0.00003 -0.00002 2.07325 A72 2.10894 0.00000 -0.00001 0.00002 0.00001 2.10895 A73 2.07122 -0.00000 -0.00003 0.00004 0.00001 2.07123 A74 2.10303 -0.00000 0.00005 -0.00006 -0.00002 2.10301 A75 2.09234 -0.00001 0.00004 -0.00006 -0.00002 2.09232 A76 2.10077 0.00000 0.00002 -0.00002 -0.00000 2.10076 A77 2.09007 0.00001 -0.00005 0.00008 0.00002 2.09010 A78 2.09299 -0.00001 0.00005 -0.00007 -0.00002 2.09297 A79 2.10037 0.00000 -0.00000 0.00000 -0.00000 2.10037 A80 2.08982 0.00000 -0.00004 0.00007 0.00002 2.08985 A81 2.08974 0.00001 -0.00006 0.00010 0.00003 2.08977 A82 2.09517 -0.00002 0.00002 -0.00006 -0.00003 2.09514 A83 2.09828 0.00001 0.00004 -0.00004 -0.00000 2.09827 A84 3.13993 0.00005 0.00039 0.00052 0.00091 3.14084 A85 3.14141 -0.00002 -0.00028 0.00004 -0.00024 3.14117 D1 0.00643 0.00000 0.00004 -0.00002 0.00002 0.00645 D2 3.12354 0.00000 -0.00002 0.00002 0.00001 3.12355 D3 -0.00461 -0.00000 0.00001 -0.00002 -0.00001 -0.00461 D4 3.13184 0.00000 0.00004 0.00000 0.00005 3.13189 D5 -2.78735 0.00001 -0.00043 0.00015 -0.00028 -2.78763 D6 -0.70804 0.00000 -0.00035 0.00003 -0.00032 -0.70835 D7 1.41637 0.00000 -0.00045 0.00020 -0.00025 1.41612 D8 3.10885 0.00000 0.00009 0.00020 0.00029 3.10914 D9 0.00073 0.00000 0.00004 -0.00003 0.00000 0.00074 D10 -0.99306 -0.00000 0.00051 -0.00035 0.00016 -0.99290 D11 1.09068 0.00000 0.00046 -0.00023 0.00023 1.09091 D12 -3.13060 -0.00000 0.00054 -0.00035 0.00019 -3.13041 D13 2.10704 -0.00000 0.00058 -0.00007 0.00051 2.10755 D14 -2.09241 0.00000 0.00053 0.00005 0.00058 -2.09182 D15 -0.03050 0.00000 0.00061 -0.00007 0.00054 -0.02996 D16 -0.00590 -0.00000 -0.00008 0.00009 0.00002 -0.00588 D17 -3.14091 -0.00000 -0.00005 0.00004 -0.00001 -3.14092 D18 -3.10945 -0.00001 -0.00014 -0.00017 -0.00031 -3.10975 D19 0.03873 -0.00000 -0.00012 -0.00022 -0.00033 0.03840 D20 -0.00632 -0.00000 -0.00007 0.00005 -0.00002 -0.00635 D21 -3.12209 -0.00000 -0.00002 0.00001 -0.00001 -3.12210 D22 0.00269 0.00000 0.00009 -0.00007 0.00002 0.00271 D23 -3.13349 0.00000 -0.00001 0.00001 0.00000 -3.13349 D24 0.00469 -0.00000 0.00001 -0.00004 -0.00002 0.00466 D25 3.14103 -0.00000 -0.00001 0.00003 0.00002 3.14105 D26 0.00811 0.00000 0.00008 -0.00011 -0.00003 0.00808 D27 -3.14037 0.00000 0.00005 -0.00006 -0.00000 -3.14037 D28 -0.00810 -0.00000 -0.00006 0.00009 0.00003 -0.00806 D29 3.13886 -0.00000 -0.00003 0.00002 -0.00001 3.13885 D30 -0.90423 0.00001 0.00002 0.00007 0.00009 -0.90414 D31 1.26056 0.00000 0.00005 0.00002 0.00008 1.26064 D32 -2.97336 0.00001 0.00003 0.00006 0.00009 -2.97327 D33 -2.97433 -0.00001 0.00004 -0.00000 0.00004 -2.97429 D34 -0.80953 -0.00001 0.00007 -0.00005 0.00002 -0.80951 D35 1.23973 -0.00001 0.00005 -0.00001 0.00004 1.23976 D36 1.19196 0.00000 0.00008 -0.00000 0.00008 1.19205 D37 -2.92642 -0.00000 0.00012 -0.00005 0.00007 -2.92636 D38 -0.87717 0.00000 0.00009 -0.00001 0.00008 -0.87708 D39 1.16475 0.00000 0.00000 0.00009 0.00009 1.16484 D40 -0.91964 -0.00000 0.00001 0.00001 0.00001 -0.91963 D41 -3.01945 0.00000 -0.00003 0.00009 0.00005 -3.01940 D42 -3.06794 0.00000 0.00007 0.00001 0.00008 -3.06786 D43 1.13086 -0.00000 0.00007 -0.00007 -0.00000 1.13086 D44 -0.96895 0.00000 0.00003 0.00001 0.00004 -0.96892 D45 -0.96323 0.00000 0.00005 -0.00003 0.00002 -0.96321 D46 -3.04762 -0.00000 0.00005 -0.00011 -0.00006 -3.04768 D47 1.13576 0.00000 0.00001 -0.00003 -0.00002 1.13574 D48 -3.08668 -0.00000 0.00025 -0.00012 0.00013 -3.08655 D49 0.06268 -0.00000 0.00024 -0.00009 0.00015 0.06283 D50 1.13719 -0.00000 0.00018 -0.00001 0.00017 1.13736 D51 -1.99663 -0.00000 0.00017 0.00002 0.00019 -1.99645 D52 -0.97514 0.00001 0.00014 0.00011 0.00025 -0.97489 D53 2.17422 0.00001 0.00013 0.00014 0.00027 2.17449 D54 1.12502 -0.00000 0.00008 -0.00009 -0.00001 1.12501 D55 -0.97650 -0.00000 0.00011 -0.00014 -0.00003 -0.97653 D56 -3.06735 0.00000 0.00006 -0.00007 -0.00000 -3.06736 D57 -1.06874 0.00000 0.00004 -0.00004 0.00000 -1.06873 D58 3.11292 -0.00000 0.00007 -0.00008 -0.00001 3.11291 D59 1.02207 0.00000 0.00003 -0.00001 0.00001 1.02209 D60 -3.11839 -0.00000 0.00010 -0.00013 -0.00003 -3.11841 D61 1.06328 -0.00000 0.00013 -0.00018 -0.00005 1.06323 D62 -1.02758 -0.00000 0.00009 -0.00010 -0.00002 -1.02760 D63 1.93875 -0.00000 -0.00008 -0.00002 -0.00011 1.93865 D64 -1.23044 -0.00000 -0.00014 0.00002 -0.00012 -1.23055 D65 -2.16806 0.00000 -0.00007 -0.00004 -0.00011 -2.16817 D66 0.94593 0.00000 -0.00013 0.00001 -0.00012 0.94581 D67 -0.09975 0.00000 -0.00011 0.00002 -0.00009 -0.09984 D68 3.01425 -0.00000 -0.00017 0.00007 -0.00010 3.01415 D69 0.00178 0.00000 0.00002 -0.00003 -0.00001 0.00177 D70 -3.13927 0.00000 -0.00002 0.00004 0.00001 -3.13926 D71 3.13592 0.00000 0.00003 -0.00006 -0.00003 3.13589 D72 -0.00514 0.00000 -0.00001 0.00001 -0.00001 -0.00514 D73 3.13853 -0.00000 -0.00002 0.00003 0.00001 3.13854 D74 0.00587 0.00000 0.00001 -0.00000 0.00001 0.00588 D75 0.00419 0.00000 -0.00003 0.00006 0.00003 0.00421 D76 -3.12848 0.00000 -0.00000 0.00003 0.00003 -3.12845 D77 -3.13882 -0.00000 -0.00001 0.00002 0.00001 -3.13881 D78 0.00294 -0.00000 -0.00002 0.00003 0.00002 0.00295 D79 0.00225 -0.00000 0.00004 -0.00005 -0.00001 0.00223 D80 -3.13918 -0.00000 0.00003 -0.00004 -0.00001 -3.13919 D81 -0.00049 -0.00000 0.00005 -0.00007 -0.00003 -0.00052 D82 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D83 3.13196 -0.00000 0.00002 -0.00004 -0.00003 3.13193 D84 -0.00893 -0.00000 -0.00003 0.00003 0.00000 -0.00893 D85 0.00220 -0.00000 -0.00006 0.00005 -0.00001 0.00220 D86 -3.13370 -0.00000 -0.00009 0.00003 -0.00007 -3.13377 D87 3.13790 0.00000 0.00005 -0.00003 0.00001 3.13791 D88 0.00199 -0.00000 0.00001 -0.00006 -0.00005 0.00194 D89 -3.03350 -0.00000 -0.00020 -0.00027 -0.00047 -3.03397 D90 0.10896 -0.00000 -0.00016 -0.00034 -0.00050 0.10846 D91 0.11422 -0.00000 -0.00031 -0.00018 -0.00049 0.11373 D92 -3.02651 -0.00001 -0.00027 -0.00026 -0.00052 -3.02703 D93 3.14151 -0.00000 0.00004 -0.00006 -0.00002 3.14149 D94 0.00184 0.00000 -0.00002 0.00003 0.00001 0.00185 D95 -0.00025 -0.00000 0.00005 -0.00007 -0.00002 -0.00027 D96 -3.13993 -0.00000 -0.00001 0.00002 0.00001 -3.13992 D97 3.14086 0.00000 -0.00008 0.00012 0.00004 3.14089 D98 -0.00267 0.00000 -0.00002 0.00003 0.00001 -0.00267 D99 -0.00143 0.00000 -0.00004 0.00004 0.00001 -0.00142 D100 3.13823 -0.00000 0.00002 -0.00005 -0.00002 3.13821 D101 -3.13547 -0.00000 0.00002 -0.00007 -0.00005 -3.13552 D102 0.01496 -0.00000 0.00001 -0.00011 -0.00010 0.01487 D103 0.00526 0.00000 -0.00003 0.00001 -0.00002 0.00524 D104 -3.12749 -0.00000 -0.00003 -0.00004 -0.00006 -3.12756 D105 3.13637 0.00000 -0.00002 0.00007 0.00005 3.13641 D106 -0.00330 0.00000 -0.00002 0.00007 0.00005 -0.00324 D107 -0.00439 -0.00000 0.00002 -0.00000 0.00002 -0.00437 D108 3.13914 0.00000 0.00002 -0.00000 0.00002 3.13916 D109 -0.00254 -0.00000 0.00001 -0.00001 0.00000 -0.00253 D110 -3.14004 -0.00000 0.00000 -0.00001 -0.00001 -3.14004 D111 3.13035 0.00000 0.00002 0.00003 0.00005 3.13040 D112 -0.00715 0.00000 0.00001 0.00003 0.00004 -0.00711 D113 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D114 -3.13961 -0.00000 -0.00000 -0.00000 -0.00001 -3.13962 D115 3.14043 0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 D117 -0.00114 0.00000 0.00001 0.00001 0.00001 -0.00113 D118 -3.14102 0.00000 -0.00000 0.00002 0.00002 -3.14100 D119 3.13638 0.00000 0.00002 0.00001 0.00002 3.13641 D120 -0.00349 0.00000 0.00001 0.00002 0.00003 -0.00347 D121 0.00200 -0.00000 -0.00002 -0.00000 -0.00002 0.00199 D122 -3.14131 -0.00000 -0.00001 -0.00001 -0.00002 -3.14133 D123 -3.14076 -0.00000 -0.00001 0.00000 -0.00001 -3.14077 D124 -0.00089 -0.00000 -0.00000 -0.00001 -0.00001 -0.00090 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002376 0.000006 NO RMS Displacement 0.000445 0.000004 NO Predicted change in Energy=-5.741852D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741180 -1.734341 2.573998 2 9 0 -3.567674 -1.080356 1.756329 3 9 0 -7.015026 -1.103082 -1.407320 4 8 0 -0.869359 0.254653 -1.276638 5 7 0 -2.101630 2.040096 0.700679 6 7 0 1.542213 -1.030068 0.243770 7 7 0 -1.792814 2.733068 -0.417009 8 7 0 -3.458701 3.759699 0.705029 9 7 0 8.625534 0.996769 -1.659678 10 6 0 -1.554023 -0.222821 -0.148120 11 6 0 -0.890844 -1.577492 0.259859 12 6 0 -1.412803 0.801929 1.002335 13 6 0 -3.035219 -0.462393 -0.472239 14 6 0 -0.803439 -2.531264 -0.934672 15 6 0 0.471292 -1.400148 0.875434 16 6 0 -3.968196 -0.876441 0.479153 17 6 0 -3.516978 -0.278482 -1.770500 18 6 0 2.642988 -0.980503 1.069119 19 6 0 -5.306086 -1.098183 0.197515 20 6 0 -4.851173 -0.488744 -2.104752 21 6 0 -3.097232 2.664364 1.351751 22 6 0 2.394483 -1.329805 2.374057 23 6 0 -5.726145 -0.895352 -1.109114 24 6 0 3.935901 -0.567118 0.504123 25 6 0 -2.636721 3.752268 -0.369443 26 6 0 5.121257 -0.615578 1.252759 27 6 0 3.992840 -0.109231 -0.820383 28 6 0 6.326999 -0.214240 0.701843 29 6 0 5.194298 0.293771 -1.381670 30 6 0 6.371629 0.245106 -0.622708 31 6 0 7.614282 0.659482 -1.194994 32 1 0 -1.539083 -2.019180 1.023521 33 1 0 -0.350932 1.020950 1.141635 34 1 0 -1.825731 0.413729 1.933473 35 1 0 -0.141696 -2.117108 -1.696539 36 1 0 -1.791754 -2.691420 -1.373221 37 1 0 -0.407163 -3.498393 -0.614216 38 1 0 -1.043827 1.214039 -1.337942 39 1 0 -2.808184 0.031078 -2.530281 40 1 0 -5.993307 -1.417434 0.971774 41 1 0 -5.213110 -0.342823 -3.116192 42 1 0 -3.514656 2.294659 2.278102 43 1 0 3.077142 -1.365867 3.210869 44 1 0 -2.649775 4.513526 -1.137250 45 1 0 5.108859 -0.977818 2.275686 46 1 0 3.076240 -0.074431 -1.398700 47 1 0 7.238878 -0.256594 1.288007 48 1 0 5.228864 0.648341 -2.406464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434242 0.000000 3 F 8.741174 4.679041 0.000000 4 O 4.623563 4.273411 6.295216 0.000000 5 N 5.083037 3.605677 6.201991 2.935316 0.000000 6 N 2.562736 5.329288 8.715375 3.126952 4.786676 7 N 5.943483 4.734525 6.555018 2.781055 1.350853 8 N 7.163555 4.954113 6.384051 4.787174 2.190592 9 N 9.356603 12.831909 15.782908 9.531550 11.033216 10 C 3.868149 2.901221 5.673006 1.403674 2.478130 11 C 2.836079 3.106765 6.364759 2.391243 3.840218 12 C 3.680005 2.958881 6.389085 2.405943 1.448632 13 C 5.015836 2.373163 4.138082 2.419125 2.917152 14 C 3.915571 4.121604 6.391159 2.807601 5.025635 15 C 1.752040 4.146263 7.832253 3.027727 4.299505 16 C 5.225188 1.353949 3.590727 3.736973 3.469773 17 C 6.255086 3.617195 3.612231 2.745545 3.672294 18 C 2.539647 6.249365 9.971210 4.400542 5.636592 19 C 6.528537 2.335015 2.344353 4.867016 4.513370 20 C 7.397069 4.111608 2.355012 4.134399 4.671773 21 C 5.964554 3.795777 6.095509 4.204587 1.343439 22 C 1.713778 5.999261 10.143425 5.146917 5.862718 23 C 7.489694 3.592212 1.339139 4.993891 5.002931 24 C 3.981587 7.624636 11.129406 5.190081 6.579360 25 C 7.083568 5.360955 6.619756 4.022422 2.088783 26 C 4.709818 8.715913 12.433948 6.560689 7.715407 27 C 4.973540 8.046359 11.068213 4.897097 6.638961 28 C 6.084164 9.988326 13.536922 7.478089 8.724897 29 C 6.292123 9.407838 12.288997 6.064693 7.785653 30 C 6.770458 10.305650 13.477232 7.270463 8.761819 31 C 8.196049 11.695020 14.736634 8.493687 9.994930 32 H 2.772131 2.352356 6.060872 3.302965 4.110767 33 H 3.291809 3.891115 7.444383 2.589212 2.073173 34 H 3.407860 2.301747 6.355344 3.353322 2.059361 35 H 4.377610 4.973377 6.953745 2.516160 5.183661 36 H 4.786679 3.942525 5.459538 3.088607 5.175358 37 H 3.820377 4.631978 7.073216 3.838983 5.939279 38 H 5.213681 4.605276 6.405395 0.977046 2.440757 39 H 6.462845 4.493010 4.499431 2.319623 3.869687 40 H 6.929709 2.571544 2.608221 5.840041 5.212788 41 H 8.352734 5.195467 2.597141 4.754904 5.470660 42 H 5.867925 3.415522 6.113883 4.878053 2.133005 43 H 2.449101 6.808141 11.101738 6.191823 6.687399 44 H 8.019213 6.364499 7.118612 4.618149 3.129904 45 H 4.442740 8.692668 12.671575 7.062371 7.973682 46 H 4.897973 7.423456 10.143563 3.961181 5.974024 47 H 6.786574 10.848017 14.531177 8.519523 9.636639 48 H 7.114878 9.884145 12.408812 6.214485 8.082541 6 7 8 9 10 6 N 0.000000 7 N 5.071511 0.000000 8 N 6.940012 2.255686 0.000000 9 N 7.609509 10.634892 12.619602 0.000000 10 C 3.223648 2.977684 4.496234 10.363185 0.000000 11 C 2.493932 4.455629 5.939501 10.043550 1.562494 12 C 3.558617 2.426570 3.608668 10.387131 1.547128 13 C 4.667741 3.428934 4.403561 11.811534 1.535054 14 C 3.023970 5.381452 7.022481 10.093472 2.551656 15 C 1.297239 4.886722 6.488289 8.869253 2.556495 16 C 5.517573 4.308590 4.669518 12.910676 2.578550 17 C 5.497051 3.724797 4.736934 12.209797 2.547235 18 C 1.376723 5.972899 7.735159 6.866352 4.435162 19 C 6.848794 5.234425 5.222013 14.210138 3.868294 20 C 6.832567 4.752064 5.280447 13.565636 3.843218 21 C 6.033316 2.198804 1.322372 12.217726 3.600964 22 C 2.313943 6.467646 7.934007 7.778815 4.814301 23 C 7.394421 5.395882 5.486521 14.486336 4.333867 24 C 2.451907 6.675169 8.569821 5.396335 5.539245 25 C 6.380459 1.324088 1.352847 11.666013 4.125839 26 C 3.741580 7.861675 9.646696 4.833416 6.831991 27 C 2.825940 6.458727 8.533520 4.836270 5.588607 28 C 4.875406 8.710328 10.561824 3.510924 7.926729 29 C 4.210977 7.463275 9.552034 3.513528 6.879560 30 C 5.069529 8.537587 10.523813 2.592371 7.953626 31 C 6.464878 9.664288 11.654715 1.162895 9.269964 32 H 3.328774 4.972259 6.097688 10.936862 2.144731 33 H 2.932036 2.727589 4.165285 9.403450 2.158209 34 H 4.035182 3.302299 3.920609 11.067050 2.193639 35 H 2.789624 5.280870 7.162884 9.303865 2.824994 36 H 4.060798 5.508123 6.979597 11.054623 2.766111 37 H 3.260189 6.386707 7.983244 10.143426 3.501701 38 H 3.771662 1.927835 4.060262 9.677151 1.934049 39 H 5.267575 3.577379 4.979258 11.507407 2.704085 40 H 7.580508 6.066261 5.770449 15.048702 4.731649 41 H 7.576017 5.333397 5.874552 13.979414 4.713042 42 H 6.384688 3.228090 2.150356 12.828673 4.008534 43 H 3.357446 7.326611 8.675707 7.751705 5.834128 44 H 7.086001 2.103131 2.148629 11.822568 4.961051 45 H 4.105165 8.285793 9.915347 5.634988 7.130137 46 H 2.442169 5.705564 7.863313 5.657759 4.798470 47 H 5.843003 9.665226 11.441532 3.490355 8.909473 48 H 4.840681 7.589992 9.738363 3.495206 7.201847 11 12 13 14 15 11 C 0.000000 12 C 2.546637 0.000000 13 C 2.525423 2.530833 0.000000 14 C 1.531085 3.903012 3.078135 0.000000 15 C 1.505258 2.900873 3.871852 2.486131 0.000000 16 C 3.163804 3.101721 1.395360 3.840967 4.487802 17 C 3.564598 3.644647 1.396923 3.624490 4.915832 18 C 3.674135 4.430685 5.906460 4.277604 2.220333 19 C 4.441620 4.406338 2.451456 4.858951 5.824849 20 C 4.739300 4.810636 2.442024 4.682428 6.167723 21 C 4.904459 2.535360 3.620413 6.122399 5.429687 22 C 3.914660 4.573986 6.191565 4.755828 2.439156 23 C 5.071443 5.093515 2.798954 5.190344 6.526981 24 C 4.937407 5.543568 7.039941 5.328165 3.582642 25 C 5.643620 3.476240 4.234705 6.569869 6.144660 26 C 6.168995 6.690739 8.338297 6.599753 4.730761 27 C 5.212780 5.776980 7.045533 5.374346 4.116255 28 C 7.358741 7.812006 9.438813 7.673977 5.977107 29 C 6.574587 7.042407 8.314072 6.644808 5.501878 30 C 7.539517 7.971713 9.434617 7.699815 6.305971 31 C 8.913912 9.291761 10.732793 9.005923 7.716932 32 H 1.094752 2.824013 2.626654 2.153584 2.108730 33 H 2.796594 1.093136 3.465588 4.139328 2.570726 34 H 2.764048 1.090058 2.831591 4.236074 3.112220 35 H 2.163307 4.173777 3.550982 1.090812 2.739495 36 H 2.172423 4.241505 2.706758 1.093043 3.441688 37 H 2.165136 4.702906 4.017977 1.093191 2.719076 38 H 3.220096 2.404761 2.743266 3.774614 3.745477 39 H 3.748142 3.875652 2.128519 3.623613 4.939866 40 H 5.154374 5.089943 3.427471 5.640025 6.465340 41 H 5.621753 5.719708 3.427534 5.384562 7.025913 42 H 5.094238 2.876388 3.923720 6.400168 5.613098 43 H 4.949562 5.453125 7.193227 5.796772 3.499411 44 H 6.492014 4.459133 5.034935 7.285537 6.983086 45 H 6.357642 6.879026 8.610620 6.904698 4.862725 46 H 4.554972 5.165704 6.193447 4.615545 3.703372 47 H 8.300255 8.720875 10.425828 8.648311 6.875910 48 H 7.036650 7.466944 8.559791 6.976011 6.132018 16 17 18 19 20 16 C 0.000000 17 C 2.371095 0.000000 18 C 6.638271 6.819197 0.000000 19 C 1.385078 2.783146 7.997583 0.000000 20 C 2.757993 1.391407 8.153389 2.424622 0.000000 21 C 3.749307 4.311030 6.805517 4.513098 4.996580 22 C 6.654313 7.295752 1.373547 8.005608 8.559594 23 C 2.369248 2.387129 8.648372 1.387396 1.386435 24 C 7.910186 7.797603 1.470283 9.262309 9.166518 25 C 4.890591 4.357150 7.234909 5.565413 5.089330 26 C 9.126044 9.158211 2.511715 10.491708 10.523229 27 C 8.102808 7.571573 2.480208 9.406602 8.944842 28 C 10.318873 10.149901 3.780739 11.677516 11.528394 29 C 9.422491 8.738706 3.760229 10.709315 10.101815 30 C 10.458678 9.968757 4.274010 11.783303 11.343998 31 C 11.803204 11.185523 5.703465 13.113519 12.551241 32 H 2.739120 3.840397 4.309368 3.964951 4.806066 33 H 4.138064 4.493651 3.602032 5.471348 5.750685 34 H 2.893051 4.130241 4.760299 4.172805 5.125917 35 H 4.573291 3.844287 4.085976 5.594334 4.999739 36 H 3.385607 2.992741 5.344081 4.166071 3.840178 37 H 4.555332 4.623394 4.298466 5.515376 5.570361 38 H 4.027887 2.920822 4.919610 5.086340 4.240679 39 H 3.350509 1.084196 6.610163 3.867249 2.150603 40 H 2.153236 3.866457 8.647889 1.083361 3.410564 41 H 3.842014 2.166078 8.924223 3.399980 1.084114 42 H 3.673934 4.797108 7.078483 4.364567 5.361252 43 H 7.572225 8.335398 2.219028 8.912377 9.585580 44 H 5.779509 4.910843 7.941396 6.350500 5.550218 45 H 9.253687 9.553311 2.745238 10.620940 10.891725 46 H 7.334414 6.606845 2.664358 8.594147 7.969571 47 H 11.253308 11.182279 4.657698 12.620363 12.559221 48 H 9.758978 8.817777 4.628128 10.991643 10.148455 21 22 23 24 25 21 C 0.000000 22 C 6.867127 0.000000 23 C 5.063459 8.846798 0.000000 24 C 7.786264 2.540535 9.801296 0.000000 25 C 2.087610 7.659456 5.629567 7.913253 0.000000 26 C 8.849372 3.033600 11.105083 1.402810 9.049632 27 C 7.917077 3.774784 9.755000 1.402576 7.685414 28 C 9.875468 4.416500 12.207447 2.425070 9.860482 29 C 9.046589 4.957867 10.988375 2.425058 8.620363 30 C 9.970488 5.222896 12.161142 2.803967 9.670300 31 C 11.191157 6.628853 13.431004 4.233442 10.739177 32 H 4.946831 4.215700 4.831419 5.688032 6.037778 33 H 3.207355 3.818667 6.134412 4.615768 3.868886 34 H 2.649617 4.587399 5.117056 6.016768 4.136057 35 H 6.394508 4.860226 5.746637 4.885916 6.514285 36 H 6.149322 5.781061 4.333018 6.390862 6.575915 37 H 7.005789 4.634843 5.942417 5.357729 7.589659 38 H 3.681625 5.663220 5.140623 5.600305 3.149270 39 H 4.699778 7.278206 3.375275 7.419443 4.306492 40 H 5.019233 8.504651 2.161953 9.976517 6.308039 41 H 5.786417 9.433581 2.144028 9.841818 5.563468 42 H 1.081226 6.932812 5.151707 8.176037 3.147203 43 H 7.604076 1.080545 9.817408 2.949905 8.465350 44 H 3.132849 8.480468 6.222604 8.478100 1.081301 45 H 9.025468 2.738870 11.351695 2.164010 9.453276 46 H 7.292307 4.034161 8.845324 2.145341 6.952764 47 H 10.741100 5.079316 13.200228 3.408893 10.786359 48 H 9.354806 5.899166 11.139045 3.408902 8.697772 26 27 28 29 30 26 C 0.000000 27 C 2.414049 0.000000 28 C 1.385061 2.788638 0.000000 29 C 2.787914 1.385985 2.425307 0.000000 30 C 2.412796 2.413146 1.402650 1.401606 0.000000 31 C 3.719199 3.721035 2.453259 2.454570 1.429477 32 H 6.810491 6.135964 8.076914 7.514859 8.391450 33 H 5.712742 4.898487 6.805430 6.135587 6.993402 34 H 7.055742 6.458558 8.269115 7.764365 8.588318 35 H 6.217043 4.679060 7.156616 5.863813 7.011175 36 H 7.680796 6.358841 8.738219 7.597128 8.707887 37 H 6.508429 5.557783 7.607011 6.807779 7.743765 38 H 6.933073 5.233251 7.780089 6.305791 7.512615 39 H 8.809404 7.014083 9.693213 8.088760 9.378359 40 H 11.146993 10.229679 12.381861 11.559819 12.577681 41 H 11.223247 9.490775 12.155988 10.570145 11.864624 42 H 9.170595 8.470053 10.278003 9.656260 10.504952 43 H 2.928401 4.320721 4.264156 5.322420 5.305204 44 H 9.612949 8.099051 10.310990 8.910418 9.993493 45 H 1.085242 3.403761 2.131642 3.873047 3.389812 46 H 3.391927 1.084350 3.872888 2.149891 3.400567 47 H 2.148122 3.873472 1.084852 3.407401 2.157465 48 H 3.872853 2.148796 3.407569 1.084951 2.156455 31 32 33 34 35 31 C 0.000000 32 H 9.791891 0.000000 33 H 8.308738 3.266197 0.000000 34 H 9.947941 2.613278 1.780662 0.000000 35 H 8.253253 3.059577 4.236321 4.734775 0.000000 36 H 9.986682 2.502024 4.709794 4.536224 1.776812 37 H 9.053663 2.480222 4.848777 4.879319 1.774780 38 H 8.677028 4.034290 2.581799 3.457460 3.469723 39 H 10.526428 4.294611 4.527792 4.586582 3.524201 40 H 13.934667 4.494984 6.149062 4.652603 6.469219 41 H 13.009135 5.783241 6.605282 6.127465 5.557225 42 H 11.772403 4.907756 3.594864 2.551301 6.829226 43 H 6.640731 5.149839 4.661578 5.369996 5.916750 44 H 10.963935 6.969850 4.761941 5.188132 7.111158 45 H 4.582959 6.844522 5.923720 7.081105 6.681682 46 H 4.601516 5.563310 4.404392 5.947352 3.823133 47 H 2.673091 8.957079 7.697970 9.112249 8.175689 48 H 2.675445 8.042734 6.622836 8.285976 6.082320 36 37 38 39 40 36 H 0.000000 37 H 1.773242 0.000000 38 H 3.976589 4.810005 0.000000 39 H 3.127925 4.679036 2.435986 0.000000 40 H 4.977458 6.168530 6.062738 4.950513 0.000000 41 H 4.501060 6.270139 4.792590 2.503350 4.298252 42 H 6.415726 7.182025 4.510933 5.361292 4.650789 43 H 6.817413 5.596367 6.658076 8.339623 9.342871 44 H 7.259692 8.336289 3.675045 4.696591 7.127655 45 H 7.991834 6.717986 7.464455 9.316371 11.187115 46 H 5.526903 4.947022 4.317268 5.993168 9.469926 47 H 9.724342 8.519956 8.812580 10.752001 13.286770 48 H 7.842874 7.223044 6.388145 8.061668 11.900296 41 42 43 44 45 41 H 0.000000 42 H 6.240150 0.000000 43 H 10.478864 7.597454 0.000000 44 H 5.837038 4.163654 9.288217 0.000000 45 H 11.662702 9.223564 2.270027 10.099475 0.000000 46 H 8.469660 7.910208 4.787058 7.342000 4.295202 47 H 13.208194 11.096291 4.716771 11.243726 2.456146 48 H 10.512894 10.055082 6.343609 8.866990 4.957956 46 47 48 46 H 0.000000 47 H 4.957734 0.000000 48 H 2.484306 4.302113 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740979 0.0627384 0.0596687 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0491177865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000030 0.000032 -0.000002 Rot= 1.000000 -0.000009 -0.000003 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1638 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3402 3186. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887623 A.U. after 7 cycles NFock= 7 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 0.000012114 -0.000005483 0.000021369 2 9 -0.000000778 -0.000001438 0.000000821 3 9 -0.000002194 0.000000402 -0.000002994 4 8 -0.000024812 0.000013074 0.000003794 5 7 0.000002792 -0.000006701 -0.000008166 6 7 -0.000005661 0.000000102 -0.000009879 7 7 -0.000003851 -0.000005195 0.000007404 8 7 -0.000007169 0.000014323 0.000013057 9 7 0.000016624 0.000003301 0.000006792 10 6 0.000006107 0.000007642 -0.000014232 11 6 0.000002795 -0.000006065 0.000012816 12 6 -0.000002645 -0.000002009 0.000002723 13 6 0.000003868 -0.000002273 0.000029766 14 6 0.000000497 0.000010429 0.000009483 15 6 0.000000605 0.000004816 -0.000028634 16 6 0.000012196 0.000006932 -0.000018334 17 6 -0.000005730 -0.000000386 -0.000005447 18 6 0.000016206 0.000005315 0.000005562 19 6 -0.000009849 -0.000001870 -0.000006924 20 6 0.000012897 0.000004971 -0.000005849 21 6 -0.000005660 0.000000790 0.000003295 22 6 -0.000013023 -0.000004797 -0.000006740 23 6 -0.000002884 -0.000004892 0.000015995 24 6 -0.000011350 0.000000812 -0.000004240 25 6 0.000009401 -0.000007889 -0.000014484 26 6 -0.000012068 -0.000004399 0.000006858 27 6 0.000002481 -0.000009175 0.000016447 28 6 0.000017389 0.000006833 -0.000010963 29 6 0.000001832 0.000007160 -0.000015076 30 6 0.000005648 -0.000005331 0.000024919 31 6 -0.000024196 -0.000000371 -0.000019365 32 1 -0.000003014 -0.000001253 -0.000004148 33 1 -0.000002069 0.000000978 0.000000449 34 1 0.000004791 -0.000003436 -0.000000073 35 1 -0.000000011 -0.000002163 -0.000003003 36 1 -0.000001093 0.000000122 -0.000001213 37 1 0.000002007 -0.000000357 -0.000000599 38 1 0.000012826 -0.000006489 0.000003908 39 1 -0.000003070 0.000000039 -0.000002417 40 1 0.000001529 0.000000084 -0.000000373 41 1 0.000000290 0.000000782 0.000001005 42 1 0.000002471 -0.000008711 -0.000002241 43 1 -0.000003986 -0.000003267 -0.000000232 44 1 -0.000000356 0.000000878 0.000002206 45 1 0.000001341 0.000003069 -0.000004956 46 1 -0.000000981 0.000001471 -0.000000727 47 1 -0.000003403 0.000000063 -0.000002407 48 1 0.000001145 -0.000000438 0.000005048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029766 RMS 0.000008700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028628 RMS 0.000004852 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= -3.26D-08 DEPred=-5.74D-08 R= 5.68D-01 Trust test= 5.68D-01 RLast= 1.97D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00166 0.00352 0.00457 0.00703 0.00734 Eigenvalues --- 0.00964 0.01131 0.01261 0.01482 0.01612 Eigenvalues --- 0.01688 0.01749 0.01785 0.01964 0.02042 Eigenvalues --- 0.02063 0.02090 0.02129 0.02135 0.02162 Eigenvalues --- 0.02171 0.02172 0.02172 0.02190 0.02204 Eigenvalues --- 0.02209 0.02226 0.02235 0.02261 0.02263 Eigenvalues --- 0.02273 0.02383 0.02450 0.02507 0.02543 Eigenvalues --- 0.02796 0.02884 0.03860 0.04874 0.04912 Eigenvalues --- 0.05365 0.05613 0.05693 0.05832 0.05842 Eigenvalues --- 0.06709 0.07823 0.08064 0.09368 0.12819 Eigenvalues --- 0.14605 0.15933 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16007 0.16030 0.16074 0.16470 0.16912 Eigenvalues --- 0.17861 0.18799 0.19846 0.21963 0.22309 Eigenvalues --- 0.22586 0.23147 0.23379 0.23648 0.24110 Eigenvalues --- 0.24356 0.24681 0.24858 0.24944 0.24996 Eigenvalues --- 0.25005 0.25175 0.25617 0.25784 0.26360 Eigenvalues --- 0.26848 0.27546 0.28801 0.29330 0.30224 Eigenvalues --- 0.31595 0.32813 0.33197 0.34392 0.34449 Eigenvalues --- 0.34472 0.34516 0.34693 0.34793 0.35100 Eigenvalues --- 0.35344 0.35398 0.35410 0.35473 0.35492 Eigenvalues --- 0.35517 0.35608 0.35824 0.35852 0.35998 Eigenvalues --- 0.36111 0.41033 0.41576 0.42198 0.42372 Eigenvalues --- 0.42831 0.43316 0.44988 0.45366 0.46190 Eigenvalues --- 0.46609 0.46790 0.47409 0.47498 0.47531 Eigenvalues --- 0.48038 0.48417 0.48861 0.49480 0.52089 Eigenvalues --- 0.53083 0.53841 0.55517 0.56416 0.60383 Eigenvalues --- 0.62768 0.65126 1.25977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.30872015D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00952 0.12177 -0.08099 -0.09975 0.02511 RFO-DIIS coefs: 0.00918 0.00865 0.00652 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028174 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31088 0.00002 -0.00000 0.00006 0.00006 3.31093 R2 3.23857 -0.00001 -0.00001 -0.00002 -0.00004 3.23853 R3 2.55859 0.00000 -0.00001 0.00001 0.00000 2.55859 R4 2.53061 0.00000 0.00001 -0.00001 -0.00000 2.53061 R5 2.65256 -0.00001 0.00001 -0.00002 -0.00001 2.65254 R6 1.84635 -0.00001 0.00001 -0.00001 -0.00001 1.84634 R7 2.55274 -0.00001 -0.00000 -0.00002 -0.00002 2.55272 R8 2.73752 -0.00001 0.00001 -0.00001 -0.00000 2.73751 R9 2.53873 0.00000 -0.00001 0.00001 0.00001 2.53874 R10 2.45143 0.00000 0.00002 -0.00001 0.00001 2.45143 R11 2.60163 0.00001 0.00002 0.00001 0.00002 2.60165 R12 2.50216 -0.00000 -0.00000 0.00000 -0.00000 2.50216 R13 2.49892 0.00001 0.00001 0.00000 0.00002 2.49894 R14 2.55651 0.00002 0.00001 0.00001 0.00002 2.55654 R15 2.19755 0.00001 0.00001 0.00001 0.00001 2.19756 R16 2.95269 0.00000 0.00001 0.00000 0.00001 2.95270 R17 2.92365 -0.00001 0.00001 -0.00003 -0.00002 2.92363 R18 2.90083 -0.00001 0.00002 -0.00004 -0.00002 2.90081 R19 2.89333 -0.00001 0.00001 -0.00004 -0.00003 2.89330 R20 2.84452 -0.00000 0.00001 -0.00002 -0.00001 2.84451 R21 2.06878 -0.00000 -0.00002 0.00001 -0.00001 2.06878 R22 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 -0.00001 0.00000 -0.00001 2.05990 R24 2.63685 -0.00001 0.00001 -0.00004 -0.00002 2.63682 R25 2.63980 0.00001 0.00001 0.00001 0.00002 2.63982 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06555 0.00000 -0.00001 0.00000 -0.00000 2.06555 R28 2.06583 0.00000 -0.00000 0.00000 0.00000 2.06583 R29 2.61742 0.00001 -0.00000 0.00001 0.00001 2.61743 R30 2.62938 -0.00001 0.00000 -0.00002 -0.00002 2.62936 R31 2.04883 -0.00000 -0.00000 0.00000 -0.00000 2.04883 R32 2.59563 0.00000 -0.00000 0.00000 0.00000 2.59563 R33 2.77843 -0.00001 0.00001 -0.00002 -0.00001 2.77842 R34 2.62180 -0.00001 0.00001 -0.00001 -0.00001 2.62179 R35 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61998 0.00001 0.00000 0.00002 0.00002 2.62000 R37 2.04868 -0.00000 0.00000 -0.00000 0.00000 2.04868 R38 2.04322 -0.00000 -0.00001 -0.00000 -0.00001 2.04321 R39 2.04193 -0.00000 0.00000 -0.00001 -0.00000 2.04193 R40 2.65093 0.00000 0.00002 -0.00001 0.00001 2.65094 R41 2.65048 -0.00001 0.00003 -0.00003 -0.00001 2.65048 R42 2.04336 0.00000 -0.00000 0.00000 -0.00000 2.04336 R43 2.61739 0.00001 -0.00001 0.00003 0.00002 2.61741 R44 2.05081 -0.00001 -0.00001 -0.00001 -0.00002 2.05079 R45 2.61913 0.00001 -0.00001 0.00001 0.00000 2.61914 R46 2.04912 0.00000 -0.00001 0.00001 -0.00000 2.04912 R47 2.65062 -0.00001 0.00002 -0.00003 -0.00001 2.65061 R48 2.05007 -0.00000 0.00000 -0.00001 -0.00001 2.05006 R49 2.64865 0.00000 0.00001 -0.00000 0.00001 2.64866 R50 2.05026 -0.00001 0.00000 -0.00001 -0.00001 2.05025 R51 2.70132 -0.00000 -0.00002 0.00001 -0.00001 2.70131 A1 1.56127 -0.00000 0.00001 -0.00003 -0.00002 1.56125 A2 1.87272 0.00001 -0.00004 0.00007 0.00003 1.87275 A3 2.09676 -0.00001 0.00001 -0.00001 0.00000 2.09676 A4 1.90924 0.00000 0.00001 -0.00002 -0.00001 1.90924 A5 2.27659 0.00001 -0.00002 0.00003 0.00001 2.27660 A6 1.95889 -0.00001 -0.00001 -0.00001 -0.00002 1.95887 A7 1.79204 0.00000 -0.00001 0.00002 0.00001 1.79205 A8 1.79035 -0.00001 -0.00001 -0.00002 -0.00003 1.79032 A9 1.87320 0.00000 -0.00002 0.00006 0.00004 1.87324 A10 1.90499 -0.00000 -0.00000 0.00003 0.00003 1.90502 A11 1.93263 -0.00000 0.00001 -0.00002 -0.00001 1.93261 A12 1.91915 0.00000 -0.00001 -0.00002 -0.00003 1.91913 A13 1.90643 -0.00000 0.00002 -0.00003 -0.00001 1.90642 A14 1.92672 -0.00000 0.00000 -0.00002 -0.00002 1.92670 A15 1.93971 0.00000 0.00002 -0.00001 0.00001 1.93971 A16 1.97003 0.00000 0.00001 -0.00000 0.00001 1.97004 A17 1.85523 -0.00000 -0.00002 0.00000 -0.00002 1.85521 A18 1.91855 -0.00000 0.00000 -0.00003 -0.00002 1.91853 A19 1.90361 -0.00000 -0.00001 -0.00001 -0.00002 1.90360 A20 1.87349 0.00000 -0.00001 0.00005 0.00004 1.87354 A21 1.94752 -0.00002 0.00000 -0.00005 -0.00005 1.94747 A22 1.89356 0.00000 -0.00000 0.00001 0.00000 1.89356 A23 1.87773 0.00001 -0.00002 0.00006 0.00004 1.87777 A24 1.89245 0.00001 0.00003 -0.00001 0.00001 1.89246 A25 1.94414 0.00000 0.00000 0.00001 0.00001 1.94415 A26 1.90761 -0.00000 -0.00001 -0.00000 -0.00001 1.90760 A27 2.15019 0.00001 -0.00000 0.00004 0.00003 2.15022 A28 2.10419 -0.00001 0.00001 -0.00003 -0.00002 2.10417 A29 2.02879 -0.00000 -0.00001 -0.00001 -0.00002 2.02877 A30 1.92094 0.00001 0.00004 0.00000 0.00004 1.92098 A31 1.93123 -0.00000 -0.00001 -0.00000 -0.00001 1.93122 A32 1.92101 -0.00000 -0.00001 -0.00001 -0.00002 1.92099 A33 1.90068 -0.00000 -0.00001 0.00000 -0.00000 1.90068 A34 1.89729 -0.00000 -0.00001 -0.00001 -0.00001 1.89728 A35 1.89204 0.00000 -0.00001 0.00001 -0.00000 1.89204 A36 1.98157 0.00000 -0.00000 0.00002 0.00001 1.98158 A37 2.10993 -0.00001 -0.00000 -0.00003 -0.00003 2.10989 A38 2.19140 0.00001 0.00001 0.00001 0.00002 2.19142 A39 2.08296 -0.00000 0.00001 -0.00001 -0.00000 2.08295 A40 2.04141 -0.00000 -0.00001 -0.00000 -0.00001 2.04140 A41 2.15881 0.00001 0.00000 0.00002 0.00002 2.15883 A42 2.13419 0.00000 0.00001 0.00000 0.00001 2.13419 A43 2.05264 0.00000 0.00002 -0.00000 0.00002 2.05266 A44 2.09633 -0.00000 -0.00003 0.00000 -0.00003 2.09630 A45 1.99956 -0.00000 0.00000 -0.00001 -0.00000 1.99955 A46 2.07471 -0.00000 0.00003 -0.00003 -0.00000 2.07471 A47 2.20891 0.00000 -0.00003 0.00003 0.00000 2.20891 A48 2.04941 -0.00000 -0.00000 0.00000 -0.00000 2.04941 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12246 0.00000 0.00000 -0.00000 0.00000 2.12246 A51 2.06798 0.00000 -0.00001 0.00001 0.00000 2.06798 A52 2.12223 -0.00000 -0.00000 0.00000 -0.00000 2.12223 A53 2.09298 -0.00000 0.00001 -0.00001 -0.00000 2.09297 A54 1.92886 0.00000 -0.00001 0.00002 0.00002 1.92887 A55 2.14412 -0.00001 -0.00000 -0.00005 -0.00005 2.14407 A56 2.21018 0.00001 0.00001 0.00003 0.00004 2.21022 A57 1.92347 0.00001 -0.00000 0.00003 0.00003 1.92350 A58 2.10744 -0.00001 -0.00001 -0.00003 -0.00004 2.10740 A59 2.25227 -0.00000 0.00001 0.00000 0.00001 2.25228 A60 2.06968 0.00000 -0.00000 0.00002 0.00001 2.06970 A61 2.08632 -0.00000 -0.00001 0.00000 -0.00001 2.08631 A62 2.12718 -0.00000 0.00001 -0.00002 -0.00001 2.12718 A63 2.12735 0.00001 -0.00003 0.00004 0.00001 2.12736 A64 2.08332 -0.00000 0.00002 -0.00003 -0.00000 2.08331 A65 2.07252 -0.00000 0.00001 -0.00002 -0.00001 2.07251 A66 2.00425 -0.00000 0.00001 -0.00000 0.00000 2.00426 A67 2.12245 0.00000 -0.00001 0.00001 -0.00000 2.12245 A68 2.15647 -0.00000 0.00001 -0.00001 -0.00000 2.15647 A69 2.10983 0.00000 -0.00000 0.00001 0.00000 2.10984 A70 2.10007 0.00000 0.00001 -0.00000 0.00001 2.10008 A71 2.07325 -0.00000 -0.00001 -0.00001 -0.00002 2.07324 A72 2.10895 0.00001 0.00001 0.00001 0.00002 2.10896 A73 2.07123 -0.00000 0.00002 -0.00003 -0.00001 2.07122 A74 2.10301 -0.00000 -0.00003 0.00002 -0.00001 2.10300 A75 2.09232 -0.00000 -0.00001 0.00000 -0.00001 2.09230 A76 2.10076 0.00000 -0.00001 0.00002 0.00000 2.10077 A77 2.09010 0.00000 0.00003 -0.00002 0.00001 2.09011 A78 2.09297 -0.00000 -0.00002 0.00001 -0.00002 2.09295 A79 2.10037 0.00000 -0.00000 0.00002 0.00001 2.10038 A80 2.08985 -0.00000 0.00003 -0.00002 0.00001 2.08985 A81 2.08977 0.00000 0.00003 -0.00001 0.00002 2.08979 A82 2.09514 0.00000 -0.00001 0.00001 -0.00001 2.09514 A83 2.09827 -0.00001 -0.00002 0.00001 -0.00001 2.09826 A84 3.14084 -0.00003 -0.00008 -0.00034 -0.00042 3.14042 A85 3.14117 -0.00000 0.00005 -0.00035 -0.00030 3.14087 D1 0.00645 0.00000 -0.00001 0.00005 0.00005 0.00650 D2 3.12355 0.00000 -0.00003 0.00003 0.00000 3.12355 D3 -0.00461 -0.00000 -0.00001 -0.00001 -0.00001 -0.00463 D4 3.13189 0.00000 0.00002 0.00001 0.00003 3.13193 D5 -2.78763 0.00001 -0.00014 0.00027 0.00013 -2.78750 D6 -0.70835 0.00001 -0.00016 0.00030 0.00013 -0.70822 D7 1.41612 0.00000 -0.00016 0.00028 0.00012 1.41625 D8 3.10914 0.00000 0.00008 0.00009 0.00017 3.10930 D9 0.00074 0.00000 -0.00003 0.00009 0.00005 0.00079 D10 -0.99290 0.00000 0.00013 -0.00003 0.00010 -0.99280 D11 1.09091 -0.00000 0.00016 -0.00008 0.00009 1.09100 D12 -3.13041 0.00000 0.00014 -0.00004 0.00009 -3.13032 D13 2.10755 0.00000 0.00027 -0.00003 0.00024 2.10778 D14 -2.09182 -0.00000 0.00030 -0.00008 0.00023 -2.09160 D15 -0.02996 0.00000 0.00028 -0.00005 0.00023 -0.02973 D16 -0.00588 -0.00000 0.00004 -0.00014 -0.00010 -0.00598 D17 -3.14092 -0.00000 0.00003 -0.00010 -0.00007 -3.14099 D18 -3.10975 -0.00000 -0.00009 -0.00014 -0.00023 -3.10999 D19 0.03840 -0.00000 -0.00010 -0.00010 -0.00020 0.03820 D20 -0.00635 -0.00000 0.00001 -0.00009 -0.00007 -0.00642 D21 -3.12210 -0.00000 0.00004 -0.00006 -0.00002 -3.12212 D22 0.00271 0.00000 -0.00002 0.00008 0.00006 0.00278 D23 -3.13349 0.00000 -0.00001 0.00004 0.00002 -3.13346 D24 0.00466 0.00000 0.00002 -0.00000 0.00001 0.00468 D25 3.14105 -0.00000 0.00003 -0.00006 -0.00003 3.14102 D26 0.00808 0.00000 -0.00003 0.00013 0.00010 0.00819 D27 -3.14037 0.00000 -0.00002 0.00009 0.00007 -3.14030 D28 -0.00806 -0.00000 0.00001 -0.00008 -0.00007 -0.00813 D29 3.13885 -0.00000 -0.00001 -0.00002 -0.00003 3.13883 D30 -0.90414 -0.00000 -0.00012 0.00003 -0.00009 -0.90423 D31 1.26064 -0.00000 -0.00010 -0.00001 -0.00011 1.26053 D32 -2.97327 0.00000 -0.00011 0.00005 -0.00006 -2.97333 D33 -2.97429 -0.00000 -0.00010 -0.00003 -0.00013 -2.97442 D34 -0.80951 -0.00000 -0.00008 -0.00008 -0.00015 -0.80966 D35 1.23976 0.00000 -0.00009 -0.00002 -0.00011 1.23966 D36 1.19205 0.00000 -0.00011 0.00003 -0.00009 1.19196 D37 -2.92636 -0.00000 -0.00009 -0.00002 -0.00011 -2.92647 D38 -0.87708 0.00000 -0.00010 0.00004 -0.00006 -0.87715 D39 1.16484 -0.00000 0.00006 -0.00006 -0.00000 1.16484 D40 -0.91963 -0.00000 0.00005 -0.00003 0.00002 -0.91961 D41 -3.01940 -0.00000 0.00004 -0.00002 0.00002 -3.01938 D42 -3.06786 0.00000 0.00003 0.00002 0.00005 -3.06781 D43 1.13086 0.00000 0.00002 0.00005 0.00007 1.13092 D44 -0.96892 0.00000 0.00001 0.00006 0.00007 -0.96885 D45 -0.96321 -0.00000 0.00006 -0.00005 0.00001 -0.96320 D46 -3.04768 0.00000 0.00004 -0.00002 0.00002 -3.04765 D47 1.13574 0.00000 0.00003 -0.00001 0.00003 1.13576 D48 -3.08655 0.00000 0.00013 -0.00004 0.00009 -3.08646 D49 0.06283 0.00000 0.00008 0.00007 0.00014 0.06297 D50 1.13736 -0.00000 0.00014 -0.00008 0.00006 1.13742 D51 -1.99645 -0.00000 0.00008 0.00003 0.00011 -1.99634 D52 -0.97489 -0.00000 0.00013 -0.00003 0.00011 -0.97478 D53 2.17449 -0.00000 0.00008 0.00008 0.00016 2.17465 D54 1.12501 0.00000 0.00004 -0.00009 -0.00005 1.12496 D55 -0.97653 0.00000 0.00003 -0.00009 -0.00007 -0.97660 D56 -3.06736 0.00000 0.00005 -0.00010 -0.00005 -3.06740 D57 -1.06873 -0.00000 0.00001 -0.00005 -0.00005 -1.06878 D58 3.11291 -0.00000 -0.00000 -0.00006 -0.00006 3.11285 D59 1.02209 -0.00000 0.00002 -0.00007 -0.00005 1.02204 D60 -3.11841 -0.00000 0.00003 -0.00010 -0.00007 -3.11849 D61 1.06323 -0.00000 0.00001 -0.00010 -0.00009 1.06314 D62 -1.02760 -0.00000 0.00004 -0.00011 -0.00007 -1.02767 D63 1.93865 0.00000 -0.00006 0.00010 0.00005 1.93869 D64 -1.23055 0.00000 -0.00008 0.00008 -0.00001 -1.23056 D65 -2.16817 0.00000 -0.00002 0.00006 0.00004 -2.16813 D66 0.94581 0.00000 -0.00005 0.00004 -0.00001 0.94580 D67 -0.09984 -0.00000 -0.00004 0.00007 0.00003 -0.09981 D68 3.01415 -0.00000 -0.00006 0.00004 -0.00002 3.01413 D69 0.00177 0.00000 -0.00002 0.00003 0.00001 0.00179 D70 -3.13926 0.00000 -0.00003 0.00008 0.00004 -3.13922 D71 3.13589 -0.00000 0.00003 -0.00007 -0.00004 3.13585 D72 -0.00514 0.00000 0.00002 -0.00003 -0.00001 -0.00515 D73 3.13854 -0.00000 0.00004 -0.00007 -0.00003 3.13851 D74 0.00588 -0.00000 0.00004 -0.00006 -0.00002 0.00585 D75 0.00421 0.00000 -0.00001 0.00004 0.00002 0.00423 D76 -3.12845 0.00000 -0.00001 0.00004 0.00003 -3.12843 D77 -3.13881 0.00000 -0.00003 0.00005 0.00002 -3.13879 D78 0.00295 0.00000 -0.00002 0.00005 0.00003 0.00298 D79 0.00223 -0.00000 -0.00001 0.00001 -0.00000 0.00223 D80 -3.13919 0.00000 -0.00001 0.00000 -0.00000 -3.13919 D81 -0.00052 -0.00000 -0.00000 -0.00002 -0.00002 -0.00054 D82 -3.14138 0.00000 0.00001 -0.00001 -0.00000 -3.14138 D83 3.13193 -0.00000 -0.00000 -0.00002 -0.00002 3.13191 D84 -0.00893 -0.00000 0.00001 -0.00002 -0.00001 -0.00894 D85 0.00220 -0.00000 0.00002 -0.00004 -0.00002 0.00217 D86 -3.13377 -0.00000 -0.00002 -0.00006 -0.00008 -3.13384 D87 3.13791 0.00000 0.00001 0.00001 0.00002 3.13793 D88 0.00194 -0.00000 -0.00002 -0.00001 -0.00003 0.00191 D89 -3.03397 -0.00000 -0.00018 -0.00019 -0.00037 -3.03434 D90 0.10846 -0.00000 -0.00018 -0.00022 -0.00041 0.10805 D91 0.11373 -0.00000 -0.00017 -0.00025 -0.00042 0.11331 D92 -3.02703 -0.00000 -0.00017 -0.00028 -0.00045 -3.02748 D93 3.14149 0.00000 -0.00001 0.00000 -0.00000 3.14149 D94 0.00185 -0.00000 -0.00000 0.00001 0.00001 0.00186 D95 -0.00027 -0.00000 -0.00001 0.00001 -0.00001 -0.00028 D96 -3.13992 -0.00000 -0.00001 0.00001 0.00000 -3.13991 D97 3.14089 0.00000 0.00001 0.00000 0.00002 3.14091 D98 -0.00267 0.00000 0.00001 -0.00000 0.00001 -0.00266 D99 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D100 3.13821 -0.00000 -0.00000 -0.00001 -0.00001 3.13819 D101 -3.13552 -0.00000 -0.00002 -0.00003 -0.00004 -3.13556 D102 0.01487 -0.00000 -0.00004 -0.00004 -0.00008 0.01479 D103 0.00524 -0.00000 -0.00001 0.00000 -0.00001 0.00523 D104 -3.12756 -0.00000 -0.00004 -0.00001 -0.00005 -3.12760 D105 3.13641 0.00000 0.00002 0.00002 0.00004 3.13645 D106 -0.00324 0.00000 0.00002 0.00003 0.00005 -0.00319 D107 -0.00437 0.00000 0.00001 -0.00001 0.00001 -0.00436 D108 3.13916 0.00000 0.00002 0.00000 0.00002 3.13918 D109 -0.00253 -0.00000 0.00000 -0.00001 -0.00000 -0.00253 D110 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14005 D111 3.13040 0.00000 0.00003 0.00001 0.00004 3.13044 D112 -0.00711 0.00000 0.00002 0.00002 0.00003 -0.00708 D113 0.00080 0.00000 -0.00001 0.00002 0.00001 0.00081 D114 -3.13962 -0.00000 -0.00000 -0.00000 -0.00001 -3.13962 D115 3.14042 0.00000 -0.00001 0.00001 -0.00000 3.14042 D116 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 D117 -0.00113 0.00000 0.00000 0.00001 0.00002 -0.00111 D118 -3.14100 0.00000 -0.00000 0.00003 0.00002 -3.14098 D119 3.13641 0.00000 0.00001 0.00001 0.00002 3.13643 D120 -0.00347 0.00000 0.00001 0.00002 0.00003 -0.00344 D121 0.00199 -0.00000 -0.00000 -0.00002 -0.00002 0.00196 D122 -3.14133 -0.00000 0.00000 -0.00003 -0.00003 -3.14136 D123 -3.14077 -0.00000 -0.00001 0.00000 -0.00001 -3.14078 D124 -0.00090 -0.00000 0.00000 -0.00001 -0.00001 -0.00091 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001672 0.000006 NO RMS Displacement 0.000282 0.000004 NO Predicted change in Energy=-2.114637D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741252 -1.734376 2.573966 2 9 0 -3.567825 -1.080245 1.756283 3 9 0 -7.014914 -1.103189 -1.407651 4 8 0 -0.869364 0.254851 -1.276519 5 7 0 -2.101815 2.040054 0.700852 6 7 0 1.542232 -1.030041 0.243695 7 7 0 -1.793067 2.733038 -0.416834 8 7 0 -3.458745 3.759795 0.705425 9 7 0 8.625763 0.996624 -1.659427 10 6 0 -1.554032 -0.222723 -0.148055 11 6 0 -0.890847 -1.577406 0.259895 12 6 0 -1.412913 0.801927 1.002490 13 6 0 -3.035200 -0.462319 -0.472241 14 6 0 -0.803489 -2.531170 -0.934625 15 6 0 0.471320 -1.400090 0.875396 16 6 0 -3.968243 -0.876361 0.479070 17 6 0 -3.516863 -0.278488 -1.770559 18 6 0 2.643022 -0.980489 1.069046 19 6 0 -5.306108 -1.098166 0.197335 20 6 0 -4.851018 -0.488797 -2.104913 21 6 0 -3.097341 2.664352 1.352017 22 6 0 2.394529 -1.329842 2.373973 23 6 0 -5.726070 -0.895400 -1.109330 24 6 0 3.935930 -0.567116 0.504045 25 6 0 -2.636878 3.752310 -0.369149 26 6 0 5.121232 -0.615168 1.252804 27 6 0 3.992939 -0.109691 -0.820613 28 6 0 6.326989 -0.213891 0.701845 29 6 0 5.194394 0.293252 -1.381952 30 6 0 6.371667 0.244975 -0.622866 31 6 0 7.614318 0.659256 -1.195207 32 1 0 -1.539084 -2.019090 1.023557 33 1 0 -0.351065 1.021015 1.141850 34 1 0 -1.825837 0.413623 1.933582 35 1 0 -0.141813 -2.117032 -1.696562 36 1 0 -1.791833 -2.691368 -1.373093 37 1 0 -0.407162 -3.498279 -0.614170 38 1 0 -1.043755 1.214253 -1.337721 39 1 0 -2.808032 0.031045 -2.530315 40 1 0 -5.993375 -1.417413 0.971554 41 1 0 -5.212870 -0.342933 -3.116392 42 1 0 -3.514713 2.294567 2.278356 43 1 0 3.077198 -1.365986 3.210770 44 1 0 -2.649922 4.513606 -1.136917 45 1 0 5.108794 -0.976999 2.275865 46 1 0 3.076386 -0.075190 -1.399018 47 1 0 7.238816 -0.255925 1.288102 48 1 0 5.229009 0.647457 -2.406865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434483 0.000000 3 F 8.741269 4.679041 0.000000 4 O 4.623564 4.273413 6.295177 0.000000 5 N 5.083100 3.605466 6.201961 2.935282 0.000000 6 N 2.562775 5.329458 8.715335 3.126947 4.786811 7 N 5.943522 4.734272 6.554849 2.780953 1.350842 8 N 7.163612 4.954008 6.384360 4.787236 2.190614 9 N 9.356574 12.832148 15.783010 9.531751 11.033611 10 C 3.868180 2.901242 5.673010 1.403666 2.478078 11 C 2.836073 3.106856 6.364730 2.391275 3.840170 12 C 3.680054 2.958787 6.389105 2.405955 1.448630 13 C 5.015885 2.373150 4.138095 2.419099 2.917058 14 C 3.915523 4.121616 6.390985 2.807694 5.025587 15 C 1.752071 4.146438 7.832251 3.027705 4.299544 16 C 5.225336 1.353949 3.590734 3.736949 3.469614 17 C 6.255083 3.617185 3.612229 2.745501 3.672312 18 C 2.539658 6.249550 9.971200 4.400523 5.636730 19 C 6.528683 2.335009 2.344360 4.866990 4.513253 20 C 7.397084 4.111597 2.355017 4.134345 4.671779 21 C 5.964626 3.795628 6.095696 4.204615 1.343443 22 C 1.713759 5.999459 10.143455 5.146877 5.862818 23 C 7.489780 3.592204 1.339139 4.993858 5.002886 24 C 3.981587 7.624810 11.129373 5.190076 6.579546 25 C 7.083602 5.360757 6.619786 4.022393 2.088784 26 C 4.709811 8.716048 12.433915 6.560614 7.715391 27 C 4.973553 8.046584 11.068175 4.897217 6.639449 28 C 6.084173 9.988481 13.536883 7.478044 8.724964 29 C 6.292140 9.408055 12.288935 6.064797 7.786145 30 C 6.770460 10.305826 13.477166 7.270481 8.762102 31 C 8.196046 11.695190 14.736546 8.493705 9.995243 32 H 2.772141 2.352467 6.060888 3.302981 4.110651 33 H 3.291852 3.891062 7.444400 2.589237 2.073173 34 H 3.407923 2.301651 6.355398 3.353326 2.059384 35 H 4.377630 4.973391 6.953479 2.516266 5.183682 36 H 4.786610 3.942443 5.459312 3.088767 5.175296 37 H 3.820265 4.632033 7.073080 3.839052 5.939215 38 H 5.213632 4.605270 6.405480 0.977041 2.440741 39 H 6.462803 4.493014 4.499413 2.319596 3.869794 40 H 6.929892 2.571532 2.608236 5.840016 5.212639 41 H 8.352715 5.195456 2.597143 4.754841 5.470708 42 H 5.867964 3.415368 6.114147 4.878057 2.132973 43 H 2.449055 6.808341 11.101784 6.191787 6.687523 44 H 8.019227 6.364301 7.118627 4.618103 3.129901 45 H 4.442736 8.692775 12.671563 7.062242 7.973465 46 H 4.897994 7.423718 10.143530 3.961424 5.974736 47 H 6.786575 10.848142 14.531131 8.519435 9.636585 48 H 7.114897 9.884384 12.408741 6.214659 8.083205 6 7 8 9 10 6 N 0.000000 7 N 5.071616 0.000000 8 N 6.940137 2.255699 0.000000 9 N 7.609576 10.635374 12.619943 0.000000 10 C 3.223675 2.977567 4.496311 10.363362 0.000000 11 C 2.493942 4.455547 5.939555 10.043669 1.562499 12 C 3.558758 2.426559 3.608692 10.387431 1.547119 13 C 4.667736 3.428742 4.403696 11.811688 1.535045 14 C 3.023944 5.381381 7.022563 10.093635 2.551653 15 C 1.297241 4.886722 6.488352 8.869301 2.556500 16 C 5.517641 4.308340 4.669557 12.910857 2.578555 17 C 5.496954 3.724692 4.737257 12.209898 2.547221 18 C 1.376734 5.973024 7.735249 6.866347 4.435178 19 C 6.848836 5.234194 5.222135 14.210304 3.868303 20 C 6.832463 4.751935 5.280810 13.565712 3.843202 21 C 6.033454 2.198792 1.322380 12.218072 3.601004 22 C 2.313952 6.467732 7.934058 7.778755 4.814298 23 C 7.394391 5.395704 5.486797 14.486457 4.333872 24 C 2.451911 6.675361 8.569943 5.396334 5.539271 25 C 6.380551 1.324087 1.352860 11.666435 4.125813 26 C 3.741612 7.861661 9.646550 4.833290 6.831952 27 C 2.825909 6.459259 8.534009 4.836383 5.588739 28 C 4.875438 8.710405 10.561760 3.510742 7.926720 29 C 4.210952 7.463821 9.552533 3.513690 6.879679 30 C 5.069520 8.537903 10.524035 2.592370 7.953671 31 C 6.464858 9.664644 11.654976 1.162901 9.270008 32 H 3.328801 4.972118 6.097690 10.936958 2.144722 33 H 2.932249 2.727616 4.165220 9.403785 2.158209 34 H 4.035316 3.302305 3.920667 11.067318 2.193633 35 H 2.789652 5.280864 7.163007 9.304119 2.825003 36 H 4.060789 5.508050 6.979709 11.054844 2.766130 37 H 3.260103 6.386626 7.983304 10.143493 3.501691 38 H 3.771613 1.927748 4.060346 9.677315 1.934060 39 H 5.267432 3.577391 4.979661 11.507496 2.704086 40 H 7.580582 6.066008 5.770500 15.048882 4.731657 41 H 7.575864 5.333316 5.875000 13.979446 4.713021 42 H 6.384791 3.228060 2.150381 12.828949 4.008552 43 H 3.357456 7.326732 8.675767 7.751601 5.834127 44 H 7.086062 2.103127 2.148639 11.822996 4.961013 45 H 4.105227 8.285572 9.914950 5.634783 7.130047 46 H 2.442104 5.706348 7.864078 5.657931 4.798692 47 H 5.843039 9.665176 11.441299 3.490046 8.909423 48 H 4.840640 7.590747 9.739100 3.495500 7.202019 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.525409 2.530803 0.000000 14 C 1.531070 3.902992 3.078064 0.000000 15 C 1.505251 2.900925 3.871850 2.486093 0.000000 16 C 3.163838 3.101666 1.395347 3.840911 4.487882 17 C 3.564533 3.644682 1.396934 3.624329 4.915757 18 C 3.674135 4.430807 5.906460 4.277587 2.220328 19 C 4.441634 4.406313 2.451460 4.858848 5.824911 20 C 4.739234 4.810663 2.442030 4.682237 6.167655 21 C 4.904474 2.535369 3.620477 6.122413 5.429751 22 C 3.914628 4.574060 6.191566 4.755768 2.439140 23 C 5.071419 5.093527 2.798968 5.190189 6.526981 24 C 4.937415 5.543721 7.039941 5.328168 3.582634 25 C 5.643598 3.476240 4.234665 6.569871 6.144673 26 C 6.169025 6.690730 8.338257 6.599866 4.730774 27 C 5.212778 5.777369 7.045598 5.374224 4.116233 28 C 7.358780 7.812065 9.438791 7.674082 5.977127 29 C 6.574586 7.042785 8.314126 6.644702 5.501859 30 C 7.539526 7.971929 9.434622 7.699808 6.305959 31 C 8.913911 9.291993 10.732793 9.005898 7.716911 32 H 1.094749 2.823916 2.626654 2.153556 2.108753 33 H 2.796605 1.093134 3.465566 4.139378 2.570809 34 H 2.763988 1.090054 2.831575 4.235990 3.112272 35 H 2.163324 4.173835 3.550876 1.090813 2.739508 36 H 2.172404 4.241472 2.706687 1.093042 3.441651 37 H 2.165109 4.702861 4.017933 1.093191 2.718995 38 H 3.220111 2.404761 2.743319 3.774706 3.745413 39 H 3.748065 3.875736 2.128540 3.623447 4.939754 40 H 5.154401 5.089898 3.427470 5.639937 6.465433 41 H 5.621665 5.719752 3.427540 5.384340 7.025807 42 H 5.094215 2.876346 3.923790 6.400134 5.613131 43 H 4.949519 5.453205 7.193232 5.796696 3.499391 44 H 6.491985 4.459127 5.034885 7.285541 6.983076 45 H 6.357697 6.878861 8.610553 6.904910 4.862765 46 H 4.554951 5.166273 6.193567 4.615293 3.703334 47 H 8.300298 8.720840 10.425776 8.648464 6.875933 48 H 7.036637 7.467442 8.559879 6.975829 6.131989 16 17 18 19 20 16 C 0.000000 17 C 2.371082 0.000000 18 C 6.638355 6.819117 0.000000 19 C 1.385082 2.783142 7.997650 0.000000 20 C 2.757982 1.391399 8.153307 2.424620 0.000000 21 C 3.749287 4.311240 6.805638 4.513146 4.996809 22 C 6.654411 7.295687 1.373547 8.005700 8.559540 23 C 2.369247 2.387132 8.648368 1.387392 1.386444 24 C 7.910260 7.797516 1.470276 9.262362 9.166419 25 C 4.890460 4.357253 7.234994 5.565322 5.089428 26 C 9.126086 9.158098 2.511722 10.491745 10.523117 27 C 8.102925 7.571527 2.480196 9.406677 8.944759 28 C 10.318929 10.149797 3.780756 11.677560 11.528282 29 C 9.422597 8.738644 3.760226 10.709376 10.101711 30 C 10.458747 9.968663 4.274004 11.783343 11.343876 31 C 11.803264 11.185418 5.703453 13.113547 12.551103 32 H 2.739181 3.840363 4.309383 3.964998 4.806040 33 H 4.138030 4.493675 3.602204 5.471333 5.750702 34 H 2.893021 4.130284 4.760428 4.172810 5.125965 35 H 4.573205 3.844045 4.086028 5.594182 4.999450 36 H 3.385487 2.992607 5.344071 4.165893 3.839986 37 H 4.555319 4.623260 4.298385 5.515320 5.570202 38 H 4.027906 2.920940 4.919526 5.086387 4.240780 39 H 3.350504 1.084196 6.610038 3.867244 2.150579 40 H 2.153239 3.866452 8.647993 1.083361 3.410566 41 H 3.842002 2.166070 8.924091 3.399979 1.084114 42 H 3.673949 4.797325 7.078568 4.364674 5.361517 43 H 7.572329 8.335342 2.219031 8.912482 9.585538 44 H 5.779371 4.910933 7.941449 6.350397 5.550304 45 H 9.253713 9.553189 2.745260 10.620977 10.891621 46 H 7.334568 6.606838 2.664340 8.594244 7.969510 47 H 11.253340 11.182153 4.657714 12.620391 12.559095 48 H 9.759103 8.817740 4.628119 10.991713 10.148359 21 22 23 24 25 21 C 0.000000 22 C 6.867213 0.000000 23 C 5.063623 8.846822 0.000000 24 C 7.786421 2.540531 9.801275 0.000000 25 C 2.087605 7.659507 5.629580 7.913388 0.000000 26 C 8.849297 3.033593 11.105051 1.402815 9.049524 27 C 7.917558 3.774793 9.754990 1.402571 7.685919 28 C 9.875475 4.416514 12.207417 2.425089 9.860461 29 C 9.047076 4.957887 10.988346 2.425067 8.620886 30 C 9.970740 5.222903 12.161099 2.803968 9.670556 31 C 11.191444 6.628857 13.430944 4.233436 10.739478 32 H 4.946785 4.215685 4.831432 5.688049 6.037702 33 H 3.207299 3.818762 6.134422 4.615980 3.868855 34 H 2.649665 4.587494 5.117096 6.016924 4.136084 35 H 6.394577 4.860243 5.746403 4.885990 6.514334 36 H 6.149335 5.780994 4.332816 6.390881 6.575940 37 H 7.005782 4.634716 5.942302 5.357665 7.589645 38 H 3.681670 5.663116 5.140707 5.600235 3.149271 39 H 4.700055 7.278098 3.375269 7.419310 4.306710 40 H 5.019221 8.504786 2.161951 9.976606 6.307900 41 H 5.786701 9.433484 2.144036 9.841664 5.563640 42 H 1.081223 6.932865 5.151931 8.176153 3.147204 43 H 7.604178 1.080542 9.817445 2.949911 8.465426 44 H 3.132846 8.480491 6.222603 8.478204 1.081300 45 H 9.025164 2.738860 11.351673 2.164015 9.452931 46 H 7.293024 4.034171 8.845331 2.145334 6.953544 47 H 10.740962 5.079324 13.200185 3.408906 10.786184 48 H 9.355489 5.899186 11.139019 3.408906 8.698539 26 27 28 29 30 26 C 0.000000 27 C 2.414044 0.000000 28 C 1.385073 2.788642 0.000000 29 C 2.787923 1.385987 2.425319 0.000000 30 C 2.412793 2.413138 1.402645 1.401611 0.000000 31 C 3.719192 3.721019 2.453244 2.454560 1.429470 32 H 6.810534 6.135964 8.076964 7.514861 8.391465 33 H 5.712744 4.898992 6.805512 6.136068 6.993681 34 H 7.055752 6.458916 8.269191 7.764721 8.588535 35 H 6.217234 4.678983 7.156794 5.863750 7.011228 36 H 7.680912 6.358764 8.738337 7.597066 8.707909 37 H 6.508538 5.557521 7.607095 6.807542 7.743678 38 H 6.932868 5.233404 7.779928 6.305926 7.512589 39 H 8.809246 7.013993 9.693063 8.088654 9.378220 40 H 11.147071 10.229784 12.381946 11.559912 12.577757 41 H 11.223085 9.490623 12.155818 10.569965 11.864434 42 H 9.170488 8.470472 10.277978 9.656690 10.505161 43 H 2.928385 4.320753 4.264173 5.322470 5.305232 44 H 9.612801 8.099539 10.310926 8.910933 9.993724 45 H 1.085233 3.403752 2.131636 3.873047 3.389795 46 H 3.391922 1.084349 3.872891 2.149884 3.400558 47 H 2.148130 3.873471 1.084847 3.407410 2.157463 48 H 3.872856 2.148799 3.407573 1.084945 2.156458 31 32 33 34 35 31 C 0.000000 32 H 9.791896 0.000000 33 H 8.309033 3.266132 0.000000 34 H 9.948175 2.613133 1.780651 0.000000 35 H 8.253284 3.059577 4.236473 4.734775 0.000000 36 H 9.986691 2.501954 4.709834 4.536102 1.776811 37 H 9.053554 2.480202 4.848791 4.879207 1.774775 38 H 8.677013 4.034289 2.581749 3.457467 3.469830 39 H 10.526279 4.294566 4.527861 4.586660 3.523933 40 H 13.934731 4.495045 6.149033 4.652587 6.469087 41 H 13.008923 5.783198 6.605310 6.127528 5.556884 42 H 11.772646 4.907673 3.594753 2.551298 6.829248 43 H 6.640760 5.149806 4.661672 5.370099 5.916757 44 H 10.964216 6.969773 4.761903 5.188154 7.111201 45 H 4.582938 6.844597 5.923521 7.080967 6.681970 46 H 4.601497 5.563289 4.405121 5.947852 3.822886 47 H 2.673084 8.957135 7.697938 9.112238 8.175918 48 H 2.675435 8.042721 6.623454 8.286435 6.082159 36 37 38 39 40 36 H 0.000000 37 H 1.773241 0.000000 38 H 3.976776 4.810066 0.000000 39 H 3.127836 4.678880 2.436173 0.000000 40 H 4.977277 6.168493 6.062768 4.950508 0.000000 41 H 4.500858 6.269940 4.792705 2.503316 4.298255 42 H 6.415679 7.181966 4.510955 5.361552 4.650838 43 H 6.817323 5.596213 6.657977 8.339526 9.343020 44 H 7.259735 8.336279 3.675028 4.696798 7.127505 45 H 7.992034 6.718253 7.464144 9.316204 11.187196 46 H 5.526718 4.946577 4.317636 5.993121 9.470045 47 H 9.724504 8.520122 8.812341 10.751829 13.286841 48 H 7.842746 7.222694 6.388419 8.061590 11.900392 41 42 43 44 45 41 H 0.000000 42 H 6.240468 0.000000 43 H 10.478780 7.597521 0.000000 44 H 5.837208 4.163663 9.288267 0.000000 45 H 11.662556 9.223232 2.269965 10.099084 0.000000 46 H 8.469523 7.910841 4.787097 7.342776 4.295196 47 H 13.208014 11.096125 4.716774 11.243500 2.456139 48 H 10.512713 10.055692 6.343664 8.867775 4.957950 46 47 48 46 H 0.000000 47 H 4.957732 0.000000 48 H 2.484303 4.302116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740944 0.0627367 0.0596686 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0429175822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.000005 -0.000001 -0.000012 Rot= 1.000000 -0.000010 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 823. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2790 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3158 598. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887625 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003970 -0.000000283 0.000006523 2 9 -0.000000282 -0.000001714 0.000003566 3 9 -0.000002003 0.000000567 -0.000001646 4 8 -0.000013380 0.000002450 0.000004222 5 7 -0.000009550 -0.000001003 -0.000002230 6 7 -0.000009482 0.000002922 0.000005967 7 7 0.000003000 0.000004516 0.000005219 8 7 -0.000005476 -0.000007792 0.000000361 9 7 -0.000001135 -0.000007378 -0.000005524 10 6 0.000004986 0.000003149 -0.000006757 11 6 0.000004146 0.000001147 0.000002820 12 6 -0.000002610 -0.000001289 -0.000006742 13 6 -0.000000300 -0.000002846 0.000012594 14 6 -0.000000728 0.000002758 0.000003296 15 6 0.000001377 -0.000000144 -0.000018883 16 6 0.000008146 0.000002351 -0.000012004 17 6 -0.000002987 0.000000853 -0.000003047 18 6 0.000011628 0.000001624 0.000003967 19 6 -0.000009810 -0.000000440 -0.000007478 20 6 0.000004901 0.000001312 -0.000002015 21 6 0.000005591 0.000006983 0.000009760 22 6 -0.000004376 -0.000003470 -0.000004582 23 6 0.000001179 -0.000002751 0.000010081 24 6 -0.000002804 -0.000002166 -0.000002622 25 6 0.000009073 -0.000001952 -0.000005786 26 6 -0.000005517 0.000002580 -0.000002915 27 6 0.000000895 -0.000003648 0.000008999 28 6 0.000003180 0.000001331 -0.000007266 29 6 0.000001629 0.000000415 -0.000001075 30 6 -0.000003266 -0.000008113 -0.000001097 31 6 0.000005280 0.000018004 0.000010146 32 1 -0.000001747 -0.000001535 -0.000000121 33 1 0.000000048 0.000001882 0.000000133 34 1 0.000001995 -0.000001559 0.000000347 35 1 -0.000000333 -0.000000145 -0.000000753 36 1 -0.000001044 -0.000000884 -0.000002360 37 1 0.000001609 -0.000001418 -0.000002246 38 1 0.000005719 -0.000003299 0.000004431 39 1 -0.000000681 0.000001447 0.000000314 40 1 0.000001766 -0.000000148 -0.000000106 41 1 0.000000146 0.000000745 0.000001140 42 1 -0.000000232 -0.000004185 0.000001680 43 1 -0.000000471 -0.000002194 -0.000000599 44 1 -0.000001244 0.000000951 0.000001680 45 1 0.000000791 0.000000780 0.000000826 46 1 -0.000001880 0.000001258 -0.000000650 47 1 -0.000000693 -0.000000152 -0.000001167 48 1 0.000000974 0.000000481 0.000001599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018883 RMS 0.000004853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016803 RMS 0.000002592 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= -1.81D-08 DEPred=-2.11D-08 R= 8.55D-01 Trust test= 8.55D-01 RLast= 1.30D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00172 0.00347 0.00458 0.00701 0.00719 Eigenvalues --- 0.00911 0.00997 0.01263 0.01483 0.01598 Eigenvalues --- 0.01687 0.01774 0.01896 0.01967 0.02049 Eigenvalues --- 0.02060 0.02124 0.02133 0.02154 0.02165 Eigenvalues --- 0.02170 0.02172 0.02179 0.02201 0.02207 Eigenvalues --- 0.02221 0.02231 0.02245 0.02261 0.02271 Eigenvalues --- 0.02279 0.02395 0.02479 0.02505 0.02566 Eigenvalues --- 0.02841 0.03859 0.04368 0.04899 0.04945 Eigenvalues --- 0.05426 0.05633 0.05700 0.05837 0.05903 Eigenvalues --- 0.06719 0.08065 0.08174 0.09370 0.12738 Eigenvalues --- 0.14601 0.15598 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16012 0.16068 0.16119 0.16441 0.16956 Eigenvalues --- 0.17854 0.18764 0.19761 0.21968 0.22323 Eigenvalues --- 0.22652 0.22878 0.23496 0.23913 0.24052 Eigenvalues --- 0.24347 0.24617 0.24769 0.24990 0.25001 Eigenvalues --- 0.25015 0.25386 0.25534 0.25809 0.26416 Eigenvalues --- 0.26927 0.27566 0.28677 0.29287 0.30116 Eigenvalues --- 0.31650 0.32797 0.32993 0.34404 0.34451 Eigenvalues --- 0.34492 0.34562 0.34710 0.34833 0.35061 Eigenvalues --- 0.35388 0.35395 0.35401 0.35477 0.35493 Eigenvalues --- 0.35525 0.35613 0.35768 0.35873 0.35974 Eigenvalues --- 0.36253 0.41187 0.41578 0.42210 0.42384 Eigenvalues --- 0.42767 0.43271 0.44870 0.45170 0.46173 Eigenvalues --- 0.46646 0.46724 0.47310 0.47498 0.47561 Eigenvalues --- 0.48109 0.48221 0.48579 0.49421 0.52093 Eigenvalues --- 0.53090 0.53716 0.55446 0.56442 0.60843 Eigenvalues --- 0.62900 0.65465 1.26113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.73582777D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53660 -0.18496 -0.35164 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032054 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31093 0.00001 0.00004 0.00003 0.00007 3.31100 R2 3.23853 -0.00000 -0.00003 -0.00000 -0.00003 3.23850 R3 2.55859 0.00000 -0.00000 0.00001 0.00001 2.55860 R4 2.53061 0.00000 0.00000 -0.00001 -0.00000 2.53060 R5 2.65254 -0.00001 -0.00001 -0.00003 -0.00003 2.65251 R6 1.84634 -0.00000 -0.00000 -0.00001 -0.00001 1.84633 R7 2.55272 0.00000 -0.00002 0.00000 -0.00002 2.55270 R8 2.73751 -0.00000 0.00001 -0.00001 -0.00000 2.73751 R9 2.53874 -0.00000 0.00001 0.00000 0.00001 2.53875 R10 2.45143 -0.00001 0.00001 -0.00001 -0.00000 2.45143 R11 2.60165 0.00001 0.00002 0.00001 0.00003 2.60168 R12 2.50216 -0.00001 -0.00000 -0.00001 -0.00001 2.50215 R13 2.49894 -0.00000 0.00001 -0.00001 0.00001 2.49894 R14 2.55654 0.00001 0.00002 0.00001 0.00003 2.55656 R15 2.19756 -0.00000 0.00001 -0.00000 0.00001 2.19757 R16 2.95270 0.00000 -0.00000 0.00002 0.00002 2.95271 R17 2.92363 -0.00000 0.00000 -0.00001 -0.00001 2.92362 R18 2.90081 -0.00000 -0.00001 0.00000 -0.00001 2.90081 R19 2.89330 -0.00000 -0.00002 0.00000 -0.00002 2.89328 R20 2.84451 -0.00000 -0.00001 -0.00000 -0.00001 2.84450 R21 2.06878 0.00000 -0.00001 0.00000 -0.00000 2.06877 R22 2.06572 0.00000 -0.00000 0.00000 -0.00000 2.06572 R23 2.05990 -0.00000 -0.00001 -0.00000 -0.00001 2.05990 R24 2.63682 -0.00001 -0.00001 -0.00001 -0.00003 2.63680 R25 2.63982 0.00000 0.00002 0.00001 0.00002 2.63985 R26 2.06134 -0.00000 0.00000 -0.00000 0.00000 2.06134 R27 2.06555 0.00000 -0.00000 0.00000 0.00000 2.06555 R28 2.06583 0.00000 -0.00000 0.00000 0.00000 2.06583 R29 2.61743 0.00001 0.00000 0.00001 0.00001 2.61744 R30 2.62936 -0.00000 -0.00001 -0.00001 -0.00002 2.62934 R31 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00001 -0.00000 2.59562 R33 2.77842 -0.00000 -0.00001 -0.00001 -0.00001 2.77841 R34 2.62179 -0.00001 -0.00000 -0.00001 -0.00001 2.62178 R35 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62000 0.00000 0.00001 0.00001 0.00002 2.62002 R37 2.04868 -0.00000 0.00000 -0.00000 0.00000 2.04868 R38 2.04321 0.00000 -0.00001 0.00000 -0.00000 2.04321 R39 2.04193 -0.00000 -0.00000 -0.00000 -0.00000 2.04193 R40 2.65094 -0.00000 0.00001 -0.00001 0.00001 2.65094 R41 2.65048 -0.00001 -0.00000 -0.00001 -0.00001 2.65047 R42 2.04336 0.00000 -0.00000 0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00002 0.00000 0.00002 2.61743 R44 2.05079 0.00000 -0.00002 0.00000 -0.00001 2.05078 R45 2.61914 0.00000 -0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 -0.00000 0.00000 -0.00000 2.04912 R47 2.65061 -0.00001 -0.00000 -0.00001 -0.00001 2.65060 R48 2.05006 -0.00000 -0.00001 -0.00000 -0.00001 2.05006 R49 2.64866 -0.00000 0.00001 -0.00000 0.00001 2.64867 R50 2.05025 -0.00000 -0.00001 -0.00000 -0.00001 2.05024 R51 2.70131 0.00000 -0.00001 0.00001 -0.00001 2.70130 A1 1.56125 0.00000 -0.00002 0.00000 -0.00001 1.56124 A2 1.87275 -0.00000 0.00001 0.00001 0.00002 1.87277 A3 2.09676 -0.00001 0.00002 -0.00002 -0.00001 2.09676 A4 1.90924 0.00000 -0.00001 0.00001 0.00000 1.90924 A5 2.27660 0.00000 -0.00000 0.00001 0.00001 2.27661 A6 1.95887 0.00000 -0.00002 0.00002 -0.00001 1.95886 A7 1.79205 0.00000 0.00001 0.00000 0.00001 1.79206 A8 1.79032 0.00000 -0.00003 0.00002 -0.00001 1.79031 A9 1.87324 0.00000 0.00001 0.00002 0.00003 1.87327 A10 1.90502 -0.00000 0.00005 -0.00003 0.00002 1.90504 A11 1.93261 -0.00000 -0.00000 -0.00001 -0.00001 1.93260 A12 1.91913 0.00000 -0.00003 0.00001 -0.00003 1.91910 A13 1.90642 -0.00000 -0.00001 0.00001 -0.00000 1.90641 A14 1.92670 0.00000 -0.00001 0.00000 -0.00001 1.92670 A15 1.93971 0.00000 0.00001 0.00000 0.00001 1.93973 A16 1.97004 -0.00000 -0.00000 0.00000 0.00000 1.97004 A17 1.85521 0.00000 -0.00002 -0.00000 -0.00002 1.85520 A18 1.91853 0.00000 -0.00002 -0.00000 -0.00002 1.91851 A19 1.90360 -0.00000 -0.00001 -0.00001 -0.00001 1.90358 A20 1.87354 0.00000 0.00003 0.00000 0.00003 1.87357 A21 1.94747 -0.00000 -0.00001 -0.00001 -0.00003 1.94745 A22 1.89356 -0.00000 0.00001 -0.00002 -0.00001 1.89355 A23 1.87777 0.00000 0.00001 0.00003 0.00003 1.87780 A24 1.89246 0.00000 0.00002 0.00000 0.00002 1.89248 A25 1.94415 -0.00000 -0.00001 0.00000 -0.00001 1.94415 A26 1.90760 -0.00000 -0.00002 0.00000 -0.00001 1.90758 A27 2.15022 0.00001 0.00002 0.00003 0.00005 2.15027 A28 2.10417 -0.00000 -0.00001 -0.00002 -0.00003 2.10414 A29 2.02877 -0.00000 -0.00001 -0.00001 -0.00002 2.02875 A30 1.92098 0.00000 0.00004 -0.00001 0.00003 1.92101 A31 1.93122 0.00000 -0.00001 0.00001 0.00000 1.93123 A32 1.92099 0.00000 -0.00002 0.00001 -0.00001 1.92098 A33 1.90068 -0.00000 -0.00000 -0.00000 -0.00000 1.90067 A34 1.89728 -0.00000 -0.00001 -0.00001 -0.00002 1.89727 A35 1.89204 -0.00000 -0.00000 -0.00000 -0.00000 1.89204 A36 1.98158 -0.00000 0.00001 -0.00001 -0.00000 1.98158 A37 2.10989 -0.00000 -0.00003 -0.00000 -0.00003 2.10986 A38 2.19142 0.00001 0.00001 0.00002 0.00003 2.19145 A39 2.08295 0.00000 -0.00000 0.00000 0.00000 2.08296 A40 2.04140 -0.00000 -0.00001 -0.00001 -0.00002 2.04138 A41 2.15883 0.00000 0.00001 0.00001 0.00002 2.15885 A42 2.13419 0.00000 0.00001 0.00000 0.00001 2.13420 A43 2.05266 -0.00000 0.00002 -0.00001 0.00001 2.05267 A44 2.09630 -0.00000 -0.00003 0.00000 -0.00002 2.09628 A45 1.99955 -0.00000 0.00000 -0.00001 -0.00001 1.99955 A46 2.07471 -0.00000 0.00000 -0.00001 -0.00000 2.07470 A47 2.20891 0.00000 -0.00001 0.00002 0.00001 2.20892 A48 2.04941 -0.00000 -0.00000 0.00000 -0.00000 2.04941 A49 2.11132 -0.00000 0.00000 -0.00001 -0.00000 2.11132 A50 2.12246 0.00000 0.00000 0.00000 0.00001 2.12246 A51 2.06798 0.00000 0.00000 0.00001 0.00001 2.06799 A52 2.12223 -0.00000 -0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00001 -0.00001 2.09297 A54 1.92887 -0.00000 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-3.13991 -0.00000 0.00000 -0.00001 -0.00001 -3.13992 D97 3.14091 -0.00000 0.00002 -0.00002 0.00000 3.14091 D98 -0.00266 -0.00000 0.00001 -0.00000 0.00000 -0.00266 D99 -0.00142 -0.00000 0.00000 -0.00001 -0.00000 -0.00143 D100 3.13819 0.00000 -0.00001 0.00001 -0.00000 3.13819 D101 -3.13556 -0.00000 -0.00004 -0.00001 -0.00005 -3.13561 D102 0.01479 -0.00000 -0.00008 -0.00002 -0.00010 0.01469 D103 0.00523 -0.00000 -0.00001 -0.00002 -0.00003 0.00520 D104 -3.12760 -0.00000 -0.00005 -0.00003 -0.00008 -3.12769 D105 3.13645 0.00000 0.00004 0.00000 0.00004 3.13649 D106 -0.00319 0.00000 0.00004 0.00000 0.00005 -0.00314 D107 -0.00436 0.00000 0.00001 0.00002 0.00003 -0.00434 D108 3.13918 0.00000 0.00002 0.00002 0.00004 3.13921 D109 -0.00253 0.00000 0.00000 0.00002 0.00002 -0.00251 D110 -3.14005 -0.00000 -0.00000 -0.00000 -0.00001 -3.14005 D111 3.13044 0.00000 0.00004 0.00003 0.00007 3.13050 D112 -0.00708 0.00000 0.00003 0.00001 0.00004 -0.00703 D113 0.00081 -0.00000 0.00001 -0.00001 -0.00001 0.00081 D114 -3.13962 -0.00000 -0.00001 -0.00000 -0.00001 -3.13963 D115 3.14042 -0.00000 -0.00000 -0.00001 -0.00002 3.14041 D116 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00003 D117 -0.00111 -0.00000 0.00001 -0.00001 0.00000 -0.00111 D118 -3.14098 -0.00000 0.00002 -0.00003 -0.00001 -3.14099 D119 3.13643 0.00000 0.00002 0.00001 0.00003 3.13645 D120 -0.00344 -0.00000 0.00002 -0.00001 0.00001 -0.00343 D121 0.00196 0.00000 -0.00002 0.00001 -0.00001 0.00196 D122 -3.14136 0.00000 -0.00002 0.00003 0.00001 -3.14135 D123 -3.14078 -0.00000 -0.00001 -0.00000 -0.00001 -3.14079 D124 -0.00091 0.00000 -0.00001 0.00002 0.00001 -0.00090 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002099 0.000006 NO RMS Displacement 0.000321 0.000004 NO Predicted change in Energy=-1.336385D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741275 -1.734522 2.573901 2 9 0 -3.567970 -1.080285 1.756224 3 9 0 -7.014882 -1.103236 -1.407900 4 8 0 -0.869416 0.254961 -1.276458 5 7 0 -2.101873 2.040004 0.700987 6 7 0 1.542219 -1.029990 0.243646 7 7 0 -1.793079 2.733042 -0.416640 8 7 0 -3.458604 3.759913 0.705757 9 7 0 8.625753 0.996244 -1.659758 10 6 0 -1.554060 -0.222692 -0.148034 11 6 0 -0.890864 -1.577395 0.259869 12 6 0 -1.412976 0.801868 1.002587 13 6 0 -3.035219 -0.462291 -0.472243 14 6 0 -0.803525 -2.531131 -0.934661 15 6 0 0.471318 -1.400100 0.875325 16 6 0 -3.968308 -0.876371 0.478986 17 6 0 -3.516830 -0.278450 -1.770592 18 6 0 2.643022 -0.980489 1.069007 19 6 0 -5.306160 -1.098206 0.197184 20 6 0 -4.850953 -0.488779 -2.105020 21 6 0 -3.097263 2.664401 1.352276 22 6 0 2.394530 -1.329979 2.373896 23 6 0 -5.726063 -0.895427 -1.109492 24 6 0 3.935921 -0.567077 0.504032 25 6 0 -2.636773 3.752401 -0.368862 26 6 0 5.121136 -0.614566 1.252972 27 6 0 3.993029 -0.110202 -0.820807 28 6 0 6.326902 -0.213306 0.701994 29 6 0 5.194478 0.292725 -1.382173 30 6 0 6.371660 0.244987 -0.622906 31 6 0 7.614306 0.659258 -1.195253 32 1 0 -1.539105 -2.019093 1.023515 33 1 0 -0.351138 1.020968 1.142003 34 1 0 -1.825912 0.413483 1.933635 35 1 0 -0.141931 -2.116967 -1.696657 36 1 0 -1.791889 -2.691399 -1.373058 37 1 0 -0.407108 -3.498214 -0.614235 38 1 0 -1.043662 1.214393 -1.337505 39 1 0 -2.807982 0.031110 -2.530319 40 1 0 -5.993453 -1.417479 0.971369 41 1 0 -5.212754 -0.342906 -3.116515 42 1 0 -3.514632 2.294528 2.278579 43 1 0 3.077204 -1.366263 3.210680 44 1 0 -2.649767 4.513741 -1.136586 45 1 0 5.108637 -0.975889 2.276205 46 1 0 3.076541 -0.076105 -1.399341 47 1 0 7.238653 -0.254897 1.288394 48 1 0 5.229165 0.646495 -2.407228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434661 0.000000 3 F 8.741352 4.679040 0.000000 4 O 4.623595 4.273434 6.295135 0.000000 5 N 5.083143 3.605436 6.202017 2.935237 0.000000 6 N 2.562804 5.329583 8.715328 3.126947 4.786798 7 N 5.943519 4.734241 6.554910 2.780886 1.350832 8 N 7.163641 4.954085 6.384738 4.787250 2.190623 9 N 9.356599 12.832295 15.782925 9.531771 11.033790 10 C 3.868219 2.901292 5.673024 1.403649 2.478049 11 C 2.836073 3.106943 6.364737 2.391294 3.840143 12 C 3.680095 2.958796 6.389149 2.405953 1.448628 13 C 5.015922 2.373142 4.138113 2.419073 2.917033 14 C 3.915482 4.121646 6.390915 2.807753 5.025567 15 C 1.752106 4.146578 7.832269 3.027699 4.299537 16 C 5.225444 1.353953 3.590741 3.736928 3.469597 17 C 6.255096 3.617179 3.612227 2.745451 3.672334 18 C 2.539668 6.249692 9.971221 4.400541 5.636741 19 C 6.528794 2.335002 2.344366 4.866968 4.513273 20 C 7.397107 4.111584 2.355020 4.134284 4.671815 21 C 5.964668 3.795710 6.096015 4.204634 1.343447 22 C 1.713742 5.999606 10.143492 5.146888 5.862853 23 C 7.489855 3.592195 1.339137 4.993825 5.002933 24 C 3.981589 7.624943 11.129378 5.190102 6.579561 25 C 7.083600 5.360781 6.620019 4.022358 2.088779 26 C 4.709812 8.716118 12.433904 6.560549 7.715134 27 C 4.973566 8.046791 11.068193 4.897380 6.639810 28 C 6.084190 9.988571 13.536870 7.478004 8.724773 29 C 6.292159 9.408251 12.288932 6.064933 7.786481 30 C 6.770469 10.305961 13.477144 7.270516 8.762165 31 C 8.196052 11.695321 14.736511 8.493739 9.995316 32 H 2.772149 2.352554 6.060916 3.302981 4.110596 33 H 3.291872 3.891085 7.444443 2.589272 2.073163 34 H 3.407978 2.301649 6.355447 3.353313 2.059404 35 H 4.377669 4.973414 6.953308 2.516316 5.183675 36 H 4.786545 3.942404 5.459224 3.088904 5.175319 37 H 3.820158 4.632116 7.073083 3.839087 5.939183 38 H 5.213559 4.605306 6.405609 0.977036 2.440675 39 H 6.462797 4.493020 4.499397 2.319550 3.869830 40 H 6.930021 2.571510 2.608254 5.839995 5.212646 41 H 8.352718 5.195443 2.597139 4.754770 5.470755 42 H 5.867981 3.415416 6.114465 4.878042 2.132947 43 H 2.449013 6.808492 11.101832 6.191816 6.687604 44 H 8.019207 6.364321 7.118867 4.618054 3.129895 45 H 4.442746 8.692801 12.671565 7.062119 7.972978 46 H 4.898007 7.423981 10.143565 3.961728 5.975389 47 H 6.786585 10.848190 14.531102 8.519343 9.636236 48 H 7.114917 9.884618 12.408743 6.214872 8.083749 6 7 8 9 10 6 N 0.000000 7 N 5.071548 0.000000 8 N 6.940097 2.255706 0.000000 9 N 7.609535 10.635501 12.620032 0.000000 10 C 3.223676 2.977523 4.496375 10.363383 0.000000 11 C 2.493954 4.455504 5.939609 10.043634 1.562508 12 C 3.558774 2.426544 3.608702 10.387586 1.547112 13 C 4.667732 3.428725 4.403856 11.811680 1.535042 14 C 3.023962 5.381364 7.022652 10.093534 2.551661 15 C 1.297239 4.886669 6.488356 8.869269 2.556503 16 C 5.517689 4.308321 4.669727 12.910898 2.578574 17 C 5.496904 3.724727 4.737518 12.209810 2.547209 18 C 1.376749 5.972977 7.735192 6.866346 4.435193 19 C 6.848876 5.234212 5.222397 14.210319 3.868328 20 C 6.832407 4.751984 5.281145 13.565588 3.843189 21 C 6.033438 2.198789 1.322385 12.218192 3.601071 22 C 2.313956 6.467712 7.934032 7.778806 4.814309 23 C 7.394391 5.395757 5.487139 14.486402 4.333888 24 C 2.451918 6.675318 8.569862 5.396340 5.539285 25 C 6.380470 1.324082 1.352874 11.666503 4.125821 26 C 3.741652 7.861326 9.646110 4.833327 6.831882 27 C 2.825869 6.459600 8.534343 4.836341 5.588870 28 C 4.875474 8.710133 10.561374 3.510784 7.926676 29 C 4.210921 7.464138 9.552836 3.513637 6.879790 30 C 5.069514 8.537911 10.523979 2.592371 7.953694 31 C 6.464846 9.664664 11.654923 1.162905 9.270029 32 H 3.328826 4.972056 6.097733 10.936936 2.144716 33 H 2.932281 2.727593 4.165150 9.403991 2.158218 34 H 4.035342 3.302306 3.920709 11.067492 2.193620 35 H 2.789741 5.280845 7.163075 9.304070 2.825000 36 H 4.060824 5.508112 6.979888 11.054781 2.766182 37 H 3.260056 6.386588 7.983384 10.143267 3.501698 38 H 3.771482 1.927670 4.060361 9.677243 1.934053 39 H 5.267358 3.577444 4.979907 11.507374 2.704075 40 H 7.580639 6.066014 5.770736 15.048923 4.731680 41 H 7.575779 5.333381 5.875367 13.979261 4.713001 42 H 6.384756 3.228040 2.150409 12.829068 4.008577 43 H 3.357462 7.326760 8.675776 7.751710 5.834151 44 H 7.085954 2.103123 2.148651 11.823022 4.961009 45 H 4.105309 8.285003 9.914219 5.634822 7.129920 46 H 2.442017 5.707032 7.864769 5.657870 4.798930 47 H 5.843083 9.664735 11.440693 3.490130 8.909329 48 H 4.840589 7.591313 9.739680 3.495404 7.202193 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525411 2.530789 0.000000 14 C 1.531059 3.902978 3.078049 0.000000 15 C 1.505244 2.900934 3.871850 2.486062 0.000000 16 C 3.163875 3.101672 1.395333 3.840896 4.487945 17 C 3.564509 3.644697 1.396946 3.624276 4.915720 18 C 3.674147 4.430838 5.906471 4.277600 2.220335 19 C 4.441665 4.406341 2.451468 4.858813 5.824969 20 C 4.739207 4.810684 2.442039 4.682159 6.167619 21 C 4.904526 2.535377 3.620624 6.122488 5.429771 22 C 3.914606 4.574096 6.191572 4.755720 2.439135 23 C 5.071427 5.093565 2.798988 5.190132 6.526999 24 C 4.937430 5.543759 7.039950 5.328198 3.582634 25 C 5.643600 3.476233 4.234746 6.569908 6.144631 26 C 6.169071 6.690560 8.338206 6.600043 4.730802 27 C 5.212765 5.777674 7.045689 5.374085 4.116206 28 C 7.358829 7.811955 9.438757 7.674239 5.977156 29 C 6.574575 7.043064 8.314201 6.644582 5.501836 30 C 7.539537 7.972007 9.434633 7.699825 6.305953 31 C 8.913917 9.292075 10.732801 9.005908 7.716900 32 H 1.094747 2.823857 2.626648 2.153536 2.108771 33 H 2.796596 1.093134 3.465565 4.139395 2.570821 34 H 2.763947 1.090051 2.831546 4.235935 3.112293 35 H 2.163339 4.173856 3.550811 1.090815 2.739537 36 H 2.172395 4.241483 2.706706 1.093042 3.441625 37 H 2.165092 4.702828 4.017954 1.093192 2.718916 38 H 3.220098 2.404703 2.743401 3.774771 3.745311 39 H 3.748036 3.875762 2.128558 3.623403 4.939694 40 H 5.154437 5.089916 3.427469 5.639905 6.465507 41 H 5.621625 5.719775 3.427549 5.384247 7.025747 42 H 5.094226 2.876308 3.923890 6.400156 5.613127 43 H 4.949488 5.453273 7.193247 5.796622 3.499382 44 H 6.491977 4.459116 5.034960 7.285575 6.983013 45 H 6.357785 6.878514 8.610467 6.905223 4.862834 46 H 4.554905 5.166803 6.193728 4.614975 3.703277 47 H 8.300356 8.720614 10.425704 8.648690 6.875968 48 H 7.036607 7.467865 8.560001 6.975608 6.131950 16 17 18 19 20 16 C 0.000000 17 C 2.371064 0.000000 18 C 6.638423 6.819088 0.000000 19 C 1.385089 2.783135 7.997714 0.000000 20 C 2.757966 1.391389 8.153275 2.424614 0.000000 21 C 3.749456 4.311463 6.805611 4.513388 4.997086 22 C 6.654484 7.295661 1.373545 8.005774 8.559517 23 C 2.369246 2.387137 8.648392 1.387385 1.386454 24 C 7.910318 7.797482 1.470270 9.262415 9.166376 25 C 4.890538 4.357420 7.234912 5.565467 5.089641 26 C 9.126094 9.158022 2.511730 10.491763 10.523046 27 C 8.103046 7.571551 2.480184 9.406772 8.944749 28 C 10.318951 10.149729 3.780772 11.677586 11.528212 29 C 9.422704 8.738650 3.760223 10.709456 10.101680 30 C 10.458802 9.968621 4.274002 11.783386 11.343814 31 C 11.803313 11.185371 5.703447 13.113581 12.551031 32 H 2.739225 3.840348 4.309404 3.965042 4.806030 33 H 4.138044 4.493696 3.602243 5.471364 5.750724 34 H 2.893024 4.130288 4.760474 4.172841 5.125982 35 H 4.573146 3.843899 4.086128 5.594084 4.999265 36 H 3.385438 2.992620 5.344093 4.165815 3.839945 37 H 4.555364 4.623247 4.298318 5.515356 5.570179 38 H 4.027964 2.921080 4.919395 5.086480 4.240913 39 H 3.350492 1.084195 6.609987 3.867237 2.150557 40 H 2.153242 3.866445 8.648075 1.083360 3.410565 41 H 3.841987 2.166061 8.924031 3.399971 1.084114 42 H 3.674093 4.797501 7.078524 4.364909 5.361762 43 H 7.572410 8.335329 2.219031 8.912565 9.585527 44 H 5.779441 4.911096 7.941337 6.350537 5.550522 45 H 9.253693 9.553098 2.745288 10.620983 10.891549 46 H 7.334742 6.606915 2.664318 8.594374 7.969533 47 H 11.253326 11.182056 4.657728 12.620390 12.559002 48 H 9.759245 8.817781 4.628112 10.991816 10.148348 21 22 23 24 25 21 C 0.000000 22 C 6.867209 0.000000 23 C 5.063918 8.846856 0.000000 24 C 7.786376 2.540530 9.801286 0.000000 25 C 2.087609 7.659459 5.629792 7.913289 0.000000 26 C 8.848930 3.033589 11.105037 1.402818 9.049082 27 C 7.917888 3.774808 9.755033 1.402567 7.686236 28 C 9.875169 4.416533 12.207405 2.425105 9.860073 29 C 9.047377 4.957915 10.988370 2.425076 8.621174 30 C 9.970728 5.222920 12.161094 2.803972 9.670489 31 C 11.191435 6.628872 13.430929 4.233437 10.739417 32 H 4.946822 4.215672 4.831455 5.688069 6.037692 33 H 3.207225 3.818796 6.134462 4.616034 3.868794 34 H 2.649706 4.587550 5.117133 6.016975 4.136104 35 H 6.394643 4.860287 5.746256 4.886110 6.514350 36 H 6.149474 5.780937 4.332748 6.390933 6.576077 37 H 7.005849 4.634582 5.942311 5.357610 7.589666 38 H 3.681674 5.662993 5.140838 5.600102 3.149246 39 H 4.700261 7.278050 3.375266 7.419255 4.306880 40 H 5.019437 8.504881 2.161947 9.976676 6.308025 41 H 5.786993 9.433435 2.144041 9.841589 5.563885 42 H 1.081221 6.932844 5.152210 8.176096 3.147217 43 H 7.604206 1.080541 9.817488 2.949921 8.465422 44 H 3.132850 8.480417 6.222816 8.478068 1.081299 45 H 9.024530 2.738850 11.351658 2.164021 9.452221 46 H 7.293671 4.034186 8.845403 2.145324 6.954229 47 H 10.740463 5.079334 13.200151 3.408917 10.785591 48 H 9.356026 5.899215 11.139060 3.408911 8.699113 26 27 28 29 30 26 C 0.000000 27 C 2.414035 0.000000 28 C 1.385084 2.788641 0.000000 29 C 2.787928 1.385988 2.425325 0.000000 30 C 2.412790 2.413133 1.402639 1.401614 0.000000 31 C 3.719185 3.721012 2.453228 2.454558 1.429466 32 H 6.810592 6.135951 8.077024 7.514851 8.391482 33 H 5.712535 4.899382 6.805384 6.136420 6.993787 34 H 7.055611 6.459200 8.269110 7.764988 8.588624 35 H 6.217507 4.678900 7.157042 5.863683 7.011321 36 H 7.681093 6.358682 8.738510 7.597000 8.707963 37 H 6.508715 5.557203 7.607232 6.807255 7.743599 38 H 6.932560 5.233525 7.779660 6.306018 7.512483 39 H 8.809148 7.013996 9.692971 8.088637 9.378155 40 H 11.147110 10.229892 12.381993 11.560007 12.577818 41 H 11.222990 9.490567 12.155718 10.569884 11.864331 42 H 9.170124 8.470767 10.277677 9.656962 10.505141 43 H 2.928366 4.320800 4.264194 5.322535 5.305275 44 H 9.612307 8.099834 10.310478 8.911200 9.993612 45 H 1.085226 3.403745 2.131629 3.873045 3.389780 46 H 3.391912 1.084349 3.872890 2.149880 3.400552 47 H 2.148137 3.873466 1.084843 3.407413 2.157458 48 H 3.872855 2.148803 3.407572 1.084940 2.156458 31 32 33 34 35 31 C 0.000000 32 H 9.791907 0.000000 33 H 8.309145 3.266079 0.000000 34 H 9.948269 2.613045 1.780640 0.000000 35 H 8.253366 3.059578 4.236554 4.734765 0.000000 36 H 9.986743 2.501891 4.709879 4.536041 1.776810 37 H 9.053466 2.480210 4.848763 4.879142 1.774767 38 H 8.676914 4.034268 2.581659 3.457417 3.469881 39 H 10.526208 4.294545 4.527897 4.586672 3.523784 40 H 13.934784 4.495094 6.149054 4.652610 6.469000 41 H 13.008807 5.783179 6.605334 6.127548 5.556667 42 H 11.772633 4.907669 3.594643 2.551292 6.829269 43 H 6.640804 5.149776 4.661740 5.370185 5.916785 44 H 10.964109 6.969758 4.761841 5.188170 7.111204 45 H 4.582915 6.844705 5.923089 7.080655 6.682376 46 H 4.601491 5.563239 4.405789 5.948317 3.822575 47 H 2.673069 8.957209 7.697674 9.112047 8.176237 48 H 2.675434 8.042689 6.623975 8.286826 6.081965 36 37 38 39 40 36 H 0.000000 37 H 1.773240 0.000000 38 H 3.976974 4.810092 0.000000 39 H 3.127899 4.678857 2.436348 0.000000 40 H 4.977183 6.168537 6.062844 4.950501 0.000000 41 H 4.500820 6.269897 4.792848 2.503287 4.298255 42 H 6.415743 7.181987 4.510925 5.361709 4.651059 43 H 6.817236 5.596037 6.657876 8.339492 9.343123 44 H 7.259884 8.336294 3.675002 4.696968 7.127628 45 H 7.992331 6.718647 7.463713 9.316092 11.187225 46 H 5.526489 4.946013 4.318019 5.993181 9.470182 47 H 9.724739 8.520373 8.811975 10.751708 13.286863 48 H 7.842592 7.222258 6.388675 8.061611 11.900507 41 42 43 44 45 41 H 0.000000 42 H 6.240731 0.000000 43 H 10.478744 7.597532 0.000000 44 H 5.837469 4.163682 9.288238 0.000000 45 H 11.662470 9.222602 2.269880 10.098317 0.000000 46 H 8.469492 7.911420 4.787150 7.343455 4.295190 47 H 13.207896 11.095637 4.716776 11.242833 2.456129 48 H 10.512644 10.056181 6.343739 8.868354 4.957943 46 47 48 46 H 0.000000 47 H 4.957727 0.000000 48 H 2.484305 4.302112 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740837 0.0627359 0.0596691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0335143697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000006 -0.000018 -0.000022 Rot= 1.000000 -0.000010 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1638 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887626 A.U. after 6 cycles NFock= 6 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 -0.000003553 -0.000000171 -0.000008396 2 9 0.000001483 -0.000001501 0.000003098 3 9 -0.000003095 0.000000052 -0.000000675 4 8 -0.000002087 -0.000003313 0.000000033 5 7 -0.000007443 0.000008636 0.000012622 6 7 -0.000006855 0.000001233 0.000014739 7 7 0.000003003 0.000005005 -0.000000801 8 7 0.000006349 -0.000012146 -0.000002580 9 7 -0.000010844 0.000004345 0.000008879 10 6 0.000002533 -0.000003428 0.000003966 11 6 0.000002794 0.000008206 -0.000004719 12 6 -0.000001075 -0.000000532 -0.000010659 13 6 -0.000003306 -0.000001971 -0.000005604 14 6 -0.000001665 -0.000003138 -0.000002120 15 6 0.000002718 -0.000000618 -0.000002837 16 6 0.000003488 -0.000001476 -0.000001061 17 6 0.000001382 0.000001349 0.000000727 18 6 0.000002743 -0.000000082 0.000000378 19 6 -0.000007890 0.000000420 -0.000006677 20 6 -0.000004418 -0.000001779 0.000001293 21 6 0.000001770 -0.000001973 -0.000001328 22 6 0.000002656 -0.000000682 -0.000000889 23 6 0.000007308 0.000000678 0.000003114 24 6 0.000004207 -0.000003206 -0.000000753 25 6 0.000000937 0.000001129 0.000001998 26 6 0.000001692 0.000004962 -0.000009093 27 6 0.000000482 -0.000001341 0.000001430 28 6 -0.000013328 -0.000001247 -0.000002372 29 6 0.000002675 -0.000000577 0.000007901 30 6 -0.000002583 0.000005657 0.000003450 31 6 0.000017415 -0.000006207 -0.000016425 32 1 -0.000000151 -0.000002324 0.000003394 33 1 0.000001553 0.000000736 -0.000000614 34 1 -0.000001224 -0.000000255 0.000001897 35 1 -0.000000453 0.000001784 0.000000923 36 1 -0.000001092 -0.000000909 -0.000002732 37 1 0.000000717 -0.000001642 -0.000002924 38 1 0.000000944 0.000001444 0.000001602 39 1 0.000001410 0.000002107 0.000002057 40 1 0.000001896 -0.000000489 0.000000291 41 1 0.000000283 0.000000836 0.000000958 42 1 -0.000002407 0.000000966 0.000004241 43 1 0.000002083 -0.000001105 -0.000000943 44 1 -0.000001525 0.000001399 0.000001921 45 1 0.000000068 -0.000001632 0.000004929 46 1 -0.000001568 0.000000758 -0.000000996 47 1 0.000001484 0.000000112 0.000000663 48 1 0.000000489 0.000001930 -0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017415 RMS 0.000004491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013528 RMS 0.000002621 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= -8.81D-09 DEPred=-1.34D-08 R= 6.59D-01 Trust test= 6.59D-01 RLast= 1.50D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00152 0.00341 0.00464 0.00591 0.00724 Eigenvalues --- 0.00792 0.00982 0.01265 0.01479 0.01603 Eigenvalues --- 0.01685 0.01791 0.01913 0.01974 0.02049 Eigenvalues --- 0.02063 0.02126 0.02133 0.02162 0.02165 Eigenvalues --- 0.02171 0.02172 0.02186 0.02202 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02267 0.02274 Eigenvalues --- 0.02394 0.02477 0.02496 0.02548 0.02821 Eigenvalues --- 0.02863 0.03863 0.04878 0.04928 0.05347 Eigenvalues --- 0.05627 0.05696 0.05770 0.05835 0.05893 Eigenvalues --- 0.06751 0.08091 0.08253 0.09366 0.12712 Eigenvalues --- 0.14584 0.15772 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16006 Eigenvalues --- 0.16031 0.16073 0.16243 0.16491 0.17118 Eigenvalues --- 0.17847 0.18757 0.19884 0.21966 0.22299 Eigenvalues --- 0.22712 0.22778 0.23461 0.24014 0.24149 Eigenvalues --- 0.24323 0.24651 0.24795 0.24988 0.25002 Eigenvalues --- 0.25032 0.25467 0.25827 0.26113 0.26297 Eigenvalues --- 0.27259 0.27574 0.28826 0.29309 0.30846 Eigenvalues --- 0.31627 0.32974 0.33549 0.34375 0.34454 Eigenvalues --- 0.34500 0.34523 0.34761 0.34820 0.35129 Eigenvalues --- 0.35386 0.35400 0.35465 0.35482 0.35511 Eigenvalues --- 0.35594 0.35654 0.35778 0.35900 0.35992 Eigenvalues --- 0.36585 0.41442 0.41603 0.42137 0.42548 Eigenvalues --- 0.42814 0.43189 0.44964 0.45555 0.46073 Eigenvalues --- 0.46623 0.46943 0.47263 0.47499 0.47614 Eigenvalues --- 0.47817 0.48537 0.48588 0.49372 0.52780 Eigenvalues --- 0.53158 0.53650 0.55928 0.56440 0.60925 Eigenvalues --- 0.62996 0.65903 1.27210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.96133183D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.39606 -0.39606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024980 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31100 -0.00001 0.00003 0.00000 0.00003 3.31103 R2 3.23850 0.00001 -0.00001 0.00001 -0.00001 3.23850 R3 2.55860 0.00000 0.00000 0.00001 0.00001 2.55861 R4 2.53060 0.00000 -0.00000 -0.00000 -0.00000 2.53060 R5 2.65251 -0.00000 -0.00001 -0.00001 -0.00002 2.65249 R6 1.84633 0.00000 -0.00000 -0.00000 -0.00000 1.84633 R7 2.55270 0.00001 -0.00001 0.00000 -0.00000 2.55270 R8 2.73751 0.00000 -0.00000 0.00000 -0.00000 2.73751 R9 2.53875 -0.00001 0.00000 -0.00000 0.00000 2.53875 R10 2.45143 -0.00001 -0.00000 -0.00001 -0.00001 2.45141 R11 2.60168 -0.00000 0.00001 0.00000 0.00001 2.60169 R12 2.50215 -0.00000 -0.00000 -0.00000 -0.00001 2.50215 R13 2.49894 -0.00001 0.00000 -0.00001 -0.00001 2.49894 R14 2.55656 -0.00000 0.00001 -0.00000 0.00001 2.55657 R15 2.19757 -0.00001 0.00000 -0.00001 -0.00000 2.19757 R16 2.95271 -0.00000 0.00001 -0.00000 0.00001 2.95272 R17 2.92362 0.00000 -0.00001 0.00001 0.00000 2.92362 R18 2.90081 0.00000 -0.00000 0.00001 0.00000 2.90081 R19 2.89328 0.00001 -0.00001 0.00001 0.00000 2.89329 R20 2.84450 0.00000 -0.00001 -0.00000 -0.00001 2.84449 R21 2.06877 0.00000 -0.00000 0.00000 0.00000 2.06877 R22 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06573 R23 2.05990 0.00000 -0.00000 0.00000 0.00000 2.05990 R24 2.63680 -0.00000 -0.00001 -0.00000 -0.00001 2.63678 R25 2.63985 -0.00000 0.00001 0.00000 0.00001 2.63986 R26 2.06134 -0.00000 0.00000 -0.00000 0.00000 2.06134 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R28 2.06583 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61744 0.00000 0.00000 0.00001 0.00001 2.61745 R30 2.62934 0.00000 -0.00001 -0.00000 -0.00001 2.62934 R31 2.04883 0.00000 -0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 -0.00000 -0.00000 -0.00000 -0.00001 2.59562 R33 2.77841 0.00000 -0.00000 -0.00000 -0.00000 2.77840 R34 2.62178 -0.00000 -0.00001 -0.00001 -0.00001 2.62177 R35 2.04725 -0.00000 -0.00000 -0.00000 -0.00000 2.04725 R36 2.62002 -0.00000 0.00001 0.00000 0.00001 2.62003 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04321 0.00000 -0.00000 0.00000 0.00000 2.04321 R39 2.04193 0.00000 -0.00000 0.00000 0.00000 2.04193 R40 2.65094 -0.00001 0.00000 -0.00001 -0.00001 2.65094 R41 2.65047 -0.00000 -0.00000 -0.00000 -0.00000 2.65046 R42 2.04336 0.00000 -0.00000 0.00000 0.00000 2.04336 R43 2.61743 -0.00001 0.00001 -0.00001 0.00000 2.61743 R44 2.05078 0.00001 -0.00001 0.00001 0.00000 2.05078 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04913 R47 2.65060 -0.00000 -0.00000 -0.00000 -0.00001 2.65060 R48 2.05006 0.00000 -0.00000 0.00000 -0.00000 2.05005 R49 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R50 2.05024 0.00000 -0.00000 0.00000 -0.00000 2.05024 R51 2.70130 0.00001 -0.00000 0.00001 0.00001 2.70131 A1 1.56124 0.00000 -0.00001 0.00001 -0.00000 1.56124 A2 1.87277 -0.00000 0.00001 0.00001 0.00002 1.87279 A3 2.09676 -0.00000 -0.00000 -0.00001 -0.00002 2.09674 A4 1.90924 0.00000 0.00000 0.00001 0.00001 1.90925 A5 2.27661 0.00000 0.00000 0.00001 0.00001 2.27662 A6 1.95886 0.00001 -0.00000 0.00002 0.00002 1.95888 A7 1.79206 -0.00000 0.00000 -0.00000 0.00000 1.79206 A8 1.79031 0.00001 -0.00000 0.00001 0.00001 1.79032 A9 1.87327 -0.00000 0.00001 -0.00001 -0.00000 1.87327 A10 1.90504 -0.00000 0.00001 0.00001 0.00002 1.90506 A11 1.93260 0.00000 -0.00000 0.00000 -0.00000 1.93260 A12 1.91910 0.00000 -0.00001 -0.00000 -0.00001 1.91909 A13 1.90641 -0.00000 -0.00000 -0.00000 -0.00000 1.90641 A14 1.92670 0.00000 -0.00000 0.00000 0.00000 1.92670 A15 1.93973 -0.00000 0.00000 -0.00000 0.00000 1.93973 A16 1.97004 -0.00000 0.00000 -0.00000 -0.00000 1.97004 A17 1.85520 0.00000 -0.00001 0.00001 0.00000 1.85520 A18 1.91851 0.00000 -0.00001 0.00001 0.00000 1.91852 A19 1.90358 -0.00000 -0.00000 0.00000 -0.00000 1.90358 A20 1.87357 -0.00000 0.00001 -0.00001 0.00000 1.87357 A21 1.94745 0.00001 -0.00001 0.00004 0.00003 1.94748 A22 1.89355 -0.00000 -0.00000 -0.00001 -0.00002 1.89353 A23 1.87780 -0.00000 0.00001 -0.00001 0.00000 1.87780 A24 1.89248 -0.00000 0.00001 0.00001 0.00001 1.89250 A25 1.94415 -0.00000 -0.00000 -0.00002 -0.00002 1.94412 A26 1.90758 0.00000 -0.00000 -0.00000 -0.00001 1.90758 A27 2.15027 -0.00000 0.00002 0.00000 0.00002 2.15029 A28 2.10414 0.00000 -0.00001 -0.00000 -0.00001 2.10413 A29 2.02875 0.00000 -0.00001 -0.00000 -0.00001 2.02874 A30 1.92101 -0.00000 0.00001 -0.00002 -0.00000 1.92101 A31 1.93123 0.00000 0.00000 0.00001 0.00001 1.93124 A32 1.92098 0.00000 -0.00000 0.00001 0.00001 1.92099 A33 1.90067 0.00000 -0.00000 -0.00000 -0.00000 1.90067 A34 1.89727 -0.00000 -0.00001 -0.00000 -0.00001 1.89726 A35 1.89204 -0.00000 -0.00000 -0.00000 -0.00000 1.89203 A36 1.98158 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-0.00001 1.92887 A55 2.14402 0.00001 -0.00002 0.00001 -0.00001 2.14401 A56 2.21027 -0.00000 0.00002 0.00000 0.00002 2.21029 A57 1.92353 -0.00000 0.00001 -0.00000 0.00001 1.92354 A58 2.10736 0.00000 -0.00001 0.00001 -0.00001 2.10735 A59 2.25228 0.00000 0.00000 -0.00001 -0.00000 2.25228 A60 2.06972 -0.00000 0.00001 0.00000 0.00001 2.06973 A61 2.08631 -0.00000 -0.00000 -0.00000 -0.00000 2.08630 A62 2.12716 0.00000 -0.00001 -0.00000 -0.00001 2.12715 A63 2.12738 0.00000 0.00001 0.00000 0.00001 2.12739 A64 2.08331 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A65 2.07250 -0.00000 -0.00000 -0.00000 -0.00001 2.07249 A66 2.00425 -0.00000 -0.00000 -0.00001 -0.00001 2.00425 A67 2.12245 0.00000 0.00000 0.00001 0.00001 2.12246 A68 2.15647 0.00000 -0.00000 -0.00000 -0.00000 2.15647 A69 2.10984 0.00000 0.00000 -0.00000 0.00000 2.10984 A70 2.10009 -0.00000 0.00001 0.00000 0.00001 2.10010 A71 2.07322 -0.00000 -0.00001 -0.00000 -0.00001 2.07321 A72 2.10898 -0.00000 0.00001 0.00000 0.00001 2.10899 A73 2.07122 0.00000 -0.00000 -0.00000 -0.00001 2.07121 A74 2.10299 0.00000 -0.00000 0.00000 -0.00000 2.10299 A75 2.09230 0.00000 -0.00000 0.00001 0.00001 2.09230 A76 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A77 2.09012 -0.00000 0.00000 -0.00001 -0.00000 2.09011 A78 2.09294 0.00000 -0.00001 0.00001 0.00000 2.09294 A79 2.10039 -0.00000 0.00000 0.00000 0.00001 2.10039 A80 2.08985 -0.00000 0.00000 -0.00001 -0.00001 2.08985 A81 2.08980 -0.00001 0.00000 -0.00001 -0.00001 2.08979 A82 2.09512 0.00000 -0.00000 0.00001 0.00000 2.09513 A83 2.09826 0.00000 -0.00000 0.00000 0.00000 2.09826 A84 3.14055 -0.00000 0.00005 -0.00012 -0.00006 3.14049 A85 3.14134 -0.00001 0.00019 -0.00049 -0.00030 3.14104 D1 0.00648 -0.00000 -0.00001 -0.00002 -0.00003 0.00645 D2 3.12354 -0.00000 -0.00001 0.00000 -0.00000 3.12354 D3 -0.00460 -0.00000 0.00001 0.00000 0.00001 -0.00458 D4 3.13200 0.00000 0.00003 0.00002 0.00005 3.13205 D5 -2.78729 0.00000 0.00008 0.00015 0.00023 -2.78706 D6 -0.70801 0.00000 0.00008 0.00015 0.00023 -0.70779 D7 1.41645 0.00000 0.00008 0.00016 0.00024 1.41669 D8 3.10944 -0.00000 0.00005 -0.00004 0.00002 3.10946 D9 0.00072 -0.00000 -0.00003 -0.00003 -0.00006 0.00066 D10 -0.99281 -0.00000 -0.00000 -0.00021 -0.00021 -0.99302 D11 1.09100 -0.00000 -0.00000 -0.00018 -0.00018 1.09081 D12 -3.13032 -0.00000 -0.00000 -0.00020 -0.00020 -3.13052 D13 2.10804 -0.00000 0.00010 -0.00021 -0.00011 2.10792 D14 -2.09135 -0.00000 0.00010 -0.00019 -0.00009 -2.09143 D15 -0.02948 -0.00000 0.00010 -0.00021 -0.00011 -0.02958 D16 -0.00590 0.00000 0.00004 0.00006 0.00009 -0.00580 D17 -3.14103 0.00000 -0.00002 0.00002 -0.00000 -3.14103 D18 -3.11013 0.00000 -0.00006 0.00006 0.00001 -3.11012 D19 0.03792 0.00000 -0.00011 0.00002 -0.00009 0.03783 D20 -0.00642 0.00000 -0.00000 0.00004 0.00003 -0.00638 D21 -3.12212 0.00000 -0.00000 0.00001 0.00001 -3.12212 D22 0.00280 -0.00000 0.00001 -0.00003 -0.00002 0.00278 D23 -3.13348 -0.00000 -0.00001 -0.00003 -0.00004 -3.13352 D24 0.00471 -0.00000 0.00001 -0.00000 0.00001 0.00471 D25 3.14105 0.00000 0.00001 0.00002 0.00003 3.14108 D26 0.00812 -0.00000 -0.00003 -0.00006 -0.00008 0.00804 D27 -3.14023 -0.00000 0.00003 -0.00001 0.00002 -3.14021 D28 -0.00811 0.00000 0.00001 0.00004 0.00004 -0.00807 D29 3.13884 0.00000 0.00001 0.00001 0.00002 3.13887 D30 -0.90426 -0.00000 -0.00001 0.00006 0.00005 -0.90422 D31 1.26048 0.00000 -0.00002 0.00007 0.00005 1.26053 D32 -2.97335 -0.00000 -0.00001 0.00006 0.00005 -2.97330 D33 -2.97449 0.00000 -0.00002 0.00005 0.00003 -2.97445 D34 -0.80974 0.00000 -0.00003 0.00006 0.00003 -0.80971 D35 1.23961 0.00000 -0.00002 0.00005 0.00003 1.23965 D36 1.19192 -0.00000 -0.00001 0.00005 0.00004 1.19196 D37 -2.92652 0.00000 -0.00002 0.00006 0.00004 -2.92647 D38 -0.87717 -0.00000 -0.00001 0.00005 0.00004 -0.87712 D39 1.16480 -0.00000 -0.00002 -0.00009 -0.00010 1.16469 D40 -0.91964 -0.00000 -0.00001 -0.00010 -0.00011 -0.91975 D41 -3.01940 0.00000 -0.00001 -0.00009 -0.00009 -3.01950 D42 -3.06782 -0.00000 -0.00000 -0.00010 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-0.00000 -0.00001 -0.00001 -3.13964 D115 3.14041 0.00000 -0.00001 0.00000 -0.00000 3.14040 D116 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00004 D117 -0.00111 0.00000 0.00000 0.00001 0.00002 -0.00109 D118 -3.14099 0.00000 -0.00001 0.00002 0.00001 -3.14098 D119 3.13645 0.00000 0.00001 0.00001 0.00002 3.13648 D120 -0.00343 0.00000 0.00000 0.00002 0.00002 -0.00341 D121 0.00196 -0.00000 -0.00000 -0.00002 -0.00002 0.00194 D122 -3.14135 -0.00000 0.00000 -0.00002 -0.00001 -3.14136 D123 -3.14079 -0.00000 -0.00000 -0.00001 -0.00001 -3.14080 D124 -0.00090 -0.00000 0.00000 -0.00001 -0.00001 -0.00091 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001425 0.000006 NO RMS Displacement 0.000250 0.000004 NO Predicted change in Energy=-7.194203D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741244 -1.734779 2.573824 2 9 0 -3.567945 -1.080496 1.756218 3 9 0 -7.014987 -1.103191 -1.407770 4 8 0 -0.869496 0.254840 -1.276536 5 7 0 -2.101688 2.040006 0.700949 6 7 0 1.542156 -1.029986 0.243640 7 7 0 -1.792611 2.733138 -0.416541 8 7 0 -3.458246 3.760041 0.705654 9 7 0 8.625623 0.996690 -1.659601 10 6 0 -1.554093 -0.222769 -0.148081 11 6 0 -0.890913 -1.577485 0.259815 12 6 0 -1.412938 0.801786 1.002537 13 6 0 -3.035274 -0.462343 -0.472223 14 6 0 -0.803596 -2.531222 -0.934718 15 6 0 0.471270 -1.400207 0.875264 16 6 0 -3.968325 -0.876495 0.479001 17 6 0 -3.516948 -0.278386 -1.770538 18 6 0 2.642973 -0.980547 1.068999 19 6 0 -5.306197 -1.098302 0.197242 20 6 0 -4.851081 -0.488691 -2.104924 21 6 0 -3.097095 2.664461 1.352158 22 6 0 2.394486 -1.330178 2.373847 23 6 0 -5.726156 -0.895421 -1.109393 24 6 0 3.935855 -0.567064 0.504044 25 6 0 -2.636214 3.752569 -0.368818 26 6 0 5.121019 -0.614202 1.253082 27 6 0 3.992999 -0.110453 -0.820882 28 6 0 6.326769 -0.212892 0.702102 29 6 0 5.194431 0.292527 -1.382249 30 6 0 6.371566 0.245111 -0.622893 31 6 0 7.614202 0.659423 -1.195246 32 1 0 -1.539157 -2.019179 1.023464 33 1 0 -0.351083 1.020785 1.141997 34 1 0 -1.825937 0.413427 1.933568 35 1 0 -0.142056 -2.117030 -1.696747 36 1 0 -1.791972 -2.691539 -1.373074 37 1 0 -0.407115 -3.498291 -0.614322 38 1 0 -1.043531 1.214315 -1.337484 39 1 0 -2.808134 0.031255 -2.530263 40 1 0 -5.993449 -1.417625 0.971441 41 1 0 -5.212929 -0.342727 -3.116389 42 1 0 -3.514658 2.294520 2.278348 43 1 0 3.077169 -1.366569 3.210620 44 1 0 -2.649013 4.513984 -1.136471 45 1 0 5.108500 -0.975265 2.276408 46 1 0 3.076546 -0.076601 -1.399487 47 1 0 7.238479 -0.254213 1.288583 48 1 0 5.229145 0.646083 -2.407376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434601 0.000000 3 F 8.741346 4.679042 0.000000 4 O 4.623671 4.273447 6.295120 0.000000 5 N 5.083201 3.605695 6.202169 2.935228 0.000000 6 N 2.562800 5.329501 8.715344 3.126944 4.786605 7 N 5.943482 4.734606 6.555393 2.780952 1.350831 8 N 7.163715 4.954444 6.384982 4.787184 2.190614 9 N 9.356614 12.832210 15.782953 9.531755 11.033399 10 C 3.868270 2.901318 5.673035 1.403637 2.478076 11 C 2.836074 3.106883 6.364753 2.391286 3.840159 12 C 3.680164 2.958898 6.389169 2.405962 1.448627 13 C 5.015933 2.373141 4.138122 2.419063 2.917134 14 C 3.915446 4.121574 6.390965 2.807726 5.025592 15 C 1.752121 4.146511 7.832274 3.027718 4.299485 16 C 5.225416 1.353958 3.590745 3.736920 3.469809 17 C 6.255139 3.617179 3.612227 2.745428 3.672350 18 C 2.539673 6.249622 9.971240 4.400586 5.636578 19 C 6.528766 2.335004 2.344366 4.866963 4.513488 20 C 7.397129 4.111579 2.355021 4.134258 4.671873 21 C 5.964782 3.796006 6.096088 4.204581 1.343448 22 C 1.713739 5.999533 10.143488 5.146956 5.862791 23 C 7.489851 3.592193 1.339136 4.993815 5.003083 24 C 3.981593 7.624866 11.129395 5.190124 6.579325 25 C 7.083597 5.361195 6.620535 4.022357 2.088777 26 C 4.709827 8.716001 12.433901 6.560523 7.714737 27 C 4.973567 8.046757 11.068231 4.897439 6.639703 28 C 6.084207 9.988457 13.536863 7.477968 8.724359 29 C 6.292166 9.408209 12.288961 6.064965 7.786318 30 C 6.770486 10.305886 13.477157 7.270510 8.761863 31 C 8.196074 11.695250 14.736525 8.493728 9.995003 32 H 2.772135 2.352453 6.060911 3.302970 4.110650 33 H 3.291875 3.891124 7.444475 2.589348 2.073150 34 H 3.408099 2.301706 6.355385 3.353312 2.059405 35 H 4.377683 4.973337 6.953313 2.516250 5.183633 36 H 4.786499 3.942335 5.459299 3.088921 5.175424 37 H 3.820075 4.632066 7.073192 3.839052 5.939213 38 H 5.213531 4.605411 6.405783 0.977033 2.440629 39 H 6.462868 4.493019 4.499397 2.319513 3.869739 40 H 6.929957 2.571497 2.608267 5.839986 5.212886 41 H 8.352755 5.195438 2.597133 4.754740 5.470769 42 H 5.868157 3.415581 6.114263 4.877948 2.132944 43 H 2.449006 6.808426 11.101825 6.191906 6.687583 44 H 8.019175 6.364769 7.119550 4.618074 3.129895 45 H 4.442774 8.692662 12.671562 7.062082 7.972499 46 H 4.897998 7.423984 10.143618 3.961844 5.975446 47 H 6.786602 10.848051 14.531083 8.519285 9.635739 48 H 7.114922 9.884604 12.408786 6.214925 8.083676 6 7 8 9 10 6 N 0.000000 7 N 5.071253 0.000000 8 N 6.939873 2.255702 0.000000 9 N 7.609549 10.634850 12.619446 0.000000 10 C 3.223632 2.977641 4.496380 10.363319 0.000000 11 C 2.493962 4.455557 5.939625 10.043654 1.562512 12 C 3.558637 2.426531 3.608697 10.387380 1.547113 13 C 4.667713 3.429054 4.403955 11.811653 1.535044 14 C 3.024035 5.381463 7.022676 10.093650 2.551666 15 C 1.297232 4.886559 6.488299 8.869280 2.556500 16 C 5.517640 4.308733 4.670012 12.910846 2.578586 17 C 5.496941 3.725040 4.737495 12.209838 2.547207 18 C 1.376757 5.972662 7.734990 6.866354 4.435186 19 C 6.848851 5.234687 5.222729 14.210294 3.868344 20 C 6.832440 4.752374 5.281198 13.565626 3.843186 21 C 6.033274 2.198793 1.322382 12.217785 3.601065 22 C 2.313950 6.467502 7.933957 7.778823 4.814328 23 C 7.394401 5.396227 5.487361 14.486420 4.333900 24 C 2.451918 6.674888 8.569551 5.396351 5.539254 25 C 6.380181 1.324078 1.352879 11.665760 4.125896 26 C 3.741671 7.860699 9.645593 4.833316 6.831808 27 C 2.825841 6.459317 8.534171 4.836364 5.588873 28 C 4.875485 8.709465 10.560811 3.510763 7.926594 29 C 4.210899 7.463774 9.552581 3.513666 6.879773 30 C 5.069512 8.537367 10.523543 2.592375 7.953643 31 C 6.464846 9.664098 11.654456 1.162905 9.269976 32 H 3.328832 4.972159 6.097809 10.936958 2.144721 33 H 2.932075 2.727488 4.165138 9.403764 2.158230 34 H 4.035264 3.302300 3.920718 11.067347 2.193606 35 H 2.789864 5.280851 7.163002 9.304237 2.824968 36 H 4.060903 5.508364 6.980004 11.054927 2.766229 37 H 3.260105 6.386660 7.983427 10.143363 3.501712 38 H 3.771289 1.927714 4.060293 9.676965 1.934053 39 H 5.267428 3.577608 4.979723 11.507428 2.704060 40 H 7.580587 6.066495 5.771145 15.048872 4.731690 41 H 7.575836 5.333732 5.875341 13.979334 4.712995 42 H 6.384650 3.228043 2.150418 12.828805 4.008505 43 H 3.357458 7.326571 8.675750 7.751735 5.834187 44 H 7.085634 2.103126 2.148653 11.822117 4.961108 45 H 4.105356 8.284296 9.913603 5.634796 7.129835 46 H 2.441959 5.706969 7.864791 5.657903 4.798979 47 H 5.843100 9.663968 11.440015 3.490089 8.909226 48 H 4.840557 7.591066 9.739530 3.495447 7.202197 11 12 13 14 15 11 C 0.000000 12 C 2.546582 0.000000 13 C 2.525411 2.530793 0.000000 14 C 1.531061 3.902973 3.078075 0.000000 15 C 1.505240 2.900899 3.871841 2.486063 0.000000 16 C 3.163841 3.101729 1.395325 3.840864 4.487906 17 C 3.564555 3.644665 1.396951 3.624382 4.915754 18 C 3.674162 4.430750 5.906470 4.277653 2.220348 19 C 4.441651 4.406393 2.451472 4.858808 5.824945 20 C 4.739240 4.810663 2.442041 4.682249 6.167641 21 C 4.904545 2.535385 3.620648 6.122505 5.429750 22 C 3.914607 4.574084 6.191571 4.755716 2.439143 23 C 5.071441 5.093586 2.798998 5.190179 6.527002 24 C 4.937438 5.543630 7.039936 5.328259 3.582637 25 C 5.643645 3.476224 4.235024 6.569989 6.144534 26 C 6.169102 6.690320 8.338156 6.600188 4.730826 27 C 5.212743 5.777646 7.045708 5.374049 4.116182 28 C 7.358850 7.811715 9.438703 7.674369 5.977172 29 C 6.574552 7.043002 8.314205 6.644559 5.501815 30 C 7.539538 7.971851 9.434608 7.699883 6.305953 31 C 8.913919 9.291919 10.732775 9.005965 7.716902 32 H 1.094748 2.823865 2.626629 2.153536 2.108769 33 H 2.796546 1.093135 3.465581 4.139356 2.570723 34 H 2.763956 1.090051 2.831483 4.235942 3.112304 35 H 2.163337 4.173819 3.550797 1.090815 2.739570 36 H 2.172406 4.241523 2.706778 1.093044 3.441631 37 H 2.165103 4.702827 4.018008 1.093194 2.718893 38 H 3.220062 2.404650 2.743519 3.774763 3.745210 39 H 3.748108 3.875689 2.128558 3.623565 4.939756 40 H 5.154400 5.089974 3.427467 5.639869 6.465457 41 H 5.621672 5.719738 3.427551 5.384368 7.025786 42 H 5.094207 2.876313 3.923741 6.400113 5.613135 43 H 4.949487 5.453298 7.193255 5.796601 3.499390 44 H 6.492036 4.459109 5.035301 7.285684 6.982901 45 H 6.357852 6.878213 8.610407 6.905448 4.862889 46 H 4.554851 5.166889 6.193783 4.614832 3.703227 47 H 8.300387 8.720319 10.425629 8.648861 6.875991 48 H 7.036568 7.467866 8.560026 6.975525 6.131918 16 17 18 19 20 16 C 0.000000 17 C 2.371055 0.000000 18 C 6.638388 6.819137 0.000000 19 C 1.385095 2.783133 7.997696 0.000000 20 C 2.757955 1.391385 8.153316 2.424608 0.000000 21 C 3.749642 4.311364 6.805487 4.513573 4.997024 22 C 6.654445 7.295701 1.373542 8.005742 8.559541 23 C 2.369245 2.387141 8.648408 1.387379 1.386459 24 C 7.910274 7.797522 1.470267 9.262390 9.166412 25 C 4.890966 4.357650 7.234606 5.565984 5.089989 26 C 9.126016 9.158031 2.511733 10.491710 10.523057 27 C 8.103036 7.571615 2.480178 9.406777 8.944807 28 C 10.318871 10.149730 3.780775 11.677531 11.528217 29 C 9.422683 8.738698 3.760222 10.709453 10.101726 30 C 10.458753 9.968644 4.274007 11.783358 11.343839 31 C 11.803265 11.185390 5.703457 13.113555 12.551054 32 H 2.739164 3.840373 4.309414 3.965002 4.806042 33 H 4.138076 4.493707 3.602088 5.471402 5.750738 34 H 2.893007 4.130197 4.760442 4.172812 5.125888 35 H 4.573088 3.843950 4.086237 5.594046 4.999301 36 H 3.385421 2.992796 5.344151 4.165822 3.840090 37 H 4.555369 4.623385 4.298330 5.515395 5.570316 38 H 4.028091 2.921213 4.919237 5.086639 4.241064 39 H 3.350481 1.084194 6.610068 3.867234 2.150556 40 H 2.153241 3.866442 8.648025 1.083359 3.410564 41 H 3.841976 2.166057 8.924096 3.399962 1.084113 42 H 3.674071 4.797221 7.078490 4.364843 5.361470 43 H 7.572378 8.335374 2.219027 8.912533 9.585553 44 H 5.779930 4.911432 7.940976 6.351154 5.551014 45 H 9.253604 9.553103 2.745303 10.620922 10.891560 46 H 7.334763 6.607008 2.664306 8.594404 7.969612 47 H 11.253226 11.182040 4.657730 12.620317 12.558994 48 H 9.759246 8.817843 4.628109 10.991831 10.148407 21 22 23 24 25 21 C 0.000000 22 C 6.867201 0.000000 23 C 5.063986 8.846853 0.000000 24 C 7.786170 2.540537 9.801299 0.000000 25 C 2.087618 7.659274 5.630276 7.912851 0.000000 26 C 8.848550 3.033598 11.105025 1.402816 9.048420 27 C 7.917808 3.774820 9.755070 1.402565 7.685946 28 C 9.874763 4.416550 12.207390 2.425105 9.859351 29 C 9.047235 4.957935 10.988398 2.425079 8.620785 30 C 9.970437 5.222945 12.161101 2.803980 9.669897 31 C 11.191127 6.628904 13.430937 4.233449 10.738787 32 H 4.946887 4.215662 4.831445 5.688075 6.037802 33 H 3.207244 3.818722 6.134493 4.615852 3.868724 34 H 2.649723 4.587590 5.117070 6.016906 4.136109 35 H 6.394586 4.860342 5.746258 4.886229 6.514324 36 H 6.149550 5.780930 4.332825 6.391007 6.576306 37 H 7.005894 4.634527 5.942409 5.357633 7.589738 38 H 3.681606 5.662896 5.141010 5.599895 3.149236 39 H 4.700050 7.278121 3.375271 7.419326 4.306922 40 H 5.019685 8.504813 2.161946 9.976622 6.308583 41 H 5.786869 9.433479 2.144040 9.841652 5.564176 42 H 1.081223 6.932932 5.152013 8.176000 3.147230 43 H 7.604250 1.080541 9.817486 2.949933 8.465264 44 H 3.132856 8.480180 6.223440 8.477549 1.081299 45 H 9.024059 2.738856 11.351643 2.164024 9.451467 46 H 7.293751 4.034193 8.845461 2.145320 6.954167 47 H 10.739962 5.079346 13.200121 3.408914 10.784750 48 H 9.355973 5.899238 11.139103 3.408914 8.698842 26 27 28 29 30 26 C 0.000000 27 C 2.414025 0.000000 28 C 1.385086 2.788630 0.000000 29 C 2.787923 1.385989 2.425316 0.000000 30 C 2.412793 2.413132 1.402635 1.401613 0.000000 31 C 3.719192 3.721017 2.453231 2.454562 1.429471 32 H 6.810626 6.135927 8.077051 7.514828 8.391486 33 H 5.712217 4.899351 6.805085 6.136359 6.993606 34 H 7.055444 6.459216 8.268943 7.764975 8.588532 35 H 6.217712 4.678907 7.157228 5.863699 7.011430 36 H 7.681241 6.358680 8.738650 7.597010 8.708045 37 H 6.508873 5.557078 7.607366 6.807153 7.743620 38 H 6.932256 5.233404 7.779342 6.305860 7.512234 39 H 8.809187 7.014091 9.692999 8.088710 9.378203 40 H 11.147026 10.229871 12.381910 11.559979 12.577765 41 H 11.223032 9.490648 12.155754 10.569953 11.864383 42 H 9.169883 8.470776 10.277420 9.656924 10.504985 43 H 2.928367 4.320831 4.264216 5.322579 5.305317 44 H 9.611538 8.099465 10.309625 8.910709 9.992892 45 H 1.085228 3.403741 2.131627 3.873042 3.389779 46 H 3.391903 1.084351 3.872881 2.149881 3.400553 47 H 2.148136 3.873455 1.084842 3.407404 2.157453 48 H 3.872850 2.148807 3.407561 1.084939 2.156452 31 32 33 34 35 31 C 0.000000 32 H 9.791913 0.000000 33 H 8.308974 3.266030 0.000000 34 H 9.948177 2.613064 1.780636 0.000000 35 H 8.253468 3.059577 4.236513 4.734750 0.000000 36 H 9.986825 2.501875 4.709893 4.536061 1.776808 37 H 9.053485 2.480249 4.848695 4.879174 1.774763 38 H 8.676663 4.034253 2.581620 3.457364 3.469810 39 H 10.526250 4.294596 4.527887 4.586562 3.523897 40 H 13.934734 4.495029 6.149083 4.652589 6.468940 41 H 13.008857 5.783206 6.605343 6.127442 5.556733 42 H 11.772465 4.907681 3.594705 2.551306 6.829173 43 H 6.640856 5.149759 4.661714 5.370261 5.916828 44 H 10.963333 6.969886 4.761758 5.188175 7.111195 45 H 4.582917 6.844777 5.922682 7.080426 6.682659 46 H 4.601497 5.563184 4.405909 5.948422 3.822448 47 H 2.673071 8.957248 7.697308 9.111827 8.176465 48 H 2.675431 8.042650 6.624002 8.286865 6.081907 36 37 38 39 40 36 H 0.000000 37 H 1.773241 0.000000 38 H 3.977075 4.810056 0.000000 39 H 3.128143 4.679040 2.436426 0.000000 40 H 4.977149 6.168544 6.062996 4.950497 0.000000 41 H 4.501001 6.270069 4.792990 2.503287 4.298253 42 H 6.415709 7.181993 4.510826 5.361370 4.651067 43 H 6.817208 5.595950 6.657806 8.339571 9.343053 44 H 7.260169 8.336384 3.675023 4.697109 7.128290 45 H 7.992549 6.718928 7.463375 9.316129 11.187131 46 H 5.526397 4.945740 4.318025 5.993308 9.470187 47 H 9.724917 8.520574 8.811611 10.751721 13.286760 48 H 7.842550 7.222071 6.388586 8.061698 11.900501 41 42 43 44 45 41 H 0.000000 42 H 6.240383 0.000000 43 H 10.478789 7.597690 0.000000 44 H 5.837926 4.163694 9.288018 0.000000 45 H 11.662515 9.222276 2.269841 10.097456 0.000000 46 H 8.469590 7.911552 4.787182 7.343342 4.295189 47 H 13.207920 11.095298 4.716785 11.241845 2.456119 48 H 10.512723 10.056215 6.343789 8.867990 4.957940 46 47 48 46 H 0.000000 47 H 4.957717 0.000000 48 H 2.484311 4.302101 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740729 0.0627376 0.0596695 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0279409190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.000003 -0.000011 0.000004 Rot= 1.000000 -0.000008 -0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 985. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3041 2460. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887627 A.U. after 5 cycles NFock= 5 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 -0.000005532 -0.000001385 -0.000011739 2 9 0.000001293 -0.000001139 0.000000032 3 9 -0.000003401 -0.000000522 -0.000000344 4 8 0.000001174 0.000002279 -0.000003621 5 7 0.000001692 0.000008548 0.000016344 6 7 0.000000239 -0.000000933 0.000008859 7 7 0.000001673 -0.000001153 -0.000006244 8 7 0.000011083 -0.000003018 0.000000869 9 7 -0.000008653 -0.000005033 0.000002516 10 6 -0.000000930 -0.000006492 0.000010256 11 6 0.000000126 0.000007389 -0.000004379 12 6 -0.000000434 -0.000000197 -0.000006927 13 6 -0.000002624 0.000001019 -0.000013269 14 6 -0.000001097 -0.000003861 -0.000003698 15 6 0.000003541 -0.000000477 0.000008464 16 6 -0.000000751 -0.000002215 0.000007225 17 6 0.000003657 0.000001219 0.000003292 18 6 -0.000004748 0.000000729 -0.000002581 19 6 -0.000002913 0.000000159 -0.000002839 20 6 -0.000007995 -0.000001911 0.000001962 21 6 -0.000005064 -0.000010935 -0.000009729 22 6 0.000004284 -0.000000927 0.000001534 23 6 0.000009204 0.000002756 -0.000001917 24 6 0.000004149 -0.000001571 -0.000000560 25 6 -0.000006233 0.000000419 0.000005071 26 6 0.000004549 0.000004945 -0.000006470 27 6 -0.000000963 0.000000704 -0.000002876 28 6 -0.000012525 -0.000003722 0.000000970 29 6 0.000002314 -0.000002158 0.000007929 30 6 -0.000000735 -0.000000954 -0.000004640 31 6 0.000012015 0.000011323 -0.000002940 32 1 0.000001566 -0.000002101 0.000002730 33 1 0.000000654 -0.000000095 -0.000001410 34 1 -0.000001726 -0.000000767 0.000002410 35 1 -0.000000211 0.000002090 0.000000657 36 1 -0.000000618 0.000000202 -0.000001682 37 1 -0.000000277 -0.000000488 -0.000001956 38 1 0.000001319 0.000002594 -0.000000011 39 1 0.000001625 0.000001219 0.000001293 40 1 0.000001231 -0.000000831 0.000000380 41 1 0.000000344 0.000000966 0.000000327 42 1 -0.000002309 0.000003050 0.000003578 43 1 0.000001849 -0.000001032 -0.000001068 44 1 -0.000000903 0.000001213 0.000002166 45 1 0.000000117 -0.000001320 0.000003689 46 1 -0.000000417 0.000000916 -0.000000542 47 1 0.000001810 -0.000000239 0.000000970 48 1 -0.000000447 0.000001737 -0.000002081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016344 RMS 0.000004481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010143 RMS 0.000002191 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= -7.49D-09 DEPred=-7.19D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.13D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00155 0.00321 0.00400 0.00470 0.00729 Eigenvalues --- 0.00779 0.00974 0.01267 0.01485 0.01681 Eigenvalues --- 0.01710 0.01791 0.01959 0.01982 0.02048 Eigenvalues --- 0.02063 0.02126 0.02133 0.02161 0.02165 Eigenvalues --- 0.02171 0.02172 0.02190 0.02202 0.02207 Eigenvalues --- 0.02227 0.02236 0.02261 0.02266 0.02274 Eigenvalues --- 0.02395 0.02477 0.02514 0.02613 0.02840 Eigenvalues --- 0.03834 0.03921 0.04881 0.04976 0.05442 Eigenvalues --- 0.05622 0.05695 0.05834 0.05888 0.06543 Eigenvalues --- 0.06775 0.08138 0.08297 0.09383 0.12784 Eigenvalues --- 0.14592 0.15841 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16007 Eigenvalues --- 0.16056 0.16073 0.16456 0.16524 0.17121 Eigenvalues --- 0.17838 0.18830 0.20379 0.21972 0.22321 Eigenvalues --- 0.22682 0.23394 0.23559 0.24143 0.24259 Eigenvalues --- 0.24370 0.24636 0.24842 0.24981 0.25015 Eigenvalues --- 0.25054 0.25353 0.25829 0.26179 0.26519 Eigenvalues --- 0.27384 0.27667 0.29097 0.29448 0.31073 Eigenvalues --- 0.31583 0.32892 0.33708 0.34423 0.34463 Eigenvalues --- 0.34476 0.34513 0.34773 0.35017 0.35150 Eigenvalues --- 0.35383 0.35400 0.35470 0.35496 0.35515 Eigenvalues --- 0.35606 0.35615 0.35841 0.35926 0.36063 Eigenvalues --- 0.36563 0.41242 0.41581 0.42255 0.42734 Eigenvalues --- 0.42851 0.44191 0.45187 0.45703 0.46318 Eigenvalues --- 0.46607 0.47194 0.47371 0.47499 0.47575 Eigenvalues --- 0.47896 0.48544 0.49344 0.49765 0.53009 Eigenvalues --- 0.53233 0.54205 0.56392 0.57030 0.60709 Eigenvalues --- 0.62930 0.65282 1.27252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.37895693D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.94250 -0.94250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026956 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31103 -0.00001 0.00003 -0.00002 0.00001 3.31104 R2 3.23850 0.00001 -0.00000 0.00001 0.00000 3.23850 R3 2.55861 0.00000 0.00001 -0.00000 0.00001 2.55862 R4 2.53060 0.00000 -0.00000 0.00000 0.00000 2.53060 R5 2.65249 0.00001 -0.00002 0.00001 -0.00001 2.65248 R6 1.84633 0.00000 -0.00000 0.00000 -0.00000 1.84632 R7 2.55270 0.00001 -0.00000 0.00000 0.00000 2.55270 R8 2.73751 -0.00000 -0.00000 -0.00000 -0.00000 2.73751 R9 2.53875 -0.00000 0.00000 -0.00000 -0.00000 2.53875 R10 2.45141 -0.00000 -0.00001 -0.00000 -0.00001 2.45140 R11 2.60169 -0.00001 0.00001 -0.00001 0.00001 2.60170 R12 2.50215 0.00000 -0.00001 0.00000 -0.00000 2.50214 R13 2.49894 -0.00000 -0.00001 -0.00000 -0.00001 2.49893 R14 2.55657 -0.00001 0.00001 -0.00001 -0.00000 2.55657 R15 2.19757 -0.00001 -0.00000 -0.00000 -0.00000 2.19757 R16 2.95272 -0.00000 0.00001 -0.00001 -0.00000 2.95272 R17 2.92362 -0.00000 0.00000 -0.00001 -0.00000 2.92362 R18 2.90081 0.00000 0.00000 -0.00000 0.00000 2.90082 R19 2.89329 0.00000 0.00000 0.00000 0.00001 2.89329 R20 2.84449 0.00000 -0.00001 0.00000 -0.00000 2.84449 R21 2.06877 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06573 0.00000 0.00000 -0.00000 0.00000 2.06573 R23 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R24 2.63678 0.00000 -0.00001 0.00000 -0.00001 2.63677 R25 2.63986 -0.00000 0.00001 -0.00001 0.00000 2.63986 R26 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06555 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00001 -0.00000 0.00001 2.61746 R30 2.62934 0.00000 -0.00001 0.00000 -0.00000 2.62933 R31 2.04883 0.00000 -0.00000 0.00000 -0.00000 2.04883 R32 2.59562 -0.00000 -0.00001 0.00000 -0.00000 2.59562 R33 2.77840 0.00000 -0.00000 0.00000 -0.00000 2.77840 R34 2.62177 -0.00000 -0.00001 0.00000 -0.00001 2.62176 R35 2.04725 -0.00000 -0.00000 0.00000 -0.00000 2.04725 R36 2.62003 -0.00000 0.00001 -0.00000 0.00000 2.62003 R37 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R38 2.04321 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04193 0.00000 0.00000 0.00000 0.00000 2.04193 R40 2.65094 -0.00000 -0.00000 0.00000 -0.00000 2.65093 R41 2.65046 0.00000 -0.00000 0.00000 -0.00000 2.65046 R42 2.04336 0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61743 -0.00001 0.00000 -0.00001 -0.00000 2.61743 R44 2.05078 0.00000 0.00000 0.00000 0.00001 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 0.00000 2.61914 R46 2.04913 0.00000 0.00000 -0.00000 0.00000 2.04913 R47 2.65060 0.00000 -0.00001 0.00000 -0.00000 2.65059 R48 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05006 R49 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R50 2.05024 0.00000 -0.00000 0.00000 0.00000 2.05024 R51 2.70131 0.00000 0.00001 0.00000 0.00001 2.70132 A1 1.56124 0.00000 -0.00000 -0.00000 -0.00000 1.56124 A2 1.87279 0.00000 0.00002 0.00002 0.00004 1.87283 A3 2.09674 -0.00000 -0.00002 -0.00001 -0.00002 2.09671 A4 1.90925 0.00000 0.00001 -0.00000 0.00000 1.90925 A5 2.27662 0.00000 0.00001 0.00001 0.00002 2.27665 A6 1.95888 0.00000 0.00002 -0.00000 0.00002 1.95890 A7 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A8 1.79032 0.00001 0.00001 -0.00000 0.00000 1.79032 A9 1.87327 -0.00000 -0.00000 0.00000 0.00000 1.87327 A10 1.90506 -0.00000 0.00002 0.00000 0.00002 1.90509 A11 1.93260 0.00000 -0.00000 -0.00000 -0.00000 1.93259 A12 1.91909 0.00000 -0.00001 0.00001 0.00000 1.91909 A13 1.90641 -0.00000 -0.00000 -0.00000 -0.00001 1.90640 A14 1.92670 -0.00000 0.00000 -0.00001 -0.00001 1.92669 A15 1.93973 -0.00000 0.00000 -0.00001 -0.00001 1.93971 A16 1.97004 0.00000 -0.00000 0.00001 0.00001 1.97005 A17 1.85520 0.00000 0.00000 0.00001 0.00001 1.85521 A18 1.91852 0.00000 0.00000 0.00001 0.00001 1.91853 A19 1.90358 0.00000 -0.00000 -0.00000 -0.00001 1.90357 A20 1.87357 -0.00000 0.00000 -0.00001 -0.00001 1.87356 A21 1.94748 -0.00000 0.00003 -0.00002 0.00001 1.94749 A22 1.89353 0.00000 -0.00002 0.00001 -0.00001 1.89352 A23 1.87780 0.00000 0.00000 -0.00000 0.00000 1.87781 A24 1.89250 0.00000 0.00001 -0.00000 0.00001 1.89251 A25 1.94412 0.00000 -0.00002 0.00001 -0.00001 1.94411 A26 1.90758 0.00000 -0.00001 0.00001 0.00000 1.90758 A27 2.15029 -0.00001 0.00002 -0.00002 0.00000 2.15030 A28 2.10413 0.00000 -0.00001 0.00001 -0.00000 2.10413 A29 2.02874 0.00000 -0.00001 0.00001 -0.00000 2.02874 A30 1.92101 -0.00000 -0.00000 -0.00001 -0.00001 1.92100 A31 1.93124 0.00000 0.00001 -0.00000 0.00001 1.93124 A32 1.92099 0.00000 0.00001 0.00000 0.00001 1.92100 A33 1.90067 0.00000 -0.00000 0.00000 -0.00000 1.90066 A34 1.89726 0.00000 -0.00001 0.00001 -0.00000 1.89725 A35 1.89203 -0.00000 -0.00000 0.00000 -0.00000 1.89203 A36 1.98156 -0.00000 -0.00001 0.00000 -0.00001 1.98156 A37 2.10985 0.00000 -0.00001 -0.00000 -0.00001 2.10984 A38 2.19148 -0.00000 0.00002 -0.00000 0.00002 2.19150 A39 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04136 0.00000 -0.00001 0.00001 -0.00000 2.04136 A41 2.15886 -0.00000 0.00001 -0.00001 0.00000 2.15887 A42 2.13420 -0.00000 0.00000 -0.00000 -0.00000 2.13420 A43 2.05267 -0.00000 -0.00001 -0.00000 -0.00001 2.05266 A44 2.09628 0.00000 0.00000 0.00001 0.00001 2.09629 A45 1.99953 -0.00000 -0.00001 -0.00000 -0.00001 1.99952 A46 2.07470 -0.00000 -0.00000 -0.00000 -0.00001 2.07469 A47 2.20894 0.00000 0.00002 0.00000 0.00002 2.20896 A48 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 A49 2.11131 -0.00000 -0.00001 -0.00000 -0.00001 2.11129 A50 2.12247 0.00000 0.00001 0.00001 0.00001 2.12249 A51 2.06799 -0.00000 0.00001 -0.00000 0.00000 2.06800 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09296 0.00000 -0.00001 0.00000 -0.00000 2.09296 A54 1.92887 -0.00000 -0.00001 0.00000 -0.00000 1.92886 A55 2.14401 0.00001 -0.00001 0.00001 0.00000 2.14402 A56 2.21029 -0.00000 0.00002 -0.00002 -0.00000 2.21029 A57 1.92354 -0.00000 0.00001 -0.00000 0.00001 1.92355 A58 2.10735 0.00000 -0.00001 0.00000 -0.00000 2.10735 A59 2.25228 0.00000 -0.00000 -0.00000 -0.00000 2.25228 A60 2.06973 -0.00000 0.00001 -0.00001 0.00000 2.06973 A61 2.08630 -0.00000 -0.00000 -0.00000 -0.00000 2.08630 A62 2.12715 0.00000 -0.00001 0.00001 0.00000 2.12715 A63 2.12739 -0.00000 0.00001 -0.00000 0.00001 2.12739 A64 2.08330 0.00000 -0.00000 0.00000 0.00000 2.08330 A65 2.07249 -0.00000 -0.00001 0.00000 -0.00001 2.07249 A66 2.00425 -0.00000 -0.00001 0.00000 -0.00000 2.00425 A67 2.12246 0.00000 0.00001 0.00000 0.00001 2.12247 A68 2.15647 -0.00000 -0.00000 -0.00001 -0.00001 2.15646 A69 2.10984 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10010 0.00000 0.00001 0.00000 0.00001 2.10011 A71 2.07321 -0.00000 -0.00001 -0.00000 -0.00001 2.07320 A72 2.10899 -0.00000 0.00001 -0.00000 0.00000 2.10899 A73 2.07121 0.00000 -0.00001 0.00000 -0.00000 2.07121 A74 2.10299 0.00000 -0.00000 -0.00000 -0.00000 2.10298 A75 2.09230 0.00000 0.00001 0.00000 0.00001 2.09231 A76 2.10076 -0.00000 -0.00000 -0.00000 -0.00001 2.10076 A77 2.09011 -0.00000 -0.00000 0.00000 -0.00000 2.09011 A78 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A79 2.10039 -0.00000 0.00001 -0.00001 -0.00000 2.10039 A80 2.08985 -0.00000 -0.00001 0.00000 -0.00000 2.08985 A81 2.08979 -0.00000 -0.00001 -0.00000 -0.00001 2.08978 A82 2.09513 0.00000 0.00000 0.00000 0.00001 2.09514 A83 2.09826 0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14049 0.00000 -0.00006 0.00007 0.00001 3.14050 A85 3.14104 0.00001 -0.00028 0.00037 0.00008 3.14112 D1 0.00645 0.00000 -0.00003 0.00005 0.00002 0.00648 D2 3.12354 0.00000 -0.00000 0.00001 0.00001 3.12354 D3 -0.00458 -0.00000 0.00001 -0.00003 -0.00002 -0.00460 D4 3.13205 0.00000 0.00005 -0.00000 0.00005 3.13210 D5 -2.78706 -0.00000 0.00022 0.00001 0.00024 -2.78682 D6 -0.70779 0.00000 0.00022 0.00003 0.00025 -0.70754 D7 1.41669 0.00000 0.00023 0.00002 0.00025 1.41694 D8 3.10946 0.00000 0.00002 0.00002 0.00004 3.10949 D9 0.00066 0.00000 -0.00006 0.00012 0.00007 0.00072 D10 -0.99302 0.00000 -0.00020 0.00005 -0.00014 -0.99316 D11 1.09081 0.00000 -0.00017 0.00004 -0.00013 1.09068 D12 -3.13052 0.00000 -0.00019 0.00006 -0.00013 -3.13066 D13 2.10792 -0.00000 -0.00011 -0.00007 -0.00018 2.10774 D14 -2.09143 -0.00000 -0.00008 -0.00008 -0.00016 -2.09160 D15 -0.02958 -0.00000 -0.00010 -0.00007 -0.00017 -0.02975 D16 -0.00580 -0.00000 0.00009 -0.00019 -0.00010 -0.00591 D17 -3.14103 0.00000 -0.00000 -0.00002 -0.00002 -3.14106 D18 -3.11012 -0.00000 0.00001 -0.00008 -0.00007 -3.11019 D19 0.03783 0.00000 -0.00008 0.00009 0.00001 0.03784 D20 -0.00638 -0.00000 0.00003 -0.00005 -0.00002 -0.00640 D21 -3.12212 -0.00000 0.00001 -0.00001 -0.00000 -3.12212 D22 0.00278 0.00000 -0.00002 0.00003 0.00001 0.00278 D23 -3.13352 -0.00000 -0.00003 0.00001 -0.00002 -3.13354 D24 0.00471 -0.00000 0.00001 -0.00002 -0.00001 0.00471 D25 3.14108 -0.00000 0.00003 -0.00006 -0.00003 3.14105 D26 0.00804 0.00000 -0.00008 0.00017 0.00009 0.00813 D27 -3.14021 -0.00000 0.00002 -0.00001 0.00001 -3.14020 D28 -0.00807 -0.00000 0.00004 -0.00009 -0.00005 -0.00812 D29 3.13887 -0.00000 0.00002 -0.00005 -0.00003 3.13884 D30 -0.90422 -0.00000 0.00004 -0.00005 -0.00001 -0.90422 D31 1.26053 0.00000 0.00005 -0.00004 0.00000 1.26054 D32 -2.97330 -0.00000 0.00005 -0.00005 -0.00000 -2.97330 D33 -2.97445 -0.00000 0.00003 -0.00006 -0.00003 -2.97449 D34 -0.80971 0.00000 0.00003 -0.00005 -0.00002 -0.80973 D35 1.23965 -0.00000 0.00003 -0.00006 -0.00003 1.23962 D36 1.19196 -0.00000 0.00004 -0.00005 -0.00001 1.19195 D37 -2.92647 0.00000 0.00004 -0.00004 -0.00000 -2.92648 D38 -0.87712 -0.00000 0.00004 -0.00005 -0.00001 -0.87713 D39 1.16469 -0.00000 -0.00010 -0.00001 -0.00010 1.16459 D40 -0.91975 0.00000 -0.00010 -0.00000 -0.00010 -0.91985 D41 -3.01950 -0.00000 -0.00009 -0.00002 -0.00010 -3.01960 D42 -3.06792 -0.00000 -0.00009 0.00001 -0.00009 -3.06801 D43 1.13082 0.00000 -0.00010 0.00001 -0.00009 1.13074 D44 -0.96893 -0.00000 -0.00008 -0.00000 -0.00009 -0.96902 D45 -0.96335 -0.00000 -0.00011 0.00000 -0.00011 -0.96346 D46 -3.04779 0.00000 -0.00011 0.00001 -0.00011 -3.04790 D47 1.13564 -0.00000 -0.00010 -0.00001 -0.00011 1.13554 D48 -3.08654 0.00000 -0.00010 -0.00001 -0.00011 -3.08665 D49 0.06292 -0.00000 -0.00011 -0.00003 -0.00013 0.06279 D50 1.13733 0.00000 -0.00009 -0.00002 -0.00011 1.13722 D51 -1.99640 0.00000 -0.00010 -0.00003 -0.00013 -1.99653 D52 -0.97482 -0.00000 -0.00007 -0.00002 -0.00010 -0.97491 D53 2.17464 -0.00000 -0.00008 -0.00004 -0.00012 2.17453 D54 1.12481 0.00000 -0.00007 0.00003 -0.00004 1.12477 D55 -0.97676 0.00000 -0.00007 0.00003 -0.00003 -0.97680 D56 -3.06757 0.00000 -0.00007 0.00003 -0.00004 -3.06761 D57 -1.06892 -0.00000 -0.00007 0.00002 -0.00005 -1.06897 D58 3.11269 -0.00000 -0.00007 0.00002 -0.00004 3.11264 D59 1.02188 -0.00000 -0.00007 0.00002 -0.00005 1.02183 D60 -3.11866 0.00000 -0.00007 0.00003 -0.00004 -3.11869 D61 1.06295 0.00000 -0.00007 0.00004 -0.00003 1.06292 D62 -1.02785 0.00000 -0.00007 0.00003 -0.00004 -1.02789 D63 1.93884 0.00000 0.00009 0.00007 0.00016 1.93900 D64 -1.23038 0.00000 0.00012 0.00003 0.00014 -1.23024 D65 -2.16798 -0.00000 0.00009 0.00007 0.00016 -2.16782 D66 0.94599 -0.00000 0.00012 0.00002 0.00014 0.94613 D67 -0.09966 0.00000 0.00009 0.00006 0.00015 -0.09951 D68 3.01431 -0.00000 0.00012 0.00001 0.00013 3.01444 D69 0.00183 -0.00000 0.00002 -0.00002 -0.00000 0.00183 D70 -3.13919 -0.00000 -0.00000 -0.00001 -0.00001 -3.13920 D71 3.13587 -0.00000 0.00003 -0.00001 0.00002 3.13589 D72 -0.00515 -0.00000 0.00000 0.00000 0.00001 -0.00514 D73 3.13848 0.00000 -0.00001 0.00002 0.00001 3.13849 D74 0.00581 0.00000 -0.00002 0.00001 -0.00000 0.00581 D75 0.00423 -0.00000 -0.00001 0.00000 -0.00001 0.00422 D76 -3.12844 -0.00000 -0.00002 0.00000 -0.00002 -3.12847 D77 -3.13880 0.00000 -0.00001 0.00001 -0.00001 -3.13881 D78 0.00298 0.00000 -0.00001 0.00000 -0.00001 0.00297 D79 0.00224 0.00000 0.00001 -0.00001 -0.00000 0.00224 D80 -3.13917 -0.00000 0.00001 -0.00001 0.00000 -3.13917 D81 -0.00053 0.00000 0.00001 -0.00000 0.00001 -0.00053 D82 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D83 3.13192 0.00000 0.00002 -0.00000 0.00002 3.13194 D84 -0.00893 0.00000 0.00001 0.00000 0.00001 -0.00892 D85 0.00214 0.00000 0.00000 0.00001 0.00001 0.00215 D86 -3.13397 -0.00000 -0.00004 -0.00002 -0.00006 -3.13403 D87 3.13795 0.00000 0.00001 0.00003 0.00004 3.13799 D88 0.00184 -0.00000 -0.00003 -0.00000 -0.00003 0.00181 D89 -3.03524 -0.00000 -0.00034 -0.00011 -0.00044 -3.03568 D90 0.10716 -0.00000 -0.00032 -0.00011 -0.00043 0.10673 D91 0.11236 -0.00000 -0.00035 -0.00012 -0.00047 0.11188 D92 -3.02843 -0.00000 -0.00033 -0.00013 -0.00046 -3.02889 D93 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00184 0.00000 -0.00001 0.00001 -0.00000 0.00184 D95 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D96 -3.13994 0.00000 -0.00001 0.00001 -0.00001 -3.13994 D97 3.14090 -0.00000 -0.00001 0.00001 -0.00000 3.14089 D98 -0.00266 -0.00000 0.00000 0.00000 0.00000 -0.00266 D99 -0.00143 0.00000 -0.00000 0.00001 0.00001 -0.00142 D100 3.13820 0.00000 0.00001 -0.00000 0.00001 3.13821 D101 -3.13562 -0.00000 -0.00001 -0.00001 -0.00002 -3.13565 D102 0.01465 -0.00000 -0.00004 -0.00002 -0.00005 0.01459 D103 0.00517 -0.00000 -0.00003 -0.00001 -0.00003 0.00513 D104 -3.12774 -0.00000 -0.00005 -0.00001 -0.00007 -3.12781 D105 3.13650 0.00000 0.00001 0.00001 0.00002 3.13652 D106 -0.00313 -0.00000 0.00001 0.00001 0.00002 -0.00312 D107 -0.00431 0.00000 0.00002 0.00000 0.00003 -0.00428 D108 3.13924 0.00000 0.00003 0.00000 0.00003 3.13927 D109 -0.00251 0.00000 0.00001 0.00001 0.00002 -0.00249 D110 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D111 3.13054 0.00000 0.00003 0.00002 0.00005 3.13059 D112 -0.00701 0.00000 0.00003 0.00000 0.00003 -0.00698 D113 0.00080 -0.00000 -0.00000 -0.00001 -0.00001 0.00080 D114 -3.13964 -0.00000 -0.00001 0.00000 -0.00001 -3.13965 D115 3.14040 -0.00000 -0.00000 -0.00000 -0.00001 3.14040 D116 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 D117 -0.00109 -0.00000 0.00001 -0.00001 0.00000 -0.00109 D118 -3.14098 -0.00000 0.00001 -0.00002 -0.00001 -3.14099 D119 3.13648 0.00000 0.00002 0.00000 0.00002 3.13650 D120 -0.00341 -0.00000 0.00002 -0.00000 0.00001 -0.00340 D121 0.00194 0.00000 -0.00002 0.00001 -0.00001 0.00193 D122 -3.14136 0.00000 -0.00001 0.00002 0.00000 -3.14136 D123 -3.14080 -0.00000 -0.00001 0.00000 -0.00001 -3.14081 D124 -0.00091 0.00000 -0.00001 0.00001 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001569 0.000006 NO RMS Displacement 0.000270 0.000004 NO Predicted change in Energy=-4.340103D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735145 2.573742 2 9 0 -3.567891 -1.080774 1.756188 3 9 0 -7.015040 -1.103113 -1.407695 4 8 0 -0.869521 0.254778 -1.276541 5 7 0 -2.101567 2.040000 0.700942 6 7 0 1.542111 -1.029984 0.243656 7 7 0 -1.792223 2.733185 -0.416442 8 7 0 -3.457959 3.760157 0.705534 9 7 0 8.625502 0.996879 -1.659647 10 6 0 -1.554105 -0.222819 -0.148078 11 6 0 -0.890949 -1.577551 0.259803 12 6 0 -1.412941 0.801718 1.002554 13 6 0 -3.035295 -0.462372 -0.472201 14 6 0 -0.803690 -2.531280 -0.934745 15 6 0 0.471245 -1.400319 0.875234 16 6 0 -3.968312 -0.876634 0.479001 17 6 0 -3.517014 -0.278254 -1.770479 18 6 0 2.642948 -0.980623 1.068997 19 6 0 -5.306198 -1.098410 0.197262 20 6 0 -4.851156 -0.488524 -2.104842 21 6 0 -3.097082 2.664458 1.351981 22 6 0 2.394487 -1.330447 2.373797 23 6 0 -5.726199 -0.895377 -1.109329 24 6 0 3.935805 -0.567050 0.504053 25 6 0 -2.635734 3.752693 -0.368789 26 6 0 5.120910 -0.613758 1.253206 27 6 0 3.992986 -0.110774 -0.820986 28 6 0 6.326635 -0.212394 0.702217 29 6 0 5.194397 0.292262 -1.382360 30 6 0 6.371477 0.245253 -0.622896 31 6 0 7.614094 0.659631 -1.195256 32 1 0 -1.539184 -2.019242 1.023465 33 1 0 -0.351080 1.020639 1.142092 34 1 0 -1.826036 0.413373 1.933551 35 1 0 -0.142192 -2.117071 -1.696800 36 1 0 -1.792087 -2.691597 -1.373060 37 1 0 -0.407186 -3.498355 -0.614391 38 1 0 -1.043340 1.214298 -1.337386 39 1 0 -2.808223 0.031494 -2.530181 40 1 0 -5.993412 -1.417823 0.971458 41 1 0 -5.213041 -0.342436 -3.116276 42 1 0 -3.514874 2.294470 2.278051 43 1 0 3.077195 -1.366982 3.210544 44 1 0 -2.648312 4.514190 -1.136365 45 1 0 5.108371 -0.974498 2.276651 46 1 0 3.076576 -0.077226 -1.399679 47 1 0 7.238296 -0.253383 1.288800 48 1 0 5.229137 0.645552 -2.407579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434571 0.000000 3 F 8.741371 4.679048 0.000000 4 O 4.623754 4.273446 6.295115 0.000000 5 N 5.083384 3.605951 6.202236 2.935199 0.000000 6 N 2.562792 5.329395 8.715339 3.126912 4.786471 7 N 5.943546 4.734934 6.555728 2.780944 1.350831 8 N 7.163939 4.954854 6.385136 4.787098 2.190607 9 N 9.356641 12.832124 15.782902 9.531681 11.033154 10 C 3.868353 2.901318 5.673038 1.403632 2.478084 11 C 2.836067 3.106763 6.364756 2.391285 3.840167 12 C 3.680340 2.958978 6.389146 2.405976 1.448627 13 C 5.015986 2.373140 4.138124 2.419058 2.917187 14 C 3.915380 4.121394 6.390947 2.807718 5.025590 15 C 1.752126 4.146421 7.832277 3.027728 4.299481 16 C 5.225428 1.353963 3.590748 3.736914 3.469978 17 C 6.255216 3.617181 3.612227 2.745418 3.672290 18 C 2.539677 6.249543 9.971245 4.400591 5.636493 19 C 6.528774 2.335009 2.344366 4.866962 4.513643 20 C 7.397188 4.111579 2.355021 4.134248 4.671842 21 C 5.965074 3.796289 6.095966 4.204487 1.343447 22 C 1.713739 5.999478 10.143499 5.147005 5.862838 23 C 7.489880 3.592193 1.339137 4.993810 5.003147 24 C 3.981601 7.624776 11.129382 5.190094 6.579160 25 C 7.083712 5.361609 6.620914 4.022304 2.088774 26 C 4.709842 8.715868 12.433870 6.560430 7.714376 27 C 4.973575 8.046713 11.068225 4.897462 6.639704 28 C 6.084220 9.988323 13.536817 7.477861 8.723983 29 C 6.292178 9.408156 12.288940 6.064957 7.786259 30 C 6.770507 10.305796 13.477123 7.270447 8.761629 31 C 8.196101 11.695162 14.736484 8.493659 9.994751 32 H 2.772096 2.352288 6.060927 3.302975 4.110687 33 H 3.291987 3.891134 7.444468 2.589422 2.073142 34 H 3.408373 2.301737 6.355267 3.353321 2.059408 35 H 4.377658 4.973173 6.953253 2.516206 5.183585 36 H 4.786431 3.942134 5.459278 3.088943 5.175449 37 H 3.819954 4.631889 7.073206 3.839037 5.939226 38 H 5.213536 4.605531 6.405976 0.977033 2.440576 39 H 6.462964 4.493016 4.499402 2.319490 3.869575 40 H 6.929926 2.571488 2.608282 5.839978 5.213077 41 H 8.352826 5.195437 2.597129 4.754730 5.470688 42 H 5.868556 3.415761 6.113874 4.877843 2.132947 43 H 2.449006 6.808395 11.101845 6.191979 6.687691 44 H 8.019247 6.365227 7.120114 4.618045 3.129895 45 H 4.442798 8.692508 12.671544 7.061974 7.972030 46 H 4.898004 7.423984 10.143629 3.961953 5.975652 47 H 6.786612 10.847890 14.531026 8.519149 9.635260 48 H 7.114933 9.884577 12.408766 6.214948 8.083725 6 7 8 9 10 6 N 0.000000 7 N 5.070992 0.000000 8 N 6.939703 2.255699 0.000000 9 N 7.609545 10.634346 12.619026 0.000000 10 C 3.223589 2.977697 4.496378 10.363248 0.000000 11 C 2.493967 4.455564 5.939642 10.043646 1.562512 12 C 3.558565 2.426514 3.608696 10.387287 1.547112 13 C 4.667684 3.429274 4.404028 11.811588 1.535045 14 C 3.024120 5.381489 7.022666 10.093714 2.551658 15 C 1.297224 4.886468 6.488294 8.869278 2.556505 16 C 5.517577 4.309057 4.670290 12.910771 2.578584 17 C 5.496961 3.725196 4.737393 12.209789 2.547208 18 C 1.376759 5.972407 7.734867 6.866365 4.435177 19 C 6.848807 5.235052 5.223026 14.210229 3.868348 20 C 6.832458 4.752597 5.281147 13.565579 3.843186 21 C 6.033191 2.198795 1.322378 12.217598 3.601017 22 C 2.313941 6.467387 7.934008 7.778860 4.814361 23 C 7.394390 5.396547 5.487499 14.486366 4.333902 24 C 2.451915 6.674517 8.569310 5.396363 5.539213 25 C 6.379928 1.324077 1.352878 11.665173 4.125934 26 C 3.741689 7.860100 9.645106 4.833326 6.831709 27 C 2.825810 6.459134 8.534105 4.836367 5.588880 28 C 4.875491 8.708829 10.560277 3.510774 7.926486 29 C 4.210874 7.463509 9.552427 3.513667 6.879756 30 C 5.069509 8.536887 10.523169 2.592378 7.953578 31 C 6.464847 9.663591 11.654039 1.162902 9.269907 32 H 3.328829 4.972215 6.097888 10.936952 2.144731 33 H 2.931964 2.727405 4.165122 9.403687 2.158239 34 H 4.035274 3.302293 3.920735 11.067348 2.193596 35 H 2.789982 5.280805 7.162913 9.304328 2.824930 36 H 4.060985 5.508482 6.980030 11.055006 2.766240 37 H 3.260193 6.386674 7.983446 10.143429 3.501715 38 H 3.771082 1.927688 4.060210 9.676654 1.934074 39 H 5.267476 3.577608 4.979451 11.507383 2.704053 40 H 7.580515 6.066886 5.771543 15.048792 4.731684 41 H 7.575879 5.333905 5.875187 13.979299 4.712995 42 H 6.384657 3.228047 2.150416 12.828793 4.008423 43 H 3.357451 7.326502 8.675878 7.751794 5.834243 44 H 7.085335 2.103130 2.148647 11.821345 4.961175 45 H 4.105406 8.283590 9.912990 5.634801 7.129720 46 H 2.441902 5.707045 7.864958 5.657903 4.799053 47 H 5.843113 9.663215 11.439343 3.490105 8.909089 48 H 4.840520 7.590938 9.739500 3.495444 7.202207 11 12 13 14 15 11 C 0.000000 12 C 2.546581 0.000000 13 C 2.525405 2.530782 0.000000 14 C 1.531064 3.902971 3.078049 0.000000 15 C 1.505238 2.900919 3.871840 2.486073 0.000000 16 C 3.163778 3.101756 1.395320 3.840750 4.487863 17 C 3.564608 3.644609 1.396953 3.624459 4.915795 18 C 3.674173 4.430732 5.906464 4.277714 2.220356 19 C 4.441611 4.406408 2.451474 4.858717 5.824916 20 C 4.739279 4.810609 2.442040 4.682303 6.167673 21 C 4.904541 2.535396 3.620570 6.122455 5.429793 22 C 3.914604 4.574161 6.191590 4.755712 2.439146 23 C 5.071441 5.093562 2.798998 5.190158 6.527003 24 C 4.937442 5.543565 7.039905 5.328335 3.582637 25 C 5.643661 3.476214 4.235224 6.570008 6.144465 26 C 6.169133 6.690112 8.338082 6.600372 4.730848 27 C 5.212712 5.777715 7.045708 5.374002 4.116157 28 C 7.358866 7.811508 9.438616 7.674531 5.977181 29 C 6.574522 7.043030 8.314186 6.644531 5.501793 30 C 7.539537 7.971756 9.434553 7.699962 6.305953 31 C 8.913918 9.291820 10.732715 9.006046 7.716905 32 H 1.094750 2.823861 2.626634 2.153536 2.108758 33 H 2.796513 1.093136 3.465584 4.139352 2.570694 34 H 2.763983 1.090053 2.831409 4.235952 3.112397 35 H 2.163333 4.173804 3.550734 1.090815 2.739598 36 H 2.172415 4.241526 2.706761 1.093046 3.441642 37 H 2.165116 4.702837 4.018005 1.093195 2.718893 38 H 3.220040 2.404610 2.743657 3.774772 3.745115 39 H 3.748196 3.875599 2.128555 3.623724 4.939823 40 H 5.154327 5.089994 3.427461 5.639734 6.465396 41 H 5.621734 5.719668 3.427550 5.384467 7.025836 42 H 5.094198 2.876339 3.923527 6.400034 5.613244 43 H 4.949483 5.453421 7.193293 5.796575 3.499394 44 H 6.492066 4.459100 5.035578 7.285735 6.982807 45 H 6.357923 6.877919 8.610328 6.905729 4.862944 46 H 4.554790 5.167109 6.193828 4.614651 3.703182 47 H 8.300415 8.720039 10.425520 8.649076 6.876008 48 H 7.036517 7.467971 8.560024 6.975422 6.131883 16 17 18 19 20 16 C 0.000000 17 C 2.371052 0.000000 18 C 6.638348 6.819170 0.000000 19 C 1.385100 2.783134 7.997669 0.000000 20 C 2.757951 1.391383 8.153344 2.424605 0.000000 21 C 3.749729 4.311108 6.805486 4.513617 4.996769 22 C 6.654428 7.295751 1.373541 8.005729 8.559580 23 C 2.369243 2.387143 8.648409 1.387373 1.386461 24 C 7.910217 7.797526 1.470267 9.262348 9.166417 25 C 4.891337 4.357743 7.234363 5.566417 5.090177 26 C 9.125921 9.158000 2.511736 10.491638 10.523036 27 C 8.103010 7.571637 2.480177 9.406757 8.944822 28 C 10.318768 10.149680 3.780774 11.677449 11.528177 29 C 9.422643 8.738696 3.760223 10.709419 10.101720 30 C 10.458682 9.968614 4.274015 11.783301 11.343813 31 C 11.803193 11.185351 5.703470 13.113495 12.551019 32 H 2.739098 3.840439 4.309411 3.964964 4.806097 33 H 4.138079 4.493699 3.602027 5.471404 5.750726 34 H 2.892953 4.130084 4.760514 4.172734 5.125758 35 H 4.572963 3.843970 4.086336 5.593934 4.999301 36 H 3.385288 2.992915 5.344213 4.165709 3.840174 37 H 4.555276 4.623485 4.298382 5.515327 5.570403 38 H 4.028240 2.921360 4.919053 5.086818 4.241233 39 H 3.350474 1.084194 6.610123 3.867235 2.150561 40 H 2.153237 3.866442 8.647969 1.083359 3.410567 41 H 3.841970 2.166055 8.924144 3.399958 1.084113 42 H 3.673974 4.796823 7.078617 4.364649 5.361014 43 H 7.572380 8.335437 2.219024 8.912534 9.585603 44 H 5.780380 4.911646 7.940657 6.351708 5.551362 45 H 9.253501 9.553077 2.745319 10.620850 10.891549 46 H 7.334775 6.607067 2.664305 8.594413 7.969652 47 H 11.253101 11.181972 4.657727 12.620216 12.558940 48 H 9.759224 8.817850 4.628109 10.991810 10.148404 21 22 23 24 25 21 C 0.000000 22 C 6.867366 0.000000 23 C 5.063865 8.846864 0.000000 24 C 7.786086 2.540547 9.801281 0.000000 25 C 2.087618 7.659192 5.630624 7.912469 0.000000 26 C 8.848268 3.033603 11.104983 1.402813 9.047778 27 C 7.917876 3.774844 9.755065 1.402564 7.685753 28 C 9.874458 4.416561 12.207333 2.425102 9.858653 29 C 9.047240 4.957963 10.988377 2.425082 8.620491 30 C 9.970271 5.222973 12.161061 2.803988 9.669362 31 C 11.190935 6.628940 13.430891 4.233463 10.738206 32 H 4.946920 4.215638 4.831457 5.688071 6.037884 33 H 3.207292 3.818749 6.134486 4.615759 3.868660 34 H 2.649748 4.587760 5.116954 6.016935 4.136115 35 H 6.394487 4.860378 5.746198 4.886346 6.514253 36 H 6.149487 5.780924 4.332804 6.391088 6.576411 37 H 7.005885 4.634487 5.942419 5.357709 7.589759 38 H 3.681510 5.662797 5.141197 5.599642 3.149182 39 H 4.699693 7.278192 3.375277 7.419349 4.306819 40 H 5.019815 8.504766 2.161950 9.976554 6.309081 41 H 5.786538 9.433534 2.144041 9.841678 5.564286 42 H 1.081225 6.933234 5.151644 8.176062 3.147231 43 H 7.604502 1.080542 9.817508 2.949949 8.465238 44 H 3.132853 8.480027 6.223949 8.477062 1.081299 45 H 9.023661 2.738850 11.351608 2.164030 9.450706 46 H 7.294005 4.034220 8.845479 2.145320 6.954243 47 H 10.739545 5.079348 13.200049 3.408909 10.783910 48 H 9.356078 5.899268 11.139088 3.408916 8.698689 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385083 2.788619 0.000000 29 C 2.787917 1.385989 2.425305 0.000000 30 C 2.412795 2.413134 1.402633 1.401611 0.000000 31 C 3.719201 3.721024 2.453239 2.454568 1.429476 32 H 6.810654 6.135891 8.077067 7.514795 8.391484 33 H 5.711941 4.899457 6.804832 6.136424 6.993510 34 H 7.055347 6.459352 8.268846 7.765076 8.588534 35 H 6.217935 4.678886 7.157429 5.863696 7.011542 36 H 7.681420 6.358656 8.738814 7.597003 8.708135 37 H 6.509122 5.556969 7.607585 6.807076 7.743704 38 H 6.931878 5.233266 7.778944 6.305675 7.511928 39 H 8.809172 7.014131 9.692962 8.088721 9.378183 40 H 11.146930 10.229828 12.381805 11.559927 12.577689 41 H 11.223035 9.490677 12.155736 10.569961 11.864374 42 H 9.169779 8.470962 10.277301 9.657061 10.504985 43 H 2.928359 4.320876 4.264228 5.322631 5.305362 44 H 9.610761 8.099173 10.308767 8.910291 9.992201 45 H 1.085232 3.403742 2.131622 3.873040 3.389779 46 H 3.391898 1.084352 3.872871 2.149881 3.400553 47 H 2.148130 3.873444 1.084843 3.407396 2.157451 48 H 3.872844 2.148807 3.407551 1.084940 2.156449 31 32 33 34 35 31 C 0.000000 32 H 9.791914 0.000000 33 H 8.308882 3.265967 0.000000 34 H 9.948172 2.613074 1.780639 0.000000 35 H 8.253580 3.059574 4.236527 4.734757 0.000000 36 H 9.986921 2.501870 4.709903 4.536041 1.776807 37 H 9.053573 2.480275 4.848679 4.879217 1.774761 38 H 8.676348 4.034261 2.581577 3.457329 3.469764 39 H 10.526218 4.294692 4.527863 4.586439 3.524000 40 H 13.934657 4.494948 6.149075 4.652517 6.468796 41 H 13.008837 5.783283 6.605326 6.127300 5.556775 42 H 11.772446 4.907693 3.594807 2.551349 6.829064 43 H 6.640910 5.149729 4.661791 5.370479 5.916850 44 H 10.962576 6.969991 4.761675 5.188181 7.111143 45 H 4.582921 6.844848 5.922279 7.080247 6.682977 46 H 4.601502 5.563118 4.406215 5.948673 3.822265 47 H 2.673079 8.957277 7.696966 9.111662 8.176719 48 H 2.675433 8.042596 6.624173 8.287025 6.081814 36 37 38 39 40 36 H 0.000000 37 H 1.773242 0.000000 38 H 3.977174 4.810043 0.000000 39 H 3.128368 4.679216 2.436512 0.000000 40 H 4.976987 6.168423 6.063170 4.950497 0.000000 41 H 4.501142 6.270206 4.793149 2.503294 4.298256 42 H 6.415565 7.181975 4.510725 5.360924 4.650963 43 H 6.817180 5.595873 6.657739 8.339652 9.343019 44 H 7.260338 8.336425 3.675001 4.697112 7.128912 45 H 7.992818 6.719327 7.462951 9.316120 11.187030 46 H 5.526257 4.945442 4.318057 5.993388 9.470172 47 H 9.725133 8.520879 8.811154 10.751665 13.286637 48 H 7.842473 7.221885 6.388486 8.061715 11.900462 41 42 43 44 45 41 H 0.000000 42 H 6.239857 0.000000 43 H 10.478853 7.598101 0.000000 44 H 5.838211 4.163691 9.287908 0.000000 45 H 11.662534 9.222066 2.269774 10.096559 0.000000 46 H 8.469639 7.911880 4.787236 7.343349 4.295194 47 H 13.207892 11.095081 4.716775 11.240828 2.456102 48 H 10.512728 10.056430 6.343852 8.867725 4.957938 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.484309 4.302094 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740620 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0254905050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.000014 -0.000033 -0.000007 Rot= 1.000000 -0.000010 -0.000001 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3043 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887627 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006041 0.000001389 -0.000010874 2 9 -0.000000359 -0.000000466 -0.000002065 3 9 -0.000002573 -0.000000474 0.000000240 4 8 0.000004187 0.000002866 -0.000004517 5 7 -0.000000959 0.000000334 0.000009207 6 7 0.000005562 0.000001719 0.000002620 7 7 0.000004680 0.000002215 -0.000003648 8 7 0.000000932 -0.000005835 -0.000005434 9 7 -0.000004347 -0.000000706 0.000001574 10 6 -0.000002689 -0.000007789 0.000011486 11 6 -0.000001874 0.000004306 -0.000004084 12 6 -0.000002578 -0.000001792 -0.000004196 13 6 -0.000001707 0.000003486 -0.000016485 14 6 0.000000326 -0.000004101 -0.000004494 15 6 0.000002446 -0.000003566 0.000013299 16 6 -0.000004145 -0.000003172 0.000010920 17 6 0.000004416 0.000001398 0.000005016 18 6 -0.000009256 0.000000552 -0.000004799 19 6 0.000002302 0.000000044 0.000001824 20 6 -0.000008288 -0.000001619 0.000002329 21 6 0.000004728 -0.000006092 0.000000315 22 6 0.000005767 -0.000002867 0.000002899 23 6 0.000007497 0.000003195 -0.000006359 24 6 0.000002809 0.000000147 -0.000000456 25 6 -0.000005400 0.000004215 0.000006371 26 6 0.000004900 0.000002544 -0.000002577 27 6 -0.000001810 0.000000790 -0.000004814 28 6 -0.000008036 -0.000003128 0.000003580 29 6 0.000001434 -0.000001154 0.000005693 30 6 0.000000985 0.000002050 -0.000005013 31 6 0.000004606 0.000003180 -0.000001267 32 1 0.000002134 -0.000000956 0.000000763 33 1 -0.000000274 0.000000082 -0.000001333 34 1 -0.000000661 -0.000000944 0.000001427 35 1 0.000000005 0.000001877 0.000000147 36 1 0.000000370 0.000000938 -0.000000579 37 1 -0.000000797 0.000000526 -0.000001159 38 1 -0.000000591 0.000002016 0.000000539 39 1 0.000001287 0.000000436 0.000000731 40 1 0.000000050 -0.000001081 -0.000000055 41 1 0.000000119 0.000000988 -0.000000083 42 1 -0.000001079 0.000003542 0.000002774 43 1 0.000001114 -0.000001295 -0.000001050 44 1 -0.000000388 0.000000633 0.000001345 45 1 0.000000069 -0.000000722 0.000001127 46 1 0.000000579 0.000000809 0.000000220 47 1 0.000001454 -0.000000103 0.000000588 48 1 -0.000000907 0.000001588 -0.000001692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016485 RMS 0.000003970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009403 RMS 0.000001823 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= -4.99D-09 DEPred=-4.34D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.24D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00128 0.00311 0.00358 0.00481 0.00741 Eigenvalues --- 0.00773 0.00970 0.01267 0.01489 0.01695 Eigenvalues --- 0.01751 0.01797 0.01964 0.01980 0.02047 Eigenvalues --- 0.02062 0.02126 0.02133 0.02162 0.02168 Eigenvalues --- 0.02171 0.02172 0.02196 0.02202 0.02207 Eigenvalues --- 0.02229 0.02237 0.02261 0.02267 0.02277 Eigenvalues --- 0.02422 0.02499 0.02529 0.02613 0.02848 Eigenvalues --- 0.03860 0.04796 0.04921 0.05002 0.05554 Eigenvalues --- 0.05620 0.05701 0.05843 0.06037 0.06519 Eigenvalues --- 0.06771 0.08214 0.08317 0.09398 0.12783 Eigenvalues --- 0.14683 0.15930 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16029 0.16108 0.16259 0.16690 0.17102 Eigenvalues --- 0.17841 0.18849 0.20140 0.21984 0.22357 Eigenvalues --- 0.22695 0.23349 0.23652 0.24101 0.24242 Eigenvalues --- 0.24544 0.24636 0.24754 0.24992 0.25003 Eigenvalues --- 0.25138 0.25582 0.25831 0.26169 0.26637 Eigenvalues --- 0.27242 0.27811 0.29025 0.29508 0.30898 Eigenvalues --- 0.31681 0.32863 0.33381 0.34418 0.34472 Eigenvalues --- 0.34488 0.34531 0.34788 0.34950 0.35158 Eigenvalues --- 0.35390 0.35400 0.35452 0.35487 0.35513 Eigenvalues --- 0.35532 0.35612 0.35869 0.35907 0.36106 Eigenvalues --- 0.36179 0.41154 0.41579 0.42254 0.42757 Eigenvalues --- 0.42884 0.44115 0.45321 0.45426 0.46363 Eigenvalues --- 0.46624 0.47066 0.47419 0.47506 0.47585 Eigenvalues --- 0.48217 0.48545 0.49437 0.51246 0.52496 Eigenvalues --- 0.53365 0.54830 0.56422 0.56616 0.60824 Eigenvalues --- 0.63409 0.65373 1.26287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.45083938D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.87940 -0.87940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028080 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31104 -0.00001 0.00001 -0.00002 -0.00001 3.31103 R2 3.23850 0.00000 0.00000 0.00000 0.00000 3.23850 R3 2.55862 -0.00000 0.00001 -0.00001 0.00000 2.55862 R4 2.53060 0.00000 0.00000 0.00000 0.00001 2.53061 R5 2.65248 0.00001 -0.00001 0.00001 0.00001 2.65249 R6 1.84632 0.00000 -0.00000 0.00000 0.00000 1.84633 R7 2.55270 0.00001 0.00000 0.00001 0.00001 2.55271 R8 2.73751 -0.00000 -0.00000 -0.00000 -0.00000 2.73751 R9 2.53875 -0.00000 -0.00000 -0.00000 -0.00001 2.53874 R10 2.45140 0.00000 -0.00001 0.00001 -0.00001 2.45139 R11 2.60170 -0.00001 0.00000 -0.00001 -0.00001 2.60169 R12 2.50214 0.00000 -0.00000 0.00000 0.00000 2.50214 R13 2.49893 -0.00000 -0.00001 0.00000 -0.00000 2.49893 R14 2.55657 -0.00001 -0.00000 -0.00001 -0.00001 2.55656 R15 2.19757 -0.00000 -0.00000 -0.00000 -0.00000 2.19756 R16 2.95272 -0.00000 -0.00000 -0.00001 -0.00001 2.95271 R17 2.92362 -0.00000 -0.00000 -0.00001 -0.00001 2.92361 R18 2.90082 0.00000 0.00000 -0.00000 0.00000 2.90082 R19 2.89329 0.00000 0.00000 0.00000 0.00001 2.89330 R20 2.84449 0.00000 -0.00000 0.00000 0.00000 2.84449 R21 2.06878 0.00000 0.00000 -0.00000 0.00000 2.06878 R22 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R23 2.05990 0.00000 0.00000 0.00000 0.00001 2.05991 R24 2.63677 0.00001 -0.00001 0.00001 0.00000 2.63678 R25 2.63986 -0.00001 0.00000 -0.00001 -0.00001 2.63985 R26 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R29 2.61746 -0.00000 0.00001 -0.00000 0.00000 2.61746 R30 2.62933 0.00000 -0.00000 0.00001 0.00000 2.62934 R31 2.04883 0.00000 -0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 -0.00000 0.00001 0.00000 2.59562 R33 2.77840 0.00000 -0.00000 0.00000 0.00000 2.77840 R34 2.62176 0.00000 -0.00001 0.00001 -0.00000 2.62175 R35 2.04725 0.00000 -0.00000 0.00000 -0.00000 2.04725 R36 2.62003 -0.00000 0.00000 -0.00001 -0.00000 2.62003 R37 2.04868 0.00000 -0.00000 0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 -0.00000 0.00000 2.04322 R39 2.04193 0.00000 0.00000 -0.00000 -0.00000 2.04193 R40 2.65093 0.00000 -0.00000 0.00000 -0.00000 2.65093 R41 2.65046 0.00000 -0.00000 0.00000 -0.00000 2.65046 R42 2.04336 0.00000 -0.00000 0.00000 0.00000 2.04336 R43 2.61743 -0.00001 -0.00000 -0.00000 -0.00001 2.61742 R44 2.05079 0.00000 0.00001 -0.00000 0.00001 2.05080 R45 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R47 2.65059 0.00000 -0.00000 0.00000 0.00000 2.65059 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R50 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R51 2.70132 0.00000 0.00001 -0.00000 0.00001 2.70132 A1 1.56124 0.00000 -0.00000 -0.00000 -0.00000 1.56123 A2 1.87283 -0.00000 0.00003 -0.00000 0.00003 1.87285 A3 2.09671 -0.00000 -0.00002 0.00000 -0.00002 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00002 -0.00000 0.00002 2.27666 A6 1.95890 0.00000 0.00001 -0.00001 0.00001 1.95890 A7 1.79206 -0.00000 -0.00000 0.00000 0.00000 1.79206 A8 1.79032 0.00000 0.00000 0.00000 0.00001 1.79033 A9 1.87327 -0.00000 0.00000 0.00001 0.00001 1.87328 A10 1.90509 -0.00000 0.00002 -0.00002 0.00000 1.90509 A11 1.93259 0.00000 -0.00000 -0.00001 -0.00001 1.93258 A12 1.91909 0.00000 0.00000 0.00001 0.00001 1.91910 A13 1.90640 0.00000 -0.00001 0.00002 0.00001 1.90641 A14 1.92669 -0.00000 -0.00001 -0.00001 -0.00002 1.92667 A15 1.93971 -0.00000 -0.00001 0.00000 -0.00001 1.93970 A16 1.97005 0.00000 0.00001 0.00000 0.00001 1.97005 A17 1.85521 0.00000 0.00001 0.00001 0.00002 1.85523 A18 1.91853 0.00000 0.00001 0.00000 0.00001 1.91854 A19 1.90357 0.00000 -0.00000 0.00000 -0.00000 1.90357 A20 1.87356 -0.00000 -0.00001 -0.00001 -0.00002 1.87354 A21 1.94749 -0.00000 0.00001 -0.00002 -0.00001 1.94748 A22 1.89352 0.00000 -0.00001 -0.00000 -0.00001 1.89351 A23 1.87781 0.00000 0.00000 0.00001 0.00001 1.87782 A24 1.89251 0.00000 0.00001 -0.00000 0.00001 1.89252 A25 1.94411 0.00000 -0.00001 0.00001 -0.00000 1.94411 A26 1.90758 0.00000 0.00000 0.00001 0.00001 1.90758 A27 2.15030 -0.00001 0.00000 -0.00001 -0.00001 2.15029 A28 2.10413 0.00000 -0.00000 0.00000 0.00000 2.10413 A29 2.02874 0.00000 -0.00000 0.00001 0.00001 2.02875 A30 1.92100 -0.00000 -0.00001 -0.00000 -0.00001 1.92099 A31 1.93124 -0.00000 0.00001 -0.00001 -0.00000 1.93124 A32 1.92100 0.00000 0.00001 -0.00000 0.00001 1.92101 A33 1.90066 0.00000 -0.00000 0.00000 -0.00000 1.90066 A34 1.89725 0.00000 -0.00000 0.00001 0.00000 1.89726 A35 1.89203 0.00000 -0.00000 0.00000 0.00000 1.89203 A36 1.98156 0.00000 -0.00001 0.00001 0.00000 1.98156 A37 2.10984 0.00000 -0.00001 -0.00000 -0.00001 2.10982 A38 2.19150 -0.00000 0.00002 -0.00001 0.00001 2.19151 A39 2.08296 0.00000 -0.00000 0.00000 0.00000 2.08296 A40 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 A41 2.15887 -0.00000 0.00000 -0.00001 -0.00001 2.15886 A42 2.13420 -0.00000 -0.00000 -0.00000 -0.00000 2.13420 A43 2.05266 -0.00000 -0.00001 -0.00000 -0.00001 2.05265 A44 2.09629 0.00000 0.00001 0.00000 0.00001 2.09630 A45 1.99952 0.00000 -0.00001 0.00001 -0.00001 1.99951 A46 2.07469 -0.00000 -0.00001 -0.00000 -0.00001 2.07469 A47 2.20896 -0.00000 0.00002 -0.00000 0.00001 2.20897 A48 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 A49 2.11129 -0.00000 -0.00001 0.00000 -0.00001 2.11128 A50 2.12249 0.00000 0.00001 -0.00000 0.00001 2.12250 A51 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 -0.00000 -0.00000 -0.00000 2.12223 A53 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A54 1.92886 -0.00000 -0.00000 0.00000 -0.00000 1.92886 A55 2.14402 0.00000 0.00000 0.00001 0.00002 2.14403 A56 2.21029 -0.00000 -0.00000 -0.00002 -0.00002 2.21027 A57 1.92355 -0.00000 0.00001 -0.00001 -0.00000 1.92355 A58 2.10735 0.00000 -0.00000 0.00000 0.00000 2.10735 A59 2.25228 0.00000 -0.00000 0.00000 0.00000 2.25228 A60 2.06973 -0.00000 0.00000 -0.00001 -0.00000 2.06973 A61 2.08630 0.00000 -0.00000 0.00000 -0.00000 2.08629 A62 2.12715 0.00000 0.00000 0.00001 0.00001 2.12716 A63 2.12739 -0.00000 0.00001 -0.00000 0.00001 2.12740 A64 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07249 0.00000 -0.00001 0.00000 -0.00001 2.07248 A66 2.00425 -0.00000 -0.00000 -0.00000 -0.00001 2.00424 A67 2.12247 0.00000 0.00001 0.00000 0.00001 2.12248 A68 2.15646 0.00000 -0.00001 0.00000 -0.00000 2.15645 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10011 -0.00000 0.00001 0.00000 0.00001 2.10011 A71 2.07320 -0.00000 -0.00001 -0.00000 -0.00001 2.07319 A72 2.10899 -0.00000 0.00000 -0.00000 0.00000 2.10899 A73 2.07121 0.00000 -0.00000 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0.00000 3.14090 D98 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D100 3.13821 -0.00000 0.00001 -0.00000 0.00000 3.13821 D101 -3.13565 -0.00000 -0.00002 -0.00001 -0.00003 -3.13567 D102 0.01459 -0.00000 -0.00005 -0.00002 -0.00006 0.01453 D103 0.00513 -0.00000 -0.00003 0.00000 -0.00003 0.00510 D104 -3.12781 -0.00000 -0.00006 -0.00001 -0.00006 -3.12788 D105 3.13652 0.00000 0.00001 0.00001 0.00002 3.13654 D106 -0.00312 0.00000 0.00001 0.00001 0.00003 -0.00309 D107 -0.00428 0.00000 0.00003 -0.00000 0.00002 -0.00426 D108 3.13927 0.00000 0.00003 0.00000 0.00003 3.13929 D109 -0.00249 0.00000 0.00002 -0.00000 0.00002 -0.00247 D110 -3.14005 -0.00000 -0.00000 -0.00000 -0.00001 -3.14006 D111 3.13059 0.00000 0.00004 0.00001 0.00005 3.13064 D112 -0.00698 0.00000 0.00002 0.00000 0.00003 -0.00695 D113 0.00080 -0.00000 -0.00001 0.00000 -0.00001 0.00079 D114 -3.13965 -0.00000 -0.00001 -0.00000 -0.00001 -3.13965 D115 3.14040 -0.00000 -0.00001 -0.00000 -0.00001 3.14039 D116 -0.00005 0.00000 -0.00001 -0.00000 -0.00001 -0.00006 D117 -0.00109 -0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.14099 -0.00000 -0.00001 0.00000 -0.00001 -3.14100 D119 3.13650 0.00000 0.00002 0.00000 0.00003 3.13653 D120 -0.00340 -0.00000 0.00001 0.00000 0.00002 -0.00338 D121 0.00193 0.00000 -0.00001 -0.00000 -0.00001 0.00192 D122 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 -3.14081 -0.00000 -0.00001 -0.00000 -0.00001 -3.14082 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001642 0.000006 NO RMS Displacement 0.000281 0.000004 NO Predicted change in Energy=-2.977680D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741247 -1.735556 2.573589 2 9 0 -3.567748 -1.080938 1.756217 3 9 0 -7.015164 -1.102872 -1.407382 4 8 0 -0.869576 0.254706 -1.276645 5 7 0 -2.101409 2.039960 0.700880 6 7 0 1.542083 -1.029991 0.243631 7 7 0 -1.791960 2.733158 -0.416471 8 7 0 -3.457808 3.760106 0.705347 9 7 0 8.625427 0.997173 -1.659499 10 6 0 -1.554098 -0.222885 -0.148137 11 6 0 -0.890964 -1.577640 0.259690 12 6 0 -1.412848 0.801640 1.002486 13 6 0 -3.035318 -0.462373 -0.472171 14 6 0 -0.803731 -2.531317 -0.934905 15 6 0 0.471229 -1.400464 0.875141 16 6 0 -3.968269 -0.876675 0.479080 17 6 0 -3.517136 -0.278118 -1.770389 18 6 0 2.642917 -0.980730 1.068977 19 6 0 -5.306189 -1.098375 0.197434 20 6 0 -4.851317 -0.488305 -2.104657 21 6 0 -3.096967 2.664424 1.351842 22 6 0 2.394470 -1.330818 2.373711 23 6 0 -5.726287 -0.895210 -1.109104 24 6 0 3.935762 -0.567045 0.504084 25 6 0 -2.635479 3.752664 -0.368892 26 6 0 5.120785 -0.613304 1.253394 27 6 0 3.993017 -0.111117 -0.821072 28 6 0 6.326498 -0.211875 0.702435 29 6 0 5.194422 0.291986 -1.382411 30 6 0 6.371423 0.245406 -0.622803 31 6 0 7.614033 0.659857 -1.195133 32 1 0 -1.539194 -2.019362 1.023339 33 1 0 -0.350974 1.020516 1.141995 34 1 0 -1.825942 0.413314 1.933495 35 1 0 -0.142229 -2.117075 -1.696939 36 1 0 -1.792134 -2.691588 -1.373226 37 1 0 -0.407246 -3.498418 -0.614608 38 1 0 -1.043227 1.214262 -1.337400 39 1 0 -2.808389 0.031671 -2.530116 40 1 0 -5.993342 -1.417831 0.971665 41 1 0 -5.213282 -0.342112 -3.116046 42 1 0 -3.514846 2.294454 2.277880 43 1 0 3.077190 -1.367541 3.210439 44 1 0 -2.648002 4.514166 -1.136464 45 1 0 5.108195 -0.973711 2.276957 46 1 0 3.076670 -0.077889 -1.399883 47 1 0 7.238093 -0.252514 1.289148 48 1 0 5.229213 0.644999 -2.407726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741300 4.679051 0.000000 4 O 4.623873 4.273444 6.295106 0.000000 5 N 5.083528 3.606090 6.202189 2.935158 0.000000 6 N 2.562785 5.329248 8.715368 3.126945 4.786305 7 N 5.943653 4.735116 6.555829 2.780902 1.350836 8 N 7.164125 4.955009 6.384901 4.786968 2.190603 9 N 9.356663 12.831959 15.782961 9.531680 11.032851 10 C 3.868408 2.901310 5.673034 1.403636 2.478073 11 C 2.836050 3.106683 6.364775 2.391291 3.840163 12 C 3.680469 2.959021 6.389099 2.405976 1.448626 13 C 5.015984 2.373144 4.138119 2.419054 2.917174 14 C 3.915319 4.121350 6.391056 2.807676 5.025568 15 C 1.752120 4.146291 7.832277 3.027793 4.299459 16 C 5.225341 1.353964 3.590749 3.736909 3.470032 17 C 6.255246 3.617186 3.612229 2.745407 3.672185 18 C 2.539679 6.249375 9.971249 4.400665 5.636372 19 C 6.528675 2.335013 2.344366 4.866957 4.513670 20 C 7.397189 4.111583 2.355020 4.134239 4.671740 21 C 5.965264 3.796431 6.095745 4.204397 1.343444 22 C 1.713742 5.999314 10.143462 5.147133 5.862886 23 C 7.489820 3.592193 1.339141 4.993797 5.003100 24 C 3.981607 7.624604 11.129403 5.190139 6.578954 25 C 7.083857 5.361801 6.620901 4.022206 2.088779 26 C 4.709854 8.715625 12.433852 6.560409 7.713960 27 C 4.973584 8.046623 11.068306 4.897570 6.639691 28 C 6.084230 9.988084 13.536808 7.477830 8.723553 29 C 6.292189 9.408056 12.289030 6.065035 7.786184 30 C 6.770526 10.305631 13.477171 7.270465 8.761361 31 C 8.196125 11.695001 14.736542 8.493669 9.994466 32 H 2.772044 2.352186 6.060909 3.302984 4.110738 33 H 3.292164 3.891145 7.444430 2.589447 2.073131 34 H 3.408493 2.301761 6.355179 3.353326 2.059417 35 H 4.377614 4.973133 6.953395 2.516153 5.183519 36 H 4.786373 3.942133 5.459417 3.088865 5.175434 37 H 3.819859 4.631824 7.073310 3.839008 5.939220 38 H 5.213599 4.605606 6.406094 0.977033 2.440514 39 H 6.463035 4.493014 4.499409 2.319467 3.869416 40 H 6.929776 2.571484 2.608291 5.839970 5.213136 41 H 8.352847 5.195440 2.597127 4.754721 5.470553 42 H 5.868795 3.415875 6.113527 4.877774 2.132956 43 H 2.449008 6.808237 11.101798 6.192138 6.687812 44 H 8.019385 6.365432 7.120156 4.617949 3.129903 45 H 4.442819 8.692218 12.671499 7.061930 7.971489 46 H 4.898014 7.423972 10.143755 3.962154 5.975868 47 H 6.786620 10.847609 14.530992 8.519088 9.634718 48 H 7.114941 9.884523 12.408888 6.215054 8.083772 6 7 8 9 10 6 N 0.000000 7 N 5.070786 0.000000 8 N 6.939533 2.255692 0.000000 9 N 7.609538 10.633942 12.618671 0.000000 10 C 3.223545 2.977712 4.496305 10.363179 0.000000 11 C 2.493972 4.455554 5.939598 10.043637 1.562508 12 C 3.558420 2.426505 3.608694 10.387077 1.547106 13 C 4.667673 3.429353 4.403904 11.811562 1.535046 14 C 3.024197 5.381455 7.022574 10.093775 2.551649 15 C 1.297221 4.886422 6.488270 8.869273 2.556509 16 C 5.517511 4.309202 4.670278 12.910694 2.578578 17 C 5.497026 3.725199 4.737092 12.209853 2.547209 18 C 1.376756 5.972240 7.734765 6.866375 4.435158 19 C 6.848769 5.235201 5.222961 14.210188 3.868344 20 C 6.832529 4.752626 5.280813 13.565672 3.843185 21 C 6.033044 2.198795 1.322377 12.217300 3.600963 22 C 2.313936 6.467396 7.934109 7.778891 4.814397 23 C 7.394407 5.396640 5.487276 14.486398 4.333894 24 C 2.451908 6.674246 8.569109 5.396372 5.539170 25 C 6.379734 1.324077 1.352875 11.664751 4.125907 26 C 3.741705 7.859600 9.644653 4.833332 6.831602 27 C 2.825774 6.459068 8.534115 4.836371 5.588902 28 C 4.875494 8.708303 10.559796 3.510784 7.926373 29 C 4.210845 7.463370 9.552365 3.513668 6.879756 30 C 5.069504 8.536528 10.522874 2.592379 7.953520 31 C 6.464843 9.663208 11.653713 1.162900 9.269846 32 H 3.328824 4.972263 6.097906 10.936939 2.144740 33 H 2.931775 2.727343 4.165145 9.403440 2.158239 34 H 4.035142 3.302298 3.920758 11.067141 2.193591 35 H 2.790066 5.280717 7.162772 9.304393 2.824911 36 H 4.061051 5.508471 6.979921 11.055066 2.766225 37 H 3.260305 6.386645 7.983381 10.143536 3.501712 38 H 3.770963 1.927629 4.060091 9.676454 1.934096 39 H 5.267581 3.577520 4.979076 11.507489 2.704047 40 H 7.580441 6.067062 5.771558 15.048710 4.731674 41 H 7.575987 5.333895 5.874770 13.979453 4.712996 42 H 6.384563 3.228053 2.150407 12.828567 4.008377 43 H 3.357446 7.326584 8.676085 7.751845 5.834304 44 H 7.085136 2.103138 2.148642 11.820872 4.961156 45 H 4.105453 8.282969 9.912386 5.634802 7.129585 46 H 2.441843 5.707245 7.865215 5.657903 4.799157 47 H 5.843124 9.662568 11.438717 3.490119 8.908944 48 H 4.840476 7.590940 9.739581 3.495446 7.202241 11 12 13 14 15 11 C 0.000000 12 C 2.546583 0.000000 13 C 2.525410 2.530762 0.000000 14 C 1.531067 3.902962 3.078089 0.000000 15 C 1.505238 2.900901 3.871839 2.486085 0.000000 16 C 3.163746 3.101753 1.395321 3.840768 4.487802 17 C 3.564654 3.644550 1.396950 3.624570 4.915847 18 C 3.674175 4.430631 5.906453 4.277762 2.220355 19 C 4.441597 4.406390 2.451473 4.858769 5.824870 20 C 4.739323 4.810548 2.442035 4.682432 6.167717 21 C 4.904523 2.535403 3.620453 6.122407 5.429786 22 C 3.914598 4.574199 6.191594 4.755694 2.439142 23 C 5.071455 5.093513 2.798990 5.190255 6.526999 24 C 4.937440 5.543404 7.039886 5.328400 3.582632 25 C 5.643632 3.476211 4.235218 6.569938 6.144427 26 C 6.169159 6.689797 8.338008 6.600554 4.730863 27 C 5.212678 5.777704 7.045752 5.373930 4.116132 28 C 7.358879 7.811192 9.438541 7.674690 5.977185 29 C 6.574490 7.042975 8.314218 6.644482 5.501770 30 C 7.539533 7.971564 9.434533 7.700028 6.305950 31 C 8.913914 9.291620 10.732695 9.006112 7.716903 32 H 1.094752 2.823908 2.626624 2.153538 2.108744 33 H 2.796510 1.093136 3.465573 4.139326 2.570675 34 H 2.764002 1.090056 2.831368 4.235975 3.112379 35 H 2.163329 4.173760 3.550784 1.090815 2.739609 36 H 2.172419 4.241522 2.706808 1.093047 3.441652 37 H 2.165126 4.702843 4.018037 1.093196 2.718912 38 H 3.220030 2.404567 2.743748 3.774748 3.745091 39 H 3.748255 3.875522 2.128548 3.623846 4.939907 40 H 5.154291 5.089984 3.427458 5.639763 6.465316 41 H 5.621793 5.719596 3.427546 5.384620 7.025906 42 H 5.094209 2.876373 3.923369 6.400016 5.613279 43 H 4.949475 5.453516 7.193309 5.796533 3.499390 44 H 6.492036 4.459099 5.035598 7.285656 6.982765 45 H 6.357988 6.877511 8.610226 6.906017 4.862989 46 H 4.554729 5.167274 6.193939 4.614436 3.703142 47 H 8.300440 8.719644 10.425414 8.649294 6.876018 48 H 7.036462 7.468002 8.560089 6.975284 6.131846 16 17 18 19 20 16 C 0.000000 17 C 2.371056 0.000000 18 C 6.638267 6.819232 0.000000 19 C 1.385101 2.783138 7.997606 0.000000 20 C 2.757953 1.391385 8.153403 2.424606 0.000000 21 C 3.749702 4.310849 6.805396 4.513533 4.996482 22 C 6.654345 7.295809 1.373542 8.005645 8.559616 23 C 2.369240 2.387142 8.648406 1.387372 1.386459 24 C 7.910133 7.797589 1.470268 9.262289 9.166488 25 C 4.891438 4.357604 7.234221 5.566506 5.090052 26 C 9.125779 9.158018 2.511741 10.491527 10.523068 27 C 8.102997 7.571757 2.480178 9.406767 8.944949 28 C 10.318628 10.149699 3.780775 11.677342 11.528215 29 C 9.422623 8.738809 3.760225 10.709427 10.101850 30 C 10.458606 9.968683 4.274025 11.783257 11.343902 31 C 11.803120 11.185421 5.703482 13.113456 12.551114 32 H 2.739044 3.840457 4.309396 3.964920 4.806107 33 H 4.138069 4.493664 3.601902 5.471385 5.750685 34 H 2.892915 4.130009 4.760405 4.172676 5.125669 35 H 4.572990 3.844107 4.086393 5.594004 4.999464 36 H 3.385338 2.993027 5.344255 4.165799 3.840319 37 H 4.555280 4.623590 4.298454 5.515366 5.570530 38 H 4.028335 2.921456 4.918973 5.086929 4.241340 39 H 3.350475 1.084195 6.610231 3.867239 2.150569 40 H 2.153233 3.866446 8.647861 1.083359 3.410571 41 H 3.841972 2.166056 8.924243 3.399958 1.084112 42 H 3.673871 4.796521 7.078582 4.364454 5.360647 43 H 7.572302 8.335504 2.219026 8.912446 9.585642 44 H 5.780507 4.911542 7.940508 6.351839 5.551280 45 H 9.253323 9.553074 2.745335 10.620704 10.891559 46 H 7.334830 6.607242 2.664307 8.594483 7.969826 47 H 11.252926 11.181967 4.657726 12.620076 12.558955 48 H 9.759243 8.817991 4.628108 10.991856 10.148562 21 22 23 24 25 21 C 0.000000 22 C 6.867463 0.000000 23 C 5.063653 8.846832 0.000000 24 C 7.785908 2.540558 9.801288 0.000000 25 C 2.087621 7.659245 5.630607 7.912218 0.000000 26 C 8.847861 3.033601 11.104947 1.402813 9.047272 27 C 7.917894 3.774872 9.755134 1.402564 7.685716 28 C 9.874032 4.416565 12.207303 2.425100 9.858111 29 C 9.047194 4.957991 10.988449 2.425082 8.620375 30 C 9.970018 5.223000 12.161088 2.803996 9.669003 31 C 11.190660 6.628972 13.430925 4.233474 10.737813 32 H 4.946961 4.215603 4.831437 5.688057 6.037917 33 H 3.207327 3.818816 6.134447 4.615559 3.868640 34 H 2.649777 4.587773 5.116868 6.016773 4.136132 35 H 6.394394 4.860373 5.746321 4.886420 6.514126 36 H 6.149427 5.780906 4.332931 6.391147 6.576344 37 H 7.005865 4.634453 5.942509 5.357811 7.589703 38 H 3.681418 5.662820 5.141307 5.599505 3.149088 39 H 4.699390 7.278298 3.375280 7.419461 4.306573 40 H 5.019794 8.504628 2.161955 9.976451 6.309228 41 H 5.786197 9.433603 2.144040 9.841796 5.564091 42 H 1.081225 6.933383 5.151320 8.175946 3.147231 43 H 7.604691 1.080541 9.817472 2.949966 8.465382 44 H 3.132855 8.480075 6.223981 8.476795 1.081300 45 H 9.023112 2.738831 11.351545 2.164037 9.450060 46 H 7.294248 4.034258 8.845599 2.145321 6.954476 47 H 10.738990 5.079340 13.199993 3.408907 10.783226 48 H 9.356158 5.899301 11.139193 3.408915 8.698724 26 27 28 29 30 26 C 0.000000 27 C 2.414013 0.000000 28 C 1.385079 2.788612 0.000000 29 C 2.787910 1.385990 2.425295 0.000000 30 C 2.412797 2.413137 1.402633 1.401608 0.000000 31 C 3.719208 3.721031 2.453248 2.454571 1.429479 32 H 6.810671 6.135847 8.077073 7.514755 8.391473 33 H 5.711561 4.899437 6.804457 6.136350 6.993277 34 H 7.055034 6.459331 8.268534 7.765016 8.588344 35 H 6.218127 4.678811 7.157598 5.863646 7.011615 36 H 7.681591 6.358591 8.738966 7.596957 8.708199 37 H 6.509412 5.556866 7.607843 6.807009 7.743813 38 H 6.931613 5.233258 7.778666 6.305623 7.511749 39 H 8.809242 7.014296 9.693031 8.088879 9.378297 40 H 11.146769 10.229799 12.381651 11.559897 12.577603 41 H 11.223124 9.490849 12.155834 10.570141 11.864520 42 H 9.169447 8.471027 10.276954 9.657068 10.504803 43 H 2.928341 4.320928 4.264230 5.322685 5.305404 44 H 9.610225 8.099127 10.308185 8.910157 9.991806 45 H 1.085235 3.403744 2.131613 3.873036 3.389779 46 H 3.391895 1.084352 3.872864 2.149880 3.400554 47 H 2.148125 3.873440 1.084845 3.407389 2.157452 48 H 3.872839 2.148805 3.407546 1.084942 2.156448 31 32 33 34 35 31 C 0.000000 32 H 9.791904 0.000000 33 H 8.308644 3.266008 0.000000 34 H 9.947976 2.613145 1.780646 0.000000 35 H 8.253651 3.059571 4.236461 4.734746 0.000000 36 H 9.986985 2.501878 4.709883 4.536074 1.776807 37 H 9.053683 2.480279 4.848669 4.879260 1.774764 38 H 8.676160 4.034278 2.581502 3.457299 3.469708 39 H 10.526332 4.294723 4.527814 4.586358 3.524160 40 H 13.934578 4.494880 6.149055 4.652465 6.468842 41 H 13.008991 5.783305 6.605279 6.127202 5.556973 42 H 11.772242 4.907758 3.594891 2.551408 6.829006 43 H 6.640960 5.149687 4.661929 5.370543 5.916825 44 H 10.962139 6.970022 4.761649 5.188200 7.111005 45 H 4.582922 6.844905 5.921791 7.079836 6.683269 46 H 4.601505 5.563050 4.406402 5.948807 3.822019 47 H 2.673089 8.957297 7.696505 9.111270 8.176946 48 H 2.675438 8.042534 6.624199 8.287044 6.081665 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977161 4.810016 0.000000 39 H 3.128468 4.679337 2.436573 0.000000 40 H 4.977060 6.168434 6.063277 4.950501 0.000000 41 H 4.501302 6.270363 4.793250 2.503306 4.298261 42 H 6.415523 7.181994 4.510650 5.360606 4.650828 43 H 6.817140 5.595794 6.657806 8.339772 9.342868 44 H 7.260266 8.336356 3.674921 4.696888 7.129102 45 H 7.993090 6.719776 7.462627 9.316172 11.186830 46 H 5.526064 4.945134 4.318230 5.993609 9.470206 47 H 9.725344 8.521232 8.810814 10.751713 13.286445 48 H 7.842341 7.221693 6.388518 8.061897 11.900474 41 42 43 44 45 41 H 0.000000 42 H 6.239440 0.000000 43 H 10.478924 7.598343 0.000000 44 H 5.838052 4.163687 9.288050 0.000000 45 H 11.662603 9.221592 2.269686 10.095882 0.000000 46 H 8.469849 7.912145 4.787303 7.343584 4.295200 47 H 13.207971 11.094608 4.716753 11.240093 2.456085 48 H 10.512935 10.056549 6.343918 8.867755 4.957936 46 47 48 46 H 0.000000 47 H 4.957703 0.000000 48 H 2.484302 4.302093 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740650 0.0627409 0.0596699 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0321066425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.000004 -0.000025 0.000012 Rot= 1.000000 -0.000011 -0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3434 498. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3057 1942. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887627 A.U. after 6 cycles NFock= 6 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 -0.000002624 -0.000000840 -0.000008968 2 9 -0.000000959 0.000000186 -0.000002938 3 9 -0.000000385 -0.000000054 0.000000814 4 8 0.000006883 -0.000000717 -0.000002822 5 7 0.000003690 0.000003348 0.000007332 6 7 0.000006014 0.000003005 -0.000002115 7 7 0.000003014 0.000001301 -0.000003384 8 7 0.000002644 0.000000577 -0.000000020 9 7 0.000000197 0.000000383 -0.000000483 10 6 -0.000003696 -0.000004716 0.000006610 11 6 -0.000002142 0.000001755 -0.000003267 12 6 -0.000001150 -0.000000073 0.000000363 13 6 -0.000000394 0.000002654 -0.000012556 14 6 0.000001306 -0.000002796 -0.000003867 15 6 -0.000001517 -0.000003175 0.000012569 16 6 -0.000005727 -0.000003863 0.000008903 17 6 0.000003099 0.000000968 0.000003884 18 6 -0.000007046 -0.000002962 -0.000004092 19 6 0.000005749 0.000000138 0.000004498 20 6 -0.000005696 -0.000001075 0.000001964 21 6 -0.000002464 -0.000008301 -0.000001707 22 6 0.000004626 0.000000615 0.000003288 23 6 0.000002374 0.000002299 -0.000007680 24 6 0.000001995 0.000000037 0.000000047 25 6 -0.000006535 0.000000931 0.000005067 26 6 0.000003292 0.000000748 0.000000489 27 6 -0.000001284 0.000001266 -0.000004565 28 6 -0.000002407 -0.000002018 0.000003807 29 6 0.000000599 0.000000056 0.000002326 30 6 0.000001726 0.000001589 -0.000004728 31 6 -0.000002433 0.000001524 0.000002244 32 1 0.000001597 0.000000284 -0.000001091 33 1 -0.000000068 -0.000000996 -0.000000481 34 1 0.000000013 -0.000000072 0.000000027 35 1 -0.000000078 0.000001275 -0.000000266 36 1 0.000000582 0.000001226 -0.000000249 37 1 -0.000000866 0.000000874 -0.000000673 38 1 -0.000002861 0.000001567 0.000001057 39 1 0.000000556 0.000000341 0.000000463 40 1 -0.000000951 -0.000001014 -0.000000735 41 1 -0.000000191 0.000000945 -0.000000269 42 1 0.000000099 0.000002081 0.000001874 43 1 0.000000297 -0.000000993 -0.000000853 44 1 0.000000580 -0.000000059 0.000001299 45 1 -0.000000054 -0.000000143 -0.000000726 46 1 0.000000753 0.000000704 0.000000559 47 1 0.000000596 -0.000000068 -0.000000155 48 1 -0.000000754 0.000001259 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012569 RMS 0.000003221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006985 RMS 0.000001372 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.77D-09 DEPred=-2.98D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.21D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00117 0.00299 0.00352 0.00479 0.00748 Eigenvalues --- 0.00770 0.00962 0.01268 0.01486 0.01614 Eigenvalues --- 0.01751 0.01796 0.01972 0.02042 0.02062 Eigenvalues --- 0.02071 0.02125 0.02133 0.02163 0.02171 Eigenvalues --- 0.02172 0.02173 0.02202 0.02205 0.02208 Eigenvalues --- 0.02230 0.02239 0.02261 0.02267 0.02278 Eigenvalues --- 0.02444 0.02478 0.02506 0.02605 0.02891 Eigenvalues --- 0.03864 0.04850 0.04902 0.05332 0.05611 Eigenvalues --- 0.05679 0.05712 0.05836 0.05960 0.06507 Eigenvalues --- 0.06819 0.08108 0.08309 0.09401 0.12824 Eigenvalues --- 0.14672 0.15653 0.15958 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16040 0.16118 0.16246 0.16939 0.17028 Eigenvalues --- 0.17902 0.18832 0.20026 0.21975 0.22358 Eigenvalues --- 0.22712 0.23043 0.23562 0.24000 0.24288 Eigenvalues --- 0.24444 0.24667 0.24768 0.24993 0.25061 Eigenvalues --- 0.25085 0.25630 0.25870 0.26273 0.26672 Eigenvalues --- 0.27060 0.27709 0.28710 0.29350 0.30740 Eigenvalues --- 0.31876 0.32853 0.33182 0.34434 0.34479 Eigenvalues --- 0.34500 0.34643 0.34791 0.35076 0.35181 Eigenvalues --- 0.35395 0.35401 0.35453 0.35490 0.35514 Eigenvalues --- 0.35548 0.35617 0.35821 0.35917 0.36011 Eigenvalues --- 0.36428 0.41374 0.41596 0.42359 0.42739 Eigenvalues --- 0.42868 0.43932 0.45009 0.45398 0.46318 Eigenvalues --- 0.46630 0.46900 0.47381 0.47509 0.47629 Eigenvalues --- 0.48459 0.48574 0.49336 0.50571 0.52037 Eigenvalues --- 0.53258 0.54407 0.55801 0.56483 0.61087 Eigenvalues --- 0.63466 0.66983 1.26818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.57839116D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.56883 -0.56883 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018071 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 3.31103 -0.00001 -0.00001 -0.00002 -0.00003 3.31100 R2 3.23850 0.00000 0.00000 0.00001 0.00001 3.23851 R3 2.55862 -0.00000 0.00000 -0.00001 -0.00000 2.55862 R4 2.53061 0.00000 0.00000 0.00000 0.00001 2.53062 R5 2.65249 0.00000 0.00000 0.00001 0.00001 2.65250 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55271 0.00000 0.00000 0.00001 0.00001 2.55272 R8 2.73751 0.00000 -0.00000 0.00000 0.00000 2.73751 R9 2.53874 -0.00000 -0.00000 -0.00000 -0.00001 2.53873 R10 2.45139 0.00000 -0.00000 0.00001 0.00000 2.45140 R11 2.60169 -0.00000 -0.00000 -0.00000 -0.00001 2.60168 R12 2.50214 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 -0.00000 0.00000 0.00000 2.49893 R14 2.55656 -0.00000 -0.00000 -0.00000 -0.00001 2.55655 R15 2.19756 0.00000 -0.00000 0.00000 -0.00000 2.19756 R16 2.95271 -0.00000 -0.00000 -0.00001 -0.00001 2.95270 R17 2.92361 0.00000 -0.00001 0.00001 0.00000 2.92361 R18 2.90082 0.00000 0.00000 0.00001 0.00001 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00001 2.89330 R20 2.84449 0.00000 0.00000 0.00001 0.00001 2.84449 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R23 2.05991 -0.00000 0.00000 -0.00000 0.00000 2.05991 R24 2.63678 0.00001 0.00000 0.00001 0.00001 2.63679 R25 2.63985 -0.00000 -0.00000 -0.00001 -0.00001 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61746 -0.00000 0.00000 -0.00001 -0.00000 2.61746 R30 2.62934 0.00000 0.00000 0.00001 0.00001 2.62934 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77840 0.00000 0.00000 0.00000 0.00001 2.77841 R34 2.62175 0.00000 -0.00000 0.00001 0.00000 2.62176 R35 2.04725 0.00000 -0.00000 0.00000 0.00000 2.04725 R36 2.62003 -0.00000 -0.00000 -0.00001 -0.00001 2.62002 R37 2.04868 0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04322 -0.00000 0.00000 -0.00000 0.00000 2.04322 R39 2.04193 -0.00000 -0.00000 -0.00000 -0.00000 2.04193 R40 2.65093 0.00000 -0.00000 0.00000 0.00000 2.65093 R41 2.65046 0.00000 -0.00000 0.00000 0.00000 2.65046 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61742 -0.00000 -0.00000 -0.00000 -0.00001 2.61741 R44 2.05080 -0.00000 0.00000 -0.00000 0.00000 2.05080 R45 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R47 2.65059 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64865 R50 2.05024 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56123 0.00000 -0.00000 0.00001 0.00001 1.56124 A2 1.87285 -0.00000 0.00002 -0.00003 -0.00001 1.87284 A3 2.09670 0.00000 -0.00001 0.00001 -0.00000 2.09669 A4 1.90925 -0.00000 -0.00000 0.00000 0.00000 1.90925 A5 2.27666 -0.00000 0.00001 -0.00001 -0.00000 2.27666 A6 1.95890 -0.00000 0.00000 -0.00000 0.00000 1.95890 A7 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A8 1.79033 0.00000 0.00000 0.00000 0.00001 1.79034 A9 1.87328 -0.00000 0.00000 -0.00001 -0.00001 1.87327 A10 1.90509 -0.00000 0.00000 -0.00001 -0.00001 1.90508 A11 1.93258 0.00000 -0.00001 0.00000 -0.00000 1.93258 A12 1.91910 0.00000 0.00001 0.00000 0.00001 1.91911 A13 1.90641 0.00000 0.00000 0.00001 0.00001 1.90642 A14 1.92667 -0.00000 -0.00001 0.00001 0.00000 1.92667 A15 1.93970 -0.00000 -0.00001 0.00000 -0.00000 1.93970 A16 1.97005 0.00000 0.00000 0.00000 0.00001 1.97006 A17 1.85523 -0.00000 0.00001 -0.00000 0.00001 1.85523 A18 1.91854 -0.00000 0.00001 -0.00000 0.00000 1.91854 A19 1.90357 0.00000 -0.00000 0.00000 -0.00000 1.90357 A20 1.87354 -0.00000 -0.00001 -0.00000 -0.00001 1.87352 A21 1.94748 0.00000 -0.00000 0.00001 0.00001 1.94749 A22 1.89351 0.00000 -0.00001 0.00001 -0.00000 1.89351 A23 1.87782 -0.00000 0.00001 -0.00001 -0.00000 1.87781 A24 1.89252 -0.00000 0.00000 -0.00001 -0.00000 1.89252 A25 1.94411 -0.00000 -0.00000 -0.00000 -0.00000 1.94410 A26 1.90758 0.00000 0.00000 -0.00000 0.00000 1.90759 A27 2.15029 -0.00000 -0.00001 -0.00001 -0.00001 2.15027 A28 2.10413 0.00000 0.00000 0.00000 0.00001 2.10414 A29 2.02875 0.00000 0.00000 0.00000 0.00001 2.02875 A30 1.92099 -0.00000 -0.00001 -0.00000 -0.00001 1.92098 A31 1.93124 -0.00000 -0.00000 -0.00000 -0.00001 1.93124 A32 1.92101 -0.00000 0.00001 -0.00000 0.00000 1.92101 A33 1.90066 0.00000 -0.00000 0.00000 0.00000 1.90066 A34 1.89726 0.00000 0.00000 0.00001 0.00001 1.89726 A35 1.89203 0.00000 0.00000 0.00000 0.00000 1.89203 A36 1.98156 0.00000 0.00000 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2.14403 0.00000 0.00001 0.00001 0.00002 2.14406 A56 2.21027 -0.00000 -0.00001 -0.00001 -0.00002 2.21025 A57 1.92355 -0.00000 -0.00000 -0.00001 -0.00001 1.92354 A58 2.10735 0.00000 0.00000 0.00001 0.00001 2.10735 A59 2.25228 0.00000 0.00000 0.00000 0.00001 2.25228 A60 2.06973 -0.00000 -0.00000 -0.00001 -0.00001 2.06972 A61 2.08629 0.00000 -0.00000 0.00000 0.00000 2.08630 A62 2.12716 0.00000 0.00000 0.00000 0.00001 2.12717 A63 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 0.00000 -0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 0.00000 -0.00000 0.00000 -0.00000 2.07248 A66 2.00424 0.00000 -0.00000 0.00000 -0.00000 2.00424 A67 2.12248 -0.00000 0.00001 -0.00001 -0.00000 2.12248 A68 2.15645 0.00000 -0.00000 0.00001 0.00000 2.15646 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10011 -0.00000 0.00000 -0.00000 0.00000 2.10012 A71 2.07319 0.00000 -0.00001 0.00000 -0.00000 2.07319 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 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0.00006 1.06300 D62 -1.02788 0.00000 0.00001 0.00005 0.00005 -1.02782 D63 1.93912 0.00000 0.00007 -0.00001 0.00006 1.93919 D64 -1.23010 -0.00000 0.00007 -0.00002 0.00006 -1.23005 D65 -2.16770 0.00000 0.00007 -0.00001 0.00007 -2.16763 D66 0.94626 -0.00000 0.00008 -0.00001 0.00006 0.94632 D67 -0.09940 0.00000 0.00007 -0.00001 0.00006 -0.09934 D68 3.01456 0.00000 0.00007 -0.00002 0.00005 3.01461 D69 0.00181 0.00000 -0.00001 0.00000 -0.00001 0.00180 D70 -3.13922 -0.00000 -0.00001 -0.00001 -0.00002 -3.13924 D71 3.13589 0.00000 0.00000 0.00001 0.00001 3.13591 D72 -0.00513 0.00000 0.00001 -0.00001 0.00000 -0.00513 D73 3.13851 0.00000 0.00001 0.00000 0.00002 3.13852 D74 0.00583 0.00000 0.00001 0.00001 0.00002 0.00585 D75 0.00421 -0.00000 -0.00000 0.00000 -0.00000 0.00420 D76 -3.12847 0.00000 -0.00000 0.00001 0.00000 -3.12847 D77 -3.13881 -0.00000 -0.00000 -0.00001 -0.00001 -3.13882 D78 0.00297 -0.00000 -0.00000 -0.00001 -0.00001 0.00296 D79 0.00223 -0.00000 -0.00000 0.00001 0.00000 0.00223 D80 -3.13918 0.00000 -0.00001 0.00000 -0.00000 -3.13918 D81 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D82 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D83 3.13194 -0.00000 0.00000 -0.00000 -0.00000 3.13194 D84 -0.00892 -0.00000 0.00000 -0.00001 -0.00000 -0.00892 D85 0.00209 0.00000 -0.00003 0.00006 0.00003 0.00212 D86 -3.13411 0.00000 -0.00005 0.00002 -0.00003 -3.13414 D87 3.13800 0.00000 0.00000 0.00003 0.00003 3.13803 D88 0.00179 -0.00000 -0.00001 -0.00002 -0.00003 0.00177 D89 -3.03616 -0.00000 -0.00027 -0.00006 -0.00033 -3.03649 D90 0.10626 -0.00000 -0.00027 -0.00005 -0.00032 0.10593 D91 0.11135 -0.00000 -0.00031 -0.00003 -0.00033 0.11101 D92 -3.02943 -0.00000 -0.00030 -0.00002 -0.00032 -3.02975 D93 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14150 D94 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D95 -0.00029 0.00000 0.00000 0.00001 0.00001 -0.00028 D96 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D97 3.14090 -0.00000 0.00000 -0.00001 -0.00001 3.14089 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D100 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13822 D101 -3.13567 -0.00000 -0.00002 0.00000 -0.00001 -3.13569 D102 0.01453 -0.00000 -0.00004 -0.00000 -0.00004 0.01449 D103 0.00510 -0.00000 -0.00002 -0.00001 -0.00002 0.00508 D104 -3.12788 -0.00000 -0.00004 -0.00001 -0.00004 -3.12792 D105 3.13654 0.00000 0.00001 -0.00000 0.00001 3.13655 D106 -0.00309 0.00000 0.00001 -0.00000 0.00001 -0.00308 D107 -0.00426 0.00000 0.00001 0.00000 0.00002 -0.00424 D108 3.13929 0.00000 0.00002 0.00000 0.00002 3.13931 D109 -0.00247 0.00000 0.00001 0.00000 0.00001 -0.00246 D110 -3.14006 -0.00000 -0.00000 0.00000 -0.00000 -3.14006 D111 3.13064 0.00000 0.00003 0.00001 0.00003 3.13067 D112 -0.00695 0.00000 0.00002 0.00000 0.00002 -0.00693 D113 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D114 -3.13965 -0.00000 -0.00000 -0.00000 -0.00001 -3.13966 D115 3.14039 -0.00000 -0.00000 -0.00000 -0.00001 3.14038 D116 -0.00006 -0.00000 -0.00000 -0.00000 -0.00001 -0.00006 D117 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.14100 -0.00000 -0.00000 -0.00000 -0.00001 -3.14100 D119 3.13653 0.00000 0.00001 0.00000 0.00002 3.13655 D120 -0.00338 -0.00000 0.00001 -0.00000 0.00001 -0.00337 D121 0.00192 0.00000 -0.00001 -0.00000 -0.00001 0.00191 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14082 -0.00000 -0.00000 -0.00000 -0.00001 -3.14082 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001138 0.000006 NO RMS Displacement 0.000181 0.000004 NO Predicted change in Energy=-1.752734D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741248 -1.735800 2.573487 2 9 0 -3.567700 -1.080942 1.756236 3 9 0 -7.015232 -1.102676 -1.407236 4 8 0 -0.869584 0.254668 -1.276691 5 7 0 -2.101324 2.039935 0.700890 6 7 0 1.542079 -1.030005 0.243608 7 7 0 -1.791878 2.733156 -0.416456 8 7 0 -3.457784 3.760026 0.705339 9 7 0 8.625407 0.997289 -1.659430 10 6 0 -1.554088 -0.222923 -0.148166 11 6 0 -0.890965 -1.577691 0.259615 12 6 0 -1.412776 0.801597 1.002456 13 6 0 -3.035327 -0.462363 -0.472167 14 6 0 -0.803739 -2.531327 -0.935018 15 6 0 0.471228 -1.400551 0.875085 16 6 0 -3.968259 -0.876648 0.479120 17 6 0 -3.517181 -0.278059 -1.770359 18 6 0 2.642907 -0.980795 1.068957 19 6 0 -5.306196 -1.098286 0.197514 20 6 0 -4.851387 -0.488187 -2.104584 21 6 0 -3.096925 2.664346 1.351829 22 6 0 2.394464 -1.330985 2.373666 23 6 0 -5.726330 -0.895076 -1.109008 24 6 0 3.935751 -0.567055 0.504092 25 6 0 -2.635449 3.752622 -0.368890 26 6 0 5.120715 -0.612987 1.253517 27 6 0 3.993063 -0.111395 -0.821154 28 6 0 6.326422 -0.211528 0.702577 29 6 0 5.194467 0.291739 -1.382473 30 6 0 6.371409 0.245471 -0.622758 31 6 0 7.614015 0.659961 -1.195070 32 1 0 -1.539193 -2.019441 1.023250 33 1 0 -0.350892 1.020451 1.141924 34 1 0 -1.825845 0.413273 1.933478 35 1 0 -0.142200 -2.117074 -1.697013 36 1 0 -1.792138 -2.691533 -1.373371 37 1 0 -0.407308 -3.498460 -0.614749 38 1 0 -1.043216 1.214230 -1.337416 39 1 0 -2.808442 0.031716 -2.530100 40 1 0 -5.993337 -1.417731 0.971760 41 1 0 -5.213384 -0.341957 -3.115956 42 1 0 -3.514809 2.294383 2.277869 43 1 0 3.077185 -1.367788 3.210389 44 1 0 -2.647984 4.514134 -1.136453 45 1 0 5.108081 -0.973141 2.277170 46 1 0 3.076762 -0.078401 -1.400051 47 1 0 7.237969 -0.251912 1.289383 48 1 0 5.229297 0.644538 -2.407861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434385 0.000000 3 F 8.741280 4.679049 0.000000 4 O 4.623917 4.273446 6.295111 0.000000 5 N 5.083602 3.606091 6.202153 2.935165 0.000000 6 N 2.562774 5.329210 8.715396 3.126949 4.786233 7 N 5.943741 4.735133 6.555813 2.780924 1.350842 8 N 7.164213 4.954941 6.384691 4.786937 2.190598 9 N 9.356672 12.831901 15.782998 9.531674 11.032722 10 C 3.868431 2.901307 5.673034 1.403641 2.478082 11 C 2.836040 3.106694 6.364800 2.391282 3.840171 12 C 3.680536 2.959027 6.389083 2.405972 1.448627 13 C 5.015991 2.373150 4.138115 2.419057 2.917177 14 C 3.915285 4.121401 6.391140 2.807640 5.025571 15 C 1.752105 4.146266 7.832292 3.027815 4.299455 16 C 5.225321 1.353961 3.590747 3.736916 3.470028 17 C 6.255256 3.617188 3.612231 2.745411 3.672169 18 C 2.539676 6.249323 9.971261 4.400685 5.636312 19 C 6.528648 2.335012 2.344365 4.866959 4.513649 20 C 7.397192 4.111586 2.355020 4.134247 4.671717 21 C 5.965342 3.796362 6.095574 4.204369 1.343441 22 C 1.713746 5.999262 10.143456 5.147174 5.862882 23 C 7.489803 3.592193 1.339144 4.993797 5.003068 24 C 3.981609 7.624548 11.129424 5.190150 6.578859 25 C 7.083957 5.361772 6.620769 4.022197 2.088783 26 C 4.709857 8.715519 12.433849 6.560370 7.713704 27 C 4.973588 8.046620 11.068364 4.897637 6.639758 28 C 6.084232 9.987980 13.536809 7.477790 8.723301 29 C 6.292193 9.408046 12.289091 6.065086 7.786215 30 C 6.770534 10.305576 13.477206 7.270467 8.761241 31 C 8.196134 11.694944 14.736579 8.493666 9.994338 32 H 2.772020 2.352210 6.060918 3.302980 4.110771 33 H 3.292273 3.891155 7.444414 2.589433 2.073130 34 H 3.408532 2.301772 6.355172 3.353323 2.059415 35 H 4.377559 4.973184 6.953527 2.516131 5.183516 36 H 4.786352 3.942216 5.459517 3.088778 5.175417 37 H 3.819817 4.631851 7.073364 3.838988 5.939227 38 H 5.213650 4.605597 6.406084 0.977034 2.440506 39 H 6.463050 4.493013 4.499417 2.319464 3.869401 40 H 6.929743 2.571487 2.608285 5.839975 5.213118 41 H 8.352856 5.195443 2.597128 4.754730 5.470525 42 H 5.868883 3.415804 6.113344 4.877761 2.132966 43 H 2.449015 6.808182 11.101784 6.192191 6.687833 44 H 8.019490 6.365407 7.120024 4.617946 3.129908 45 H 4.442824 8.692076 12.671478 7.061864 7.971124 46 H 4.898020 7.424023 10.143842 3.962297 5.976108 47 H 6.786622 10.847476 14.530977 8.519024 9.634380 48 H 7.114943 9.884541 12.408968 6.215134 8.083902 6 7 8 9 10 6 N 0.000000 7 N 5.070734 0.000000 8 N 6.939469 2.255688 0.000000 9 N 7.609535 10.633816 12.618571 0.000000 10 C 3.223526 2.977739 4.496266 10.363154 0.000000 11 C 2.493976 4.455572 5.939567 10.043634 1.562502 12 C 3.558340 2.426510 3.608689 10.386965 1.547107 13 C 4.667676 3.429375 4.403812 11.811558 1.535050 14 C 3.024233 5.381460 7.022525 10.093795 2.551645 15 C 1.297223 4.886437 6.488260 8.869274 2.556513 16 C 5.517500 4.309220 4.670172 12.910672 2.578579 17 C 5.497054 3.725204 4.736955 12.209884 2.547211 18 C 1.376752 5.972203 7.734730 6.866382 4.435147 19 C 6.848770 5.235202 5.222807 14.210180 3.868342 20 C 6.832567 4.752623 5.280636 13.565720 3.843191 21 C 6.032971 2.198798 1.322378 12.217193 3.600924 22 C 2.313934 6.467417 7.934136 7.778906 4.814405 23 C 7.394426 5.396629 5.487088 14.486420 4.333891 24 C 2.451906 6.674169 8.569042 5.396376 5.539151 25 C 6.379688 1.324079 1.352870 11.664657 4.125896 26 C 3.741718 7.859353 9.644397 4.833334 6.831534 27 C 2.825754 6.459164 8.534237 4.836373 5.588938 28 C 4.875500 8.708054 10.559543 3.510790 7.926306 29 C 4.210830 7.463426 9.552456 3.513667 6.879781 30 C 5.069504 8.536417 10.522784 2.592378 7.953499 31 C 6.464843 9.663085 11.653613 1.162899 9.269822 32 H 3.328822 4.972301 6.097893 10.936933 2.144741 33 H 2.931669 2.727333 4.165171 9.403301 2.158238 34 H 4.035049 3.302302 3.920753 11.067010 2.193590 35 H 2.790076 5.280720 7.162730 9.304386 2.824919 36 H 4.061071 5.508442 6.979830 11.055066 2.766194 37 H 3.260392 6.386658 7.983336 10.143621 3.501707 38 H 3.770939 1.927641 4.060057 9.676415 1.934093 39 H 5.267613 3.577524 4.978957 11.507532 2.704045 40 H 7.580437 6.067064 5.771411 15.048693 4.731673 41 H 7.576038 5.333885 5.874580 13.979527 4.713002 42 H 6.384503 3.228064 2.150398 12.828468 4.008354 43 H 3.357445 7.326631 8.676150 7.751871 5.834320 44 H 7.085102 2.103139 2.148640 11.820788 4.961152 45 H 4.105482 8.282615 9.911992 5.634802 7.129487 46 H 2.441807 5.707536 7.865525 5.657901 4.799258 47 H 5.843137 9.662229 11.438352 3.490127 8.908853 48 H 4.840451 7.591108 9.739798 3.495446 7.202293 11 12 13 14 15 11 C 0.000000 12 C 2.546588 0.000000 13 C 2.525421 2.530767 0.000000 14 C 1.531071 3.902962 3.078121 0.000000 15 C 1.505242 2.900888 3.871849 2.486095 0.000000 16 C 3.163761 3.101755 1.395328 3.840825 4.487796 17 C 3.564667 3.644541 1.396944 3.624608 4.915869 18 C 3.674177 4.430566 5.906453 4.277784 2.220354 19 C 4.441615 4.406382 2.451472 4.858843 5.824869 20 C 4.739345 4.810539 2.442033 4.682495 6.167744 21 C 4.904495 2.535400 3.620368 6.122368 5.429770 22 C 3.914603 4.574188 6.191599 4.755703 2.439143 23 C 5.071473 5.093498 2.798982 5.190326 6.527010 24 C 4.937443 5.543312 7.039884 5.328430 3.582634 25 C 5.643623 3.476215 4.235170 6.569907 6.144438 26 C 6.169181 6.689587 8.337967 6.600672 4.730876 27 C 5.212659 5.777733 7.045795 5.373857 4.116123 28 C 7.358892 7.810988 9.438501 7.674789 5.977192 29 C 6.574474 7.042975 8.314255 6.644426 5.501763 30 C 7.539535 7.971458 9.434532 7.700057 6.305954 31 C 8.913915 9.291509 10.732693 9.006139 7.716907 32 H 1.094752 2.823945 2.626629 2.153540 2.108737 33 H 2.796514 1.093135 3.465576 4.139310 2.570669 34 H 2.764011 1.090057 2.831380 4.235993 3.112346 35 H 2.163325 4.173744 3.550845 1.090815 2.739596 36 H 2.172418 4.241512 2.706822 1.093047 3.441659 37 H 2.165131 4.702851 4.018047 1.093195 2.718943 38 H 3.220017 2.404546 2.743744 3.774715 3.745101 39 H 3.748255 3.875507 2.128540 3.623853 4.939931 40 H 5.154313 5.089981 3.427459 5.639843 6.465311 41 H 5.621816 5.719585 3.427543 5.384682 7.025941 42 H 5.094199 2.876392 3.923296 6.400001 5.613273 43 H 4.949479 5.453526 7.193317 5.796533 3.499390 44 H 6.492030 4.459103 5.035557 7.285625 6.982784 45 H 6.358032 6.877221 8.610160 6.906209 4.863017 46 H 4.554692 5.167435 6.194032 4.614260 3.703124 47 H 8.300463 8.719381 10.425352 8.649438 6.876031 48 H 7.036429 7.468069 8.560149 6.975164 6.131830 16 17 18 19 20 16 C 0.000000 17 C 2.371062 0.000000 18 C 6.638244 6.819255 0.000000 19 C 1.385099 2.783140 7.997591 0.000000 20 C 2.757959 1.391389 8.153433 2.424609 0.000000 21 C 3.749598 4.310733 6.805347 4.513393 4.996338 22 C 6.654320 7.295830 1.373544 8.005619 8.559636 23 C 2.369240 2.387139 8.648411 1.387374 1.386454 24 C 7.910111 7.797618 1.470271 9.262277 9.166526 25 C 4.891385 4.357517 7.234203 5.566418 5.089939 26 C 9.125714 9.158016 2.511747 10.491478 10.523081 27 C 8.103022 7.571825 2.480180 9.406798 8.945024 28 C 10.318565 10.149698 3.780778 11.677295 11.528231 29 C 9.422644 8.738875 3.760227 10.709456 10.101926 30 C 10.458587 9.968716 4.274033 11.783251 11.343951 31 C 11.803100 11.185454 5.703491 13.113450 12.551163 32 H 2.739054 3.840456 4.309389 3.964931 4.806112 33 H 4.138072 4.493652 3.601826 5.471379 5.750674 34 H 2.892922 4.130008 4.760312 4.172676 5.125668 35 H 4.573067 3.844198 4.086385 5.594105 4.999583 36 H 3.385415 2.993030 5.344269 4.165900 3.840365 37 H 4.555307 4.623606 4.298525 5.515407 5.570564 38 H 4.028332 2.921451 4.918970 5.086919 4.241337 39 H 3.350478 1.084195 6.610265 3.867241 2.150578 40 H 2.153231 3.866448 8.647837 1.083359 3.410571 41 H 3.841978 2.166060 8.924288 3.399961 1.084112 42 H 3.673766 4.796416 7.078540 4.364304 5.360506 43 H 7.572274 8.335528 2.219030 8.912413 9.585660 44 H 5.780462 4.911462 7.940504 6.351757 5.551169 45 H 9.253230 9.553051 2.745345 10.620631 10.891554 46 H 7.334903 6.607350 2.664309 8.594554 7.969933 47 H 11.252839 11.181948 4.657730 12.620008 12.558956 48 H 9.759288 8.818077 4.628108 10.991907 10.148656 21 22 23 24 25 21 C 0.000000 22 C 6.867472 0.000000 23 C 5.063494 8.846825 0.000000 24 C 7.785829 2.540563 9.801300 0.000000 25 C 2.087625 7.659288 5.630490 7.912166 0.000000 26 C 8.847609 3.033595 11.104930 1.402814 9.047034 27 C 7.917987 3.774890 9.755183 1.402564 7.685853 28 C 9.873786 4.416562 12.207289 2.425099 9.857873 29 C 9.047257 4.958007 10.988499 2.425082 8.620478 30 C 9.969920 5.223013 12.161109 2.804001 9.668923 31 C 11.190554 6.628986 13.430947 4.233479 10.737721 32 H 4.946954 4.215595 4.831443 5.688054 6.037925 33 H 3.207358 3.818824 6.134433 4.615443 3.868658 34 H 2.649772 4.587723 5.116862 6.016658 4.136135 35 H 6.394358 4.860353 5.746437 4.886421 6.514103 36 H 6.149360 5.780918 4.333014 6.391164 6.576267 37 H 7.005830 4.634490 5.942549 5.357901 7.589681 38 H 3.681385 5.662851 5.141294 5.599485 3.149076 39 H 4.699291 7.278331 3.375280 7.419500 4.306495 40 H 5.019663 8.504591 2.161957 9.976430 6.309145 41 H 5.786049 9.433635 2.144037 9.841853 5.563964 42 H 1.081226 6.933395 5.151156 8.175876 3.147231 43 H 7.604734 1.080541 9.817459 2.949976 8.465461 44 H 3.132860 8.480131 6.223867 8.476758 1.081300 45 H 9.022733 2.738811 11.351509 2.164041 9.449696 46 H 7.294513 4.034283 8.845682 2.145322 6.954810 47 H 10.738645 5.079332 13.199962 3.408907 10.782882 48 H 9.356328 5.899319 11.139263 3.408913 8.698955 26 27 28 29 30 26 C 0.000000 27 C 2.414012 0.000000 28 C 1.385076 2.788611 0.000000 29 C 2.787905 1.385990 2.425291 0.000000 30 C 2.412799 2.413141 1.402635 1.401606 0.000000 31 C 3.719210 3.721035 2.453253 2.454571 1.429479 32 H 6.810690 6.135822 8.077083 7.514734 8.391472 33 H 5.711310 4.899459 6.804214 6.136335 6.993142 34 H 7.054803 6.459331 8.268310 7.764990 8.588217 35 H 6.218214 4.678704 7.157668 5.863560 7.011616 36 H 7.681694 6.358506 8.739050 7.596884 8.708210 37 H 6.509640 5.556804 7.608048 6.806974 7.743907 38 H 6.931500 5.233346 7.778555 6.305688 7.511717 39 H 8.809253 7.014374 9.693045 8.088957 9.378343 40 H 11.146710 10.229821 12.381593 11.559916 12.577587 41 H 11.223161 9.490939 12.155876 10.570236 11.864592 42 H 9.169207 8.471118 10.276719 9.657130 10.504713 43 H 2.928325 4.320960 4.264224 5.322715 5.305426 44 H 9.609995 8.099286 10.307952 8.910285 9.991738 45 H 1.085236 3.403746 2.131608 3.873032 3.389779 46 H 3.391895 1.084351 3.872862 2.149881 3.400556 47 H 2.148122 3.873439 1.084846 3.407385 2.157452 48 H 3.872835 2.148802 3.407545 1.084943 2.156448 31 32 33 34 35 31 C 0.000000 32 H 9.791902 0.000000 33 H 8.308504 3.266050 0.000000 34 H 9.947845 2.613193 1.780648 0.000000 35 H 8.253650 3.059568 4.236412 4.734742 0.000000 36 H 9.986992 2.501896 4.709854 4.536100 1.776806 37 H 9.053776 2.480263 4.848674 4.879279 1.774769 38 H 8.676124 4.034274 2.581470 3.457280 3.469687 39 H 10.526377 4.294710 4.527793 4.586350 3.524228 40 H 13.934561 4.494898 6.149055 4.652469 6.468944 41 H 13.009066 5.783308 6.605264 6.127199 5.557098 42 H 11.772143 4.907770 3.594946 2.551427 6.828992 43 H 6.640984 5.149676 4.661968 5.370510 5.916795 44 H 10.962057 6.970031 4.761664 5.188203 7.110985 45 H 4.582922 6.844948 5.921452 7.079520 6.683425 46 H 4.601506 5.563008 4.406578 5.948925 3.821792 47 H 2.673093 8.957319 7.696199 9.110985 8.177059 48 H 2.675441 8.042497 6.624258 8.287082 6.081512 36 37 38 39 40 36 H 0.000000 37 H 1.773244 0.000000 38 H 3.977080 4.809998 0.000000 39 H 3.128415 4.679333 2.436568 0.000000 40 H 4.977177 6.168482 6.063268 4.950503 0.000000 41 H 4.501336 6.270399 4.793248 2.503318 4.298260 42 H 6.415489 7.181980 4.510630 5.360521 4.650679 43 H 6.817145 5.595814 6.657856 8.339810 9.342822 44 H 7.260181 8.336334 3.674919 4.696815 7.129024 45 H 7.993269 6.720116 7.462458 9.316165 11.186744 46 H 5.525881 4.944921 4.318453 5.993727 9.470269 47 H 9.725474 8.521506 8.810657 10.751711 13.286365 48 H 7.842199 7.221565 6.388647 8.061994 11.900517 41 42 43 44 45 41 H 0.000000 42 H 6.239294 0.000000 43 H 10.478955 7.598386 0.000000 44 H 5.837922 4.163685 9.288143 0.000000 45 H 11.662626 9.221223 2.269622 10.095522 0.000000 46 H 8.469965 7.912395 4.787346 7.343948 4.295204 47 H 13.208002 11.094276 4.716733 11.239748 2.456078 48 H 10.513046 10.056711 6.343956 8.868021 4.957933 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.484296 4.302093 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740688 0.0627412 0.0596699 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0349616878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.000001 -0.000011 0.000009 Rot= 1.000000 -0.000008 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1451 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 5 cycles NFock= 5 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 -0.000000669 0.000001274 -0.000002623 2 9 -0.000000030 -0.000000211 -0.000002372 3 9 0.000001557 0.000000127 0.000000766 4 8 0.000004108 0.000001091 -0.000001047 5 7 0.000005338 0.000000848 0.000001947 6 7 0.000003851 0.000001698 -0.000004250 7 7 0.000000459 -0.000002528 -0.000001938 8 7 -0.000003110 0.000000977 0.000000690 9 7 0.000002137 0.000001771 -0.000001030 10 6 -0.000002750 -0.000001293 0.000001688 11 6 -0.000001356 -0.000001149 -0.000001240 12 6 -0.000001535 -0.000000022 0.000002826 13 6 0.000001047 0.000001136 -0.000003803 14 6 0.000000998 -0.000000599 -0.000002177 15 6 -0.000001560 -0.000003324 0.000006399 16 6 -0.000004082 -0.000001851 0.000003972 17 6 0.000000845 0.000000167 0.000001133 18 6 -0.000004022 0.000000247 -0.000001602 19 6 0.000005482 -0.000000262 0.000003902 20 6 -0.000001359 0.000000264 0.000000812 21 6 -0.000002239 -0.000002370 -0.000000231 22 6 0.000002274 -0.000002243 0.000000322 23 6 -0.000002192 0.000001010 -0.000005193 24 6 0.000000593 0.000000581 0.000000540 25 6 -0.000001177 0.000000684 0.000006400 26 6 0.000001094 -0.000000743 0.000001641 27 6 0.000000060 0.000000999 -0.000003246 28 6 0.000001389 -0.000000634 0.000002313 29 6 -0.000000507 0.000000893 -0.000000648 30 6 0.000001113 0.000001568 -0.000002376 31 6 -0.000004768 -0.000000855 0.000002799 32 1 0.000000458 0.000000440 -0.000001336 33 1 -0.000000214 -0.000001306 -0.000000325 34 1 0.000000553 0.000000031 0.000000046 35 1 0.000000031 0.000000619 -0.000000819 36 1 0.000000512 0.000000911 -0.000000425 37 1 -0.000000443 0.000000895 -0.000000620 38 1 -0.000001751 0.000000829 -0.000000225 39 1 -0.000000180 0.000000544 -0.000000010 40 1 -0.000001074 -0.000000818 -0.000000853 41 1 -0.000000229 0.000000912 -0.000000299 42 1 0.000000939 0.000000033 0.000000866 43 1 -0.000000094 -0.000001617 -0.000000579 44 1 0.000000451 -0.000000412 0.000001549 45 1 0.000000049 -0.000000055 -0.000001418 46 1 0.000000553 0.000000741 0.000000496 47 1 -0.000000114 -0.000000097 -0.000000440 48 1 -0.000000435 0.000001098 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006400 RMS 0.000001930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004430 RMS 0.000000906 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= -2.37D-09 DEPred=-1.75D-09 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.67D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00110 0.00287 0.00344 0.00485 0.00705 Eigenvalues --- 0.00757 0.00961 0.01269 0.01378 0.01488 Eigenvalues --- 0.01790 0.01835 0.01977 0.02044 0.02062 Eigenvalues --- 0.02098 0.02125 0.02133 0.02162 0.02171 Eigenvalues --- 0.02172 0.02172 0.02202 0.02205 0.02209 Eigenvalues --- 0.02230 0.02239 0.02261 0.02268 0.02278 Eigenvalues --- 0.02448 0.02467 0.02504 0.02828 0.02909 Eigenvalues --- 0.03868 0.04853 0.04952 0.05451 0.05622 Eigenvalues --- 0.05699 0.05747 0.05939 0.06025 0.06506 Eigenvalues --- 0.06804 0.08190 0.08306 0.09394 0.12739 Eigenvalues --- 0.14629 0.15532 0.15961 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16080 0.16110 0.16435 0.16846 0.17176 Eigenvalues --- 0.17886 0.18828 0.20424 0.21986 0.22211 Eigenvalues --- 0.22662 0.22768 0.23471 0.23957 0.24248 Eigenvalues --- 0.24467 0.24653 0.24854 0.24986 0.25032 Eigenvalues --- 0.25195 0.25552 0.25849 0.26451 0.26876 Eigenvalues --- 0.27042 0.27713 0.28519 0.29356 0.30911 Eigenvalues --- 0.31734 0.33114 0.33267 0.34433 0.34478 Eigenvalues --- 0.34503 0.34581 0.34789 0.35121 0.35194 Eigenvalues --- 0.35393 0.35402 0.35477 0.35500 0.35523 Eigenvalues --- 0.35608 0.35664 0.35739 0.35914 0.36018 Eigenvalues --- 0.36720 0.41533 0.41750 0.42415 0.42688 Eigenvalues --- 0.42917 0.43981 0.44865 0.45448 0.46230 Eigenvalues --- 0.46650 0.46830 0.47402 0.47508 0.47604 Eigenvalues --- 0.48517 0.48694 0.48969 0.49585 0.52613 Eigenvalues --- 0.53184 0.53843 0.56182 0.56743 0.61387 Eigenvalues --- 0.63439 0.67142 1.27736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.23414783D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.69565 -0.69565 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012715 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31100 -0.00000 -0.00002 -0.00001 -0.00003 3.31097 R2 3.23851 0.00000 0.00001 -0.00000 0.00001 3.23852 R3 2.55862 -0.00000 -0.00000 -0.00000 -0.00001 2.55861 R4 2.53062 -0.00000 0.00000 -0.00000 0.00000 2.53062 R5 2.65250 0.00000 0.00001 0.00001 0.00001 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00001 -0.00000 0.00001 2.55273 R8 2.73751 -0.00000 0.00000 -0.00000 -0.00000 2.73751 R9 2.53873 0.00000 -0.00000 0.00000 -0.00000 2.53873 R10 2.45140 0.00000 0.00000 0.00000 0.00001 2.45140 R11 2.60168 -0.00000 -0.00001 -0.00000 -0.00001 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 0.00000 2.49893 R14 2.55655 -0.00000 -0.00001 0.00000 -0.00001 2.55655 R15 2.19756 0.00000 -0.00000 0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 -0.00001 -0.00000 -0.00001 2.95269 R17 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R18 2.90082 0.00000 0.00001 -0.00000 0.00000 2.90083 R19 2.89330 0.00000 0.00000 0.00000 0.00001 2.89331 R20 2.84449 0.00000 0.00000 0.00000 0.00001 2.84450 R21 2.06878 -0.00000 -0.00000 -0.00000 -0.00000 2.06878 R22 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63679 0.00000 0.00001 0.00000 0.00001 2.63680 R25 2.63984 -0.00000 -0.00001 -0.00000 -0.00001 2.63983 R26 2.06134 0.00000 -0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R29 2.61746 -0.00000 -0.00000 -0.00000 -0.00001 2.61745 R30 2.62934 0.00000 0.00001 0.00000 0.00001 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77841 0.00000 0.00000 0.00000 0.00001 2.77842 R34 2.62176 0.00000 0.00000 0.00000 0.00001 2.62176 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62002 -0.00000 -0.00001 -0.00000 -0.00001 2.62001 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 -0.00000 -0.00000 -0.00000 2.04193 R40 2.65093 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65046 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 0.00000 2.04336 R43 2.61741 -0.00000 -0.00000 -0.00000 -0.00000 2.61741 R44 2.05080 -0.00000 0.00000 -0.00000 -0.00000 2.05080 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 0.00000 2.05006 R49 2.64865 0.00000 -0.00000 0.00000 -0.00000 2.64865 R50 2.05025 0.00000 0.00000 -0.00000 0.00000 2.05025 R51 2.70132 -0.00000 -0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00001 1.56125 A2 1.87284 -0.00000 -0.00001 -0.00000 -0.00001 1.87283 A3 2.09669 0.00000 -0.00000 0.00000 -0.00000 2.09669 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27666 -0.00000 -0.00000 -0.00001 -0.00001 2.27666 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79206 -0.00000 -0.00000 -0.00001 -0.00001 1.79205 A8 1.79034 -0.00000 0.00001 -0.00001 -0.00000 1.79034 A9 1.87327 -0.00000 -0.00001 0.00000 -0.00000 1.87326 A10 1.90508 -0.00000 -0.00001 -0.00000 -0.00001 1.90507 A11 1.93258 0.00000 -0.00000 0.00001 0.00000 1.93258 A12 1.91911 -0.00000 0.00001 -0.00000 0.00000 1.91912 A13 1.90642 -0.00000 0.00001 -0.00000 0.00000 1.90643 A14 1.92667 0.00000 0.00000 0.00000 0.00000 1.92667 A15 1.93970 0.00000 -0.00000 0.00000 0.00000 1.93970 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85523 -0.00000 0.00000 -0.00001 -0.00000 1.85523 A18 1.91854 -0.00000 0.00000 -0.00000 0.00000 1.91854 A19 1.90357 0.00000 -0.00000 0.00000 -0.00000 1.90357 A20 1.87352 0.00000 -0.00001 0.00000 -0.00001 1.87352 A21 1.94749 -0.00000 0.00001 -0.00001 -0.00000 1.94749 A22 1.89351 0.00000 -0.00000 0.00001 0.00000 1.89351 A23 1.87781 -0.00000 -0.00000 -0.00000 -0.00000 1.87781 A24 1.89252 -0.00000 -0.00000 -0.00001 -0.00001 1.89251 A25 1.94410 0.00000 -0.00000 0.00001 0.00001 1.94411 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15027 -0.00000 -0.00001 -0.00000 -0.00001 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00001 2.10414 A29 2.02875 0.00000 0.00000 0.00000 0.00001 2.02876 A30 1.92098 0.00000 -0.00001 0.00000 -0.00000 1.92097 A31 1.93124 -0.00000 -0.00000 -0.00000 -0.00000 1.93123 A32 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89726 0.00000 0.00001 0.00000 0.00001 1.89727 A35 1.89203 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10982 0.00000 -0.00000 0.00000 0.00000 2.10983 A38 2.19151 -0.00000 -0.00000 -0.00001 -0.00001 2.19151 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04137 0.00000 0.00000 0.00000 0.00001 2.04138 A41 2.15885 -0.00000 -0.00001 -0.00000 -0.00001 2.15885 A42 2.13419 0.00000 -0.00000 0.00000 -0.00000 2.13419 A43 2.05264 0.00000 -0.00000 0.00000 -0.00000 2.05264 A44 2.09631 -0.00000 0.00001 -0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07468 0.00000 -0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00001 -0.00000 2.20897 A48 2.04940 0.00000 -0.00000 0.00000 0.00000 2.04940 A49 2.11129 0.00000 0.00000 0.00001 0.00001 2.11129 A50 2.12250 -0.00000 -0.00000 -0.00001 -0.00001 2.12249 A51 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 -0.00000 0.00000 2.12223 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 0.00000 -0.00000 0.00000 -0.00000 1.92886 A55 2.14406 -0.00000 0.00002 -0.00000 0.00001 2.14407 A56 2.21025 -0.00000 -0.00001 -0.00000 -0.00001 2.21024 A57 1.92354 -0.00000 -0.00001 -0.00000 -0.00001 1.92353 A58 2.10735 -0.00000 0.00000 -0.00000 0.00000 2.10736 A59 2.25228 0.00000 0.00000 0.00000 0.00001 2.25229 A60 2.06972 -0.00000 -0.00001 -0.00000 -0.00001 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 0.00000 0.00000 -0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 -0.00000 0.00000 0.00000 2.08330 A65 2.07248 0.00000 -0.00000 0.00000 -0.00000 2.07248 A66 2.00424 0.00000 -0.00000 0.00001 0.00001 2.00425 A67 2.12248 -0.00000 -0.00000 -0.00001 -0.00001 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 0.00000 2.10985 A70 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07319 0.00000 -0.00000 0.00000 -0.00000 2.07318 A72 2.10899 -0.00000 -0.00000 0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 -0.00000 0.00000 2.07121 A74 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A75 2.09232 -0.00000 0.00000 -0.00000 0.00000 2.09232 A76 2.10075 0.00000 -0.00000 0.00000 0.00000 2.10075 A77 2.09011 0.00000 -0.00000 0.00000 -0.00000 2.09010 A78 2.09296 -0.00000 0.00000 -0.00000 0.00000 2.09296 A79 2.10038 -0.00000 -0.00001 0.00000 -0.00000 2.10037 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08976 0.00000 -0.00000 0.00000 -0.00000 2.08976 A82 2.09515 -0.00000 0.00000 -0.00000 0.00000 2.09515 A83 2.09827 -0.00000 0.00000 -0.00000 0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14113 0.00000 0.00002 -0.00001 0.00001 3.14114 D1 0.00647 -0.00000 0.00002 -0.00007 -0.00005 0.00642 D2 3.12354 -0.00000 0.00001 -0.00005 -0.00003 3.12351 D3 -0.00458 0.00000 -0.00002 0.00008 0.00006 -0.00453 D4 3.13219 0.00000 0.00002 0.00003 0.00005 3.13224 D5 -2.78664 -0.00000 0.00001 -0.00007 -0.00006 -2.78670 D6 -0.70734 -0.00000 0.00001 -0.00007 -0.00007 -0.70740 D7 1.41710 -0.00000 0.00000 -0.00007 -0.00007 1.41704 D8 3.10935 -0.00000 -0.00005 0.00001 -0.00005 3.10931 D9 0.00070 0.00000 0.00000 0.00005 0.00005 0.00075 D10 -0.99328 0.00000 -0.00002 0.00005 0.00003 -0.99325 D11 1.09056 0.00000 -0.00002 0.00004 0.00002 1.09058 D12 -3.13077 0.00000 -0.00002 0.00004 0.00002 -3.13075 D13 2.10748 -0.00000 -0.00009 -0.00000 -0.00009 2.10739 D14 -2.09186 -0.00000 -0.00009 -0.00001 -0.00010 -2.09196 D15 -0.03001 -0.00000 -0.00009 -0.00001 -0.00009 -0.03011 D16 -0.00588 -0.00000 -0.00001 -0.00002 -0.00003 -0.00591 D17 -3.14101 0.00000 0.00002 -0.00002 0.00000 -3.14101 D18 -3.11003 0.00000 0.00005 0.00003 0.00008 -3.10996 D19 0.03802 0.00000 0.00008 0.00003 0.00011 0.03813 D20 -0.00641 0.00000 -0.00001 0.00004 0.00003 -0.00638 D21 -3.12213 0.00000 -0.00000 0.00002 0.00001 -3.12212 D22 0.00280 0.00000 -0.00001 0.00002 0.00001 0.00282 D23 -3.13357 -0.00000 -0.00001 -0.00001 -0.00002 -3.13359 D24 0.00472 -0.00000 0.00001 -0.00007 -0.00005 0.00467 D25 3.14105 -0.00000 -0.00001 -0.00000 -0.00001 3.14104 D26 0.00811 -0.00000 0.00002 -0.00002 0.00000 0.00812 D27 -3.14024 -0.00000 -0.00001 -0.00002 -0.00004 -3.14028 D28 -0.00812 0.00000 -0.00002 0.00005 0.00003 -0.00808 D29 3.13885 -0.00000 -0.00000 -0.00001 -0.00001 3.13884 D30 -0.90411 -0.00000 0.00003 -0.00004 -0.00001 -0.90412 D31 1.26067 -0.00000 0.00003 -0.00003 -0.00000 1.26066 D32 -2.97319 -0.00000 0.00003 -0.00004 -0.00001 -2.97320 D33 -2.97438 0.00000 0.00004 -0.00003 0.00000 -2.97438 D34 -0.80960 -0.00000 0.00004 -0.00003 0.00001 -0.80959 D35 1.23973 0.00000 0.00003 -0.00003 0.00000 1.23973 D36 1.19205 0.00000 0.00002 -0.00003 -0.00001 1.19204 D37 -2.92635 -0.00000 0.00003 -0.00003 -0.00000 -2.92635 D38 -0.87703 -0.00000 0.00002 -0.00003 -0.00001 -0.87703 D39 1.16454 0.00000 0.00001 0.00004 0.00005 1.16459 D40 -0.91989 0.00000 0.00001 0.00004 0.00005 -0.91984 D41 -3.01965 0.00000 0.00001 0.00004 0.00004 -3.01960 D42 -3.06806 0.00000 -0.00000 0.00004 0.00004 -3.06802 D43 1.13070 0.00000 -0.00000 0.00004 0.00004 1.13074 D44 -0.96906 0.00000 -0.00000 0.00004 0.00003 -0.96902 D45 -0.96347 0.00000 0.00001 0.00003 0.00005 -0.96342 D46 -3.04790 -0.00000 0.00001 0.00004 0.00005 -3.04785 D47 1.13553 -0.00000 0.00001 0.00003 0.00005 1.13557 D48 -3.08670 0.00000 0.00000 0.00003 0.00004 -3.08666 D49 0.06269 0.00000 -0.00001 0.00004 0.00003 0.06272 D50 1.13717 0.00000 0.00001 0.00003 0.00004 1.13720 D51 -1.99663 0.00000 -0.00001 0.00004 0.00003 -1.99660 D52 -0.97499 0.00000 -0.00001 0.00003 0.00003 -0.97497 D53 2.17440 0.00000 -0.00002 0.00004 0.00002 2.17442 D54 1.12481 0.00000 0.00003 0.00002 0.00005 1.12486 D55 -0.97674 0.00000 0.00003 0.00002 0.00005 -0.97668 D56 -3.06756 0.00000 0.00003 0.00002 0.00006 -3.06751 D57 -1.06895 0.00000 0.00002 0.00002 0.00004 -1.06891 D58 3.11268 0.00000 0.00003 0.00002 0.00004 3.11273 D59 1.02186 0.00000 0.00003 0.00002 0.00005 1.02191 D60 -3.11864 -0.00000 0.00003 0.00002 0.00005 -3.11859 D61 1.06300 -0.00000 0.00004 0.00001 0.00005 1.06305 D62 -1.02782 0.00000 0.00004 0.00002 0.00006 -1.02777 D63 1.93919 -0.00000 0.00004 -0.00004 0.00000 1.93919 D64 -1.23005 -0.00000 0.00004 -0.00002 0.00002 -1.23002 D65 -2.16763 -0.00000 0.00005 -0.00003 0.00001 -2.16762 D66 0.94632 0.00000 0.00004 -0.00001 0.00003 0.94635 D67 -0.09934 -0.00000 0.00004 -0.00003 0.00001 -0.09933 D68 3.01461 0.00000 0.00004 -0.00001 0.00003 3.01464 D69 0.00180 0.00000 -0.00001 0.00000 -0.00000 0.00179 D70 -3.13924 0.00000 -0.00001 0.00001 -0.00001 -3.13924 D71 3.13591 0.00000 0.00001 -0.00001 0.00000 3.13591 D72 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D73 3.13852 0.00000 0.00001 -0.00000 0.00001 3.13853 D74 0.00585 0.00000 0.00001 -0.00000 0.00001 0.00586 D75 0.00420 0.00000 -0.00000 0.00000 0.00000 0.00420 D76 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D77 -3.13882 -0.00000 -0.00001 0.00000 -0.00000 -3.13882 D78 0.00296 -0.00000 -0.00001 0.00000 -0.00000 0.00295 D79 0.00223 -0.00000 0.00000 -0.00000 0.00000 0.00223 D80 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D81 -0.00052 -0.00000 0.00000 -0.00000 0.00000 -0.00052 D82 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D83 3.13194 -0.00000 -0.00000 -0.00000 -0.00000 3.13194 D84 -0.00892 -0.00000 -0.00000 0.00000 -0.00000 -0.00892 D85 0.00212 -0.00000 0.00002 -0.00007 -0.00005 0.00207 D86 -3.13414 -0.00000 -0.00002 -0.00003 -0.00005 -3.13418 D87 3.13803 -0.00000 0.00002 -0.00004 -0.00001 3.13801 D88 0.00177 -0.00000 -0.00002 0.00001 -0.00001 0.00176 D89 -3.03649 -0.00000 -0.00023 0.00001 -0.00022 -3.03671 D90 0.10593 -0.00000 -0.00022 0.00000 -0.00022 0.10571 D91 0.11101 -0.00000 -0.00023 -0.00003 -0.00026 0.11075 D92 -3.02975 -0.00000 -0.00022 -0.00004 -0.00026 -3.03001 D93 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D94 0.00184 0.00000 -0.00000 0.00000 0.00000 0.00184 D95 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00028 D96 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14089 0.00000 -0.00000 0.00000 -0.00000 3.14089 D98 -0.00266 0.00000 -0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D100 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D101 -3.13569 -0.00000 -0.00001 -0.00001 -0.00002 -3.13570 D102 0.01449 -0.00000 -0.00003 -0.00001 -0.00003 0.01446 D103 0.00508 0.00000 -0.00002 -0.00000 -0.00002 0.00507 D104 -3.12792 -0.00000 -0.00003 -0.00000 -0.00003 -3.12795 D105 3.13655 0.00000 0.00001 0.00000 0.00001 3.13657 D106 -0.00308 0.00000 0.00001 0.00001 0.00002 -0.00306 D107 -0.00424 -0.00000 0.00001 0.00000 0.00001 -0.00423 D108 3.13931 0.00000 0.00001 0.00000 0.00002 3.13933 D109 -0.00246 0.00000 0.00001 0.00000 0.00001 -0.00245 D110 -3.14006 -0.00000 -0.00000 0.00000 -0.00000 -3.14006 D111 3.13067 0.00000 0.00002 0.00000 0.00003 3.13070 D112 -0.00693 0.00000 0.00001 0.00000 0.00002 -0.00691 D113 0.00079 0.00000 -0.00000 0.00000 -0.00000 0.00079 D114 -3.13966 0.00000 -0.00000 0.00000 -0.00000 -3.13966 D115 3.14038 -0.00000 -0.00000 -0.00000 -0.00001 3.14038 D116 -0.00006 -0.00000 -0.00000 -0.00000 -0.00001 -0.00007 D117 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D119 3.13655 0.00000 0.00001 0.00000 0.00001 3.13656 D120 -0.00337 0.00000 0.00001 0.00000 0.00001 -0.00337 D121 0.00191 -0.00000 -0.00001 -0.00000 -0.00001 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 -3.14082 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000734 0.000006 NO RMS Displacement 0.000127 0.000004 NO Predicted change in Energy=-1.062142D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735847 2.573448 2 9 0 -3.567688 -1.080870 1.756238 3 9 0 -7.015226 -1.102586 -1.407224 4 8 0 -0.869554 0.254715 -1.276678 5 7 0 -2.101342 2.039929 0.700947 6 7 0 1.542089 -1.029971 0.243600 7 7 0 -1.791970 2.733160 -0.416416 8 7 0 -3.457950 3.759902 0.705394 9 7 0 8.625448 0.997225 -1.659431 10 6 0 -1.554072 -0.222899 -0.148163 11 6 0 -0.890953 -1.577673 0.259588 12 6 0 -1.412752 0.801606 1.002473 13 6 0 -3.035313 -0.462324 -0.472176 14 6 0 -0.803732 -2.531290 -0.935064 15 6 0 0.471242 -1.400554 0.875068 16 6 0 -3.968250 -0.876588 0.479124 17 6 0 -3.517163 -0.278027 -1.770366 18 6 0 2.642922 -0.980808 1.068940 19 6 0 -5.306187 -1.098206 0.197520 20 6 0 -4.851375 -0.488138 -2.104589 21 6 0 -3.097003 2.664248 1.351880 22 6 0 2.394495 -1.331086 2.373630 23 6 0 -5.726318 -0.895001 -1.109008 24 6 0 3.935771 -0.567062 0.504083 25 6 0 -2.635605 3.752574 -0.368824 26 6 0 5.120696 -0.612790 1.253586 27 6 0 3.993128 -0.111606 -0.821232 28 6 0 6.326407 -0.211348 0.702649 29 6 0 5.194539 0.291513 -1.382547 30 6 0 6.371442 0.245438 -0.622761 31 6 0 7.614052 0.659913 -1.195068 32 1 0 -1.539179 -2.019435 1.023217 33 1 0 -0.350869 1.020481 1.141906 34 1 0 -1.825784 0.413262 1.933503 35 1 0 -0.142155 -2.117045 -1.697030 36 1 0 -1.792125 -2.691441 -1.373447 37 1 0 -0.407354 -3.498446 -0.614801 38 1 0 -1.043235 1.214270 -1.337410 39 1 0 -2.808417 0.031726 -2.530110 40 1 0 -5.993339 -1.417635 0.971764 41 1 0 -5.213371 -0.341914 -3.115962 42 1 0 -3.514852 2.294271 2.277929 43 1 0 3.077228 -1.367978 3.210339 44 1 0 -2.648200 4.514083 -1.136389 45 1 0 5.108026 -0.972754 2.277305 46 1 0 3.076857 -0.078754 -1.400184 47 1 0 7.237923 -0.251571 1.289515 48 1 0 5.229401 0.644150 -2.407991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434398 0.000000 3 F 8.741275 4.679048 0.000000 4 O 4.623909 4.273441 6.295125 0.000000 5 N 5.083615 3.605995 6.202100 2.935182 0.000000 6 N 2.562767 5.329211 8.715397 3.126930 4.786235 7 N 5.943784 4.735021 6.555689 2.780933 1.350844 8 N 7.164235 4.954734 6.384447 4.786935 2.190597 9 N 9.356672 12.831907 15.783013 9.531678 11.032798 10 C 3.868428 2.901294 5.673032 1.403648 2.478080 11 C 2.836035 3.106716 6.364801 2.391280 3.840167 12 C 3.680544 2.958991 6.389077 2.405969 1.448626 13 C 5.015995 2.373152 4.138111 2.419067 2.917155 14 C 3.915276 4.121441 6.391150 2.807642 5.025571 15 C 1.752092 4.146278 7.832296 3.027815 4.299468 16 C 5.225326 1.353958 3.590745 3.736925 3.469960 17 C 6.255249 3.617188 3.612232 2.745428 3.672173 18 C 2.539672 6.249326 9.971261 4.400674 5.636338 19 C 6.528650 2.335012 2.344364 4.866967 4.513575 20 C 7.397189 4.111590 2.355019 4.134267 4.671706 21 C 5.965346 3.796178 6.095422 4.204366 1.343439 22 C 1.713749 5.999284 10.143467 5.147187 5.862948 23 C 7.489800 3.592195 1.339145 4.993808 5.003019 24 C 3.981609 7.624552 11.129431 5.190142 6.578897 25 C 7.083993 5.361609 6.620569 4.022207 2.088779 26 C 4.709854 8.715490 12.433842 6.560327 7.713634 27 C 4.973594 8.046662 11.068391 4.897683 6.639931 28 C 6.084227 9.987955 13.536804 7.477754 8.723256 29 C 6.292198 9.408083 12.289121 6.065129 7.786385 30 C 6.770536 10.305583 13.477219 7.270469 8.761305 31 C 8.196133 11.694949 14.736594 8.493669 9.994408 32 H 2.772012 2.352248 6.060920 3.302980 4.110756 33 H 3.292325 3.891145 7.444403 2.589398 2.073132 34 H 3.408508 2.301757 6.355200 3.353324 2.059411 35 H 4.377524 4.973228 6.953577 2.516158 5.183545 36 H 4.786355 3.942270 5.459522 3.088743 5.175382 37 H 3.819817 4.631869 7.073334 3.839001 5.939224 38 H 5.213677 4.605561 6.406042 0.977036 2.440533 39 H 6.463037 4.493011 4.499420 2.319484 3.869440 40 H 6.929755 2.571496 2.608274 5.839984 5.213034 41 H 8.352849 5.195447 2.597131 4.754753 5.470530 42 H 5.868875 3.415630 6.113233 4.877768 2.132973 43 H 2.449019 6.808212 11.101800 6.192217 6.687934 44 H 8.019536 6.365238 7.119779 4.617952 3.129903 45 H 4.442818 8.692020 12.671459 7.061795 7.970957 46 H 4.898031 7.424097 10.143887 3.962401 5.976397 47 H 6.786615 10.847433 14.530963 8.518971 9.634275 48 H 7.114949 9.884598 12.409009 6.215205 8.084150 6 7 8 9 10 6 N 0.000000 7 N 5.070772 0.000000 8 N 6.939491 2.255692 0.000000 9 N 7.609535 10.633962 12.618767 0.000000 10 C 3.223517 2.977724 4.496222 10.363169 0.000000 11 C 2.493978 4.455569 5.939522 10.043636 1.562498 12 C 3.558321 2.426510 3.608685 10.386985 1.547108 13 C 4.667673 3.429305 4.403691 11.811571 1.535052 14 C 3.024249 5.381453 7.022469 10.093788 2.551645 15 C 1.297226 4.886476 6.488270 8.869278 2.556515 16 C 5.517503 4.309115 4.669973 12.910687 2.578576 17 C 5.497045 3.725147 4.736852 12.209897 2.547216 18 C 1.376748 5.972278 7.734800 6.866385 4.435147 19 C 6.848771 5.235074 5.222560 14.210192 3.868336 20 C 6.832566 4.752542 5.280482 13.565738 3.843197 21 C 6.032969 2.198802 1.322378 12.217316 3.600886 22 C 2.313935 6.467529 7.934247 7.778907 4.814426 23 C 7.394424 5.396511 5.486864 14.486431 4.333887 24 C 2.451907 6.674263 8.569145 5.396374 5.539156 25 C 6.379728 1.324081 1.352867 11.664859 4.125868 26 C 3.741729 7.859340 9.644382 4.833332 6.831504 27 C 2.825748 6.459405 8.534502 4.836370 5.588992 28 C 4.875507 8.708069 10.559568 3.510791 7.926283 29 C 4.210827 7.463669 9.552737 3.513663 6.879831 30 C 5.069507 8.536546 10.522946 2.592375 7.953512 31 C 6.464844 9.663224 11.653794 1.162899 9.269836 32 H 3.328822 4.972283 6.097822 10.936932 2.144736 33 H 2.931655 2.727345 4.165204 9.403313 2.158233 34 H 4.035005 3.302301 3.920742 11.066997 2.193595 35 H 2.790063 5.280753 7.162727 9.304351 2.824941 36 H 4.061072 5.508375 6.979712 11.055038 2.766169 37 H 3.260452 6.386660 7.983274 10.143659 3.501702 38 H 3.770956 1.927657 4.060067 9.676478 1.934093 39 H 5.267596 3.577515 4.978924 11.507543 2.704050 40 H 7.580447 6.066930 5.771138 15.048710 4.731672 41 H 7.576036 5.333818 5.874450 13.979545 4.713010 42 H 6.384492 3.228071 2.150390 12.828563 4.008332 43 H 3.357446 7.326784 8.676316 7.751876 5.834354 44 H 7.085155 2.103135 2.148639 11.821041 4.961119 45 H 4.105501 8.282504 9.911856 5.634799 7.129427 46 H 2.441793 5.707901 7.865904 5.657897 4.799359 47 H 5.843147 9.662183 11.438304 3.490129 8.908811 48 H 4.840442 7.591441 9.740182 3.495446 7.202368 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525423 2.530773 0.000000 14 C 1.531073 3.902967 3.078123 0.000000 15 C 1.505245 2.900892 3.871857 2.486101 0.000000 16 C 3.163776 3.101741 1.395334 3.840852 4.487807 17 C 3.564656 3.644556 1.396940 3.624587 4.915869 18 C 3.674176 4.430565 5.906456 4.277785 2.220352 19 C 4.441625 4.406367 2.451470 4.858866 5.824875 20 C 4.739342 4.810551 2.442032 4.682486 6.167748 21 C 4.904452 2.535394 3.620282 6.122321 5.429764 22 C 3.914607 4.574229 6.191621 4.755691 2.439142 23 C 5.071474 5.093494 2.798977 5.190333 6.527013 24 C 4.937446 5.543315 7.039891 5.328435 3.582638 25 C 5.643602 3.476210 4.235070 6.569880 6.144468 26 C 6.169194 6.689508 8.337948 6.600732 4.730884 27 C 5.212655 5.777836 7.045837 5.373796 4.116126 28 C 7.358901 7.810925 9.438486 7.674836 5.977198 29 C 6.574472 7.043069 8.314296 6.644374 5.501768 30 C 7.539539 7.971473 9.434545 7.700056 6.305960 31 C 8.913917 9.291526 10.732706 9.006134 7.716911 32 H 1.094751 2.823948 2.626635 2.153542 2.108733 33 H 2.796530 1.093135 3.465576 4.139319 2.570696 34 H 2.764005 1.090056 2.831414 4.235995 3.112321 35 H 2.163325 4.173758 3.550878 1.090814 2.739581 36 H 2.172417 4.241497 2.706800 1.093046 3.441663 37 H 2.165131 4.702855 4.018027 1.093194 2.718969 38 H 3.220021 2.404555 2.743716 3.774713 3.745130 39 H 3.748233 3.875531 2.128535 3.623808 4.939922 40 H 5.154333 5.089965 3.427462 5.639880 6.465327 41 H 5.621809 5.719602 3.427541 5.384663 7.025942 42 H 5.094163 2.876397 3.923245 6.399964 5.613261 43 H 4.949481 5.453594 7.193350 5.796508 3.499388 44 H 6.492007 4.459097 5.035441 7.285593 6.982822 45 H 6.358055 6.877071 8.610120 6.906318 4.863028 46 H 4.554681 5.167629 6.194107 4.614135 3.703128 47 H 8.300477 8.719275 10.425323 8.649513 6.876038 48 H 7.036420 7.468216 8.560208 6.975071 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371068 0.000000 18 C 6.638249 6.819252 0.000000 19 C 1.385095 2.783141 7.997592 0.000000 20 C 2.757966 1.391393 8.153435 2.424611 0.000000 21 C 3.749439 4.310677 6.805382 4.513214 4.996252 22 C 6.654341 7.295844 1.373546 8.005635 8.559652 23 C 2.369241 2.387136 8.648410 1.387378 1.386450 24 C 7.910119 7.797620 1.470275 9.262282 9.166533 25 C 4.891226 4.357431 7.234287 5.566221 5.089809 26 C 9.125696 9.157999 2.511751 10.491462 10.523073 27 C 8.103065 7.571857 2.480185 9.406832 8.945055 28 C 10.318550 10.149686 3.780780 11.677282 11.528227 29 C 9.422685 8.738909 3.760231 10.709490 10.101960 30 C 10.458601 9.968727 4.274037 11.783261 11.343966 31 C 11.803113 11.185466 5.703493 13.113461 12.551180 32 H 2.739073 3.840446 4.309386 3.964944 4.806109 33 H 4.138067 4.493648 3.601842 5.471368 5.750671 34 H 2.892939 4.130047 4.760276 4.172694 5.125711 35 H 4.573116 3.844223 4.086352 5.594156 4.999620 36 H 3.385444 2.992969 5.344264 4.165929 3.840328 37 H 4.555304 4.623563 4.298565 5.515394 5.570524 38 H 4.028300 2.921424 4.919008 5.086876 4.241308 39 H 3.350483 1.084195 6.610256 3.867243 2.150583 40 H 2.153232 3.866449 8.647847 1.083359 3.410570 41 H 3.841985 2.166064 8.924288 3.399964 1.084112 42 H 3.673638 4.796396 7.078558 4.364159 5.360463 43 H 7.572303 8.335551 2.219034 8.912435 9.585684 44 H 5.780290 4.911348 7.940609 6.351535 5.551001 45 H 9.253189 9.553019 2.745351 10.620597 10.891535 46 H 7.334977 6.607409 2.664314 8.594613 7.969985 47 H 11.252809 11.181925 4.657733 12.619981 12.558943 48 H 9.759347 8.818126 4.628110 10.991956 10.148703 21 22 23 24 25 21 C 0.000000 22 C 6.867548 0.000000 23 C 5.063351 8.846838 0.000000 24 C 7.785886 2.540565 9.801305 0.000000 25 C 2.087621 7.659409 5.630305 7.912281 0.000000 26 C 8.847554 3.033582 11.104918 1.402816 9.047033 27 C 7.918190 3.774905 9.755211 1.402566 7.686134 28 C 9.873764 4.416551 12.207279 2.425098 9.857910 29 C 9.047466 4.958018 10.988529 2.425082 8.620773 30 C 9.970020 5.223016 12.161120 2.804002 9.669094 31 C 11.190666 6.628986 13.430958 4.233478 10.737909 32 H 4.946890 4.215594 4.831446 5.688055 6.037881 33 H 3.207384 3.818904 6.134422 4.615451 3.868676 34 H 2.649759 4.587724 5.116893 6.016626 4.136124 35 H 6.394353 4.860308 5.746481 4.886392 6.514127 36 H 6.149270 5.780912 4.333012 6.391158 6.576172 37 H 7.005772 4.634493 5.942520 5.357952 7.589656 38 H 3.681396 5.662918 5.141251 5.599530 3.149093 39 H 4.699287 7.278339 3.375278 7.419498 4.306475 40 H 5.019464 8.504615 2.161957 9.976443 6.308931 41 H 5.785986 9.433647 2.144035 9.841860 5.563854 42 H 1.081226 6.933451 5.151056 8.175912 3.147225 43 H 7.604857 1.080540 9.817479 2.949980 8.465631 44 H 3.132857 8.480271 6.223645 8.476901 1.081301 45 H 9.022566 2.738783 11.351483 2.164044 9.449579 46 H 7.294825 4.034306 8.845730 2.145323 6.955214 47 H 10.738556 5.079316 13.199942 3.408907 10.782848 48 H 9.356624 5.899334 11.139305 3.408913 8.699357 26 27 28 29 30 26 C 0.000000 27 C 2.414014 0.000000 28 C 1.385073 2.788612 0.000000 29 C 2.787905 1.385990 2.425291 0.000000 30 C 2.412799 2.413141 1.402638 1.401605 0.000000 31 C 3.719207 3.721033 2.453254 2.454569 1.429477 32 H 6.810701 6.135815 8.077090 7.514728 8.391473 33 H 5.711222 4.899575 6.804143 6.136433 6.993154 34 H 7.054689 6.459395 8.268213 7.765046 8.588199 35 H 6.218240 4.678607 7.157683 5.863476 7.011585 36 H 7.681744 6.358431 8.739085 7.596814 8.708192 37 H 6.509778 5.556756 7.608168 6.806940 7.743953 38 H 6.931482 5.233482 7.778550 6.305818 7.511777 39 H 8.809233 7.014401 9.693030 8.088986 9.378351 40 H 11.146702 10.229861 12.381587 11.559956 12.577604 41 H 11.223157 9.490966 12.155875 10.570267 11.864608 42 H 9.169131 8.471293 10.276673 9.657309 10.504786 43 H 2.928302 4.320985 4.264208 5.322736 5.305432 44 H 9.610023 8.099602 10.308022 8.910625 9.991951 45 H 1.085235 3.403749 2.131604 3.873032 3.389778 46 H 3.391897 1.084350 3.872862 2.149880 3.400555 47 H 2.148120 3.873441 1.084846 3.407385 2.157454 48 H 3.872836 2.148800 3.407547 1.084944 2.156449 31 32 33 34 35 31 C 0.000000 32 H 9.791901 0.000000 33 H 8.308515 3.266076 0.000000 34 H 9.947828 2.613193 1.780650 0.000000 35 H 8.253617 3.059567 4.236412 4.734747 0.000000 36 H 9.986970 2.501914 4.709839 4.536103 1.776806 37 H 9.053818 2.480242 4.848701 4.879267 1.774773 38 H 8.676185 4.034274 2.581459 3.457292 3.469717 39 H 10.526387 4.294690 4.527790 4.586391 3.524230 40 H 13.934578 4.494925 6.149051 4.652488 6.469003 41 H 13.009084 5.783300 6.605262 6.127246 5.557130 42 H 11.772227 4.907713 3.594980 2.551426 6.828990 43 H 6.640988 5.149672 4.662081 5.370535 5.916739 44 H 10.962294 6.969984 4.761682 5.188192 7.111009 45 H 4.582918 6.844970 5.921288 7.079333 6.683498 46 H 4.601504 5.562994 4.406796 5.949070 3.821621 47 H 2.673094 8.957331 7.696081 9.110845 8.177102 48 H 2.675442 8.042484 6.624410 8.287189 6.081387 36 37 38 39 40 36 H 0.000000 37 H 1.773244 0.000000 38 H 3.977023 4.810010 0.000000 39 H 3.128315 4.679276 2.436558 0.000000 40 H 4.977227 6.168483 6.063228 4.950505 0.000000 41 H 4.501283 6.270350 4.793223 2.503324 4.298259 42 H 6.415423 7.181921 4.510651 5.360541 4.650506 43 H 6.817130 5.595793 6.657946 8.339829 9.342852 44 H 7.260071 8.336310 3.674927 4.696771 7.128782 45 H 7.993370 6.720329 7.462389 9.316131 11.186718 46 H 5.525743 4.944780 4.318682 5.993780 9.470333 47 H 9.725539 8.521671 8.810618 10.751686 13.286345 48 H 7.842083 7.221470 6.388829 8.062040 11.900571 41 42 43 44 45 41 H 0.000000 42 H 6.239271 0.000000 43 H 10.478975 7.598485 0.000000 44 H 5.837767 4.163678 9.288337 0.000000 45 H 11.662612 9.221035 2.269558 10.095431 0.000000 46 H 8.470008 7.912673 4.787381 7.344387 4.295207 47 H 13.207994 11.094162 4.716705 11.239746 2.456073 48 H 10.513088 10.056973 6.343984 8.868480 4.957934 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.484292 4.302096 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740746 0.0627406 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0376918538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.000000 0.000001 0.000003 Rot= 1.000000 -0.000003 -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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3406 450. 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 3656 232. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 5 cycles NFock= 5 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 0.000002178 -0.000003879 0.000000909 2 9 0.000000199 -0.000000846 -0.000000726 3 9 0.000002268 0.000000377 0.000000425 4 8 0.000000395 0.000001176 0.000000805 5 7 0.000003027 -0.000003777 -0.000001877 6 7 0.000001616 -0.000000999 -0.000004209 7 7 0.000001705 0.000001820 0.000005384 8 7 -0.000000789 0.000002554 0.000002911 9 7 0.000002289 0.000002022 -0.000000892 10 6 -0.000001011 0.000001158 -0.000002354 11 6 -0.000000595 -0.000001605 -0.000000141 12 6 -0.000001713 -0.000000607 0.000003051 13 6 0.000001632 0.000000083 0.000002573 14 6 0.000000810 0.000001137 -0.000000190 15 6 -0.000001598 0.000001806 0.000000538 16 6 -0.000001458 -0.000000056 -0.000001153 17 6 -0.000000656 -0.000000099 -0.000000697 18 6 0.000000176 -0.000001643 -0.000000672 19 6 0.000003152 -0.000000520 0.000001893 20 6 0.000001861 0.000001142 -0.000000170 21 6 -0.000001695 0.000000792 0.000001319 22 6 -0.000001221 0.000001624 -0.000000554 23 6 -0.000004346 -0.000000408 -0.000001553 24 6 -0.000000681 0.000000328 0.000000038 25 6 -0.000003381 -0.000001816 -0.000001340 26 6 -0.000000927 -0.000001327 0.000001515 27 6 0.000000511 0.000000516 -0.000000588 28 6 0.000003174 0.000000466 0.000000354 29 6 -0.000001339 0.000001350 -0.000002012 30 6 0.000000212 0.000000746 0.000000122 31 6 -0.000003444 -0.000000833 0.000001811 32 1 -0.000000437 0.000000058 -0.000001361 33 1 -0.000000125 -0.000001171 -0.000000040 34 1 0.000000947 -0.000000243 0.000000068 35 1 0.000000231 0.000000366 -0.000001159 36 1 0.000000405 0.000000565 -0.000000532 37 1 0.000000175 0.000000525 -0.000000931 38 1 -0.000001159 -0.000000637 -0.000000096 39 1 -0.000000395 0.000000864 -0.000000243 40 1 -0.000000693 -0.000000618 -0.000000764 41 1 -0.000000195 0.000000886 -0.000000152 42 1 0.000001252 -0.000001771 0.000000451 43 1 -0.000000523 -0.000001021 -0.000000255 44 1 0.000000195 0.000000090 0.000001783 45 1 0.000000180 -0.000000093 -0.000001492 46 1 0.000000083 0.000000584 0.000000245 47 1 -0.000000283 -0.000000079 -0.000000582 48 1 -0.000000010 0.000001015 0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005384 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002783 RMS 0.000000733 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= -8.45D-10 DEPred=-1.06D-09 R= 7.96D-01 Trust test= 7.96D-01 RLast= 6.19D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00085 0.00294 0.00342 0.00495 0.00607 Eigenvalues --- 0.00757 0.00962 0.01271 0.01313 0.01492 Eigenvalues --- 0.01793 0.01845 0.01960 0.02042 0.02063 Eigenvalues --- 0.02125 0.02132 0.02145 0.02164 0.02171 Eigenvalues --- 0.02172 0.02182 0.02202 0.02207 0.02230 Eigenvalues --- 0.02236 0.02249 0.02263 0.02269 0.02279 Eigenvalues --- 0.02442 0.02478 0.02508 0.02870 0.03850 Eigenvalues --- 0.04165 0.04869 0.04991 0.05503 0.05619 Eigenvalues --- 0.05698 0.05788 0.06021 0.06054 0.06522 Eigenvalues --- 0.06817 0.08207 0.08305 0.09400 0.12650 Eigenvalues --- 0.14670 0.15686 0.15959 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16011 Eigenvalues --- 0.16071 0.16133 0.16464 0.16879 0.17324 Eigenvalues --- 0.17856 0.18842 0.20638 0.22001 0.22298 Eigenvalues --- 0.22703 0.23071 0.23444 0.24022 0.24213 Eigenvalues --- 0.24446 0.24667 0.24802 0.24989 0.25021 Eigenvalues --- 0.25198 0.25499 0.25834 0.26651 0.26871 Eigenvalues --- 0.27388 0.27726 0.28586 0.29384 0.31443 Eigenvalues --- 0.31757 0.33054 0.33428 0.34432 0.34482 Eigenvalues --- 0.34522 0.34532 0.34787 0.35112 0.35188 Eigenvalues --- 0.35393 0.35403 0.35480 0.35498 0.35529 Eigenvalues --- 0.35613 0.35674 0.35799 0.35923 0.36103 Eigenvalues --- 0.36620 0.41437 0.41607 0.42355 0.42822 Eigenvalues --- 0.43095 0.44257 0.44980 0.45507 0.46277 Eigenvalues --- 0.46638 0.46876 0.47404 0.47508 0.47559 Eigenvalues --- 0.48136 0.48630 0.48972 0.49554 0.52498 Eigenvalues --- 0.53170 0.53914 0.56336 0.57214 0.61185 Eigenvalues --- 0.63541 0.65830 1.27457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.15241014D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.46277321D-04 Quartic linear search produced a step of -0.17940. Iteration 1 RMS(Cart)= 0.00007045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31097 0.00000 0.00000 -0.00001 -0.00000 3.31097 R2 3.23852 -0.00000 -0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53062 -0.00000 -0.00000 -0.00000 -0.00000 2.53062 R5 2.65251 -0.00000 -0.00000 0.00001 0.00000 2.65251 R6 1.84633 -0.00000 -0.00000 0.00000 -0.00000 1.84633 R7 2.55273 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R8 2.73751 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53873 0.00000 0.00000 0.00000 0.00000 2.53873 R10 2.45140 0.00000 -0.00000 0.00001 0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 -0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 -0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95269 0.00000 0.00000 -0.00000 -0.00000 2.95269 R17 2.92361 0.00000 -0.00000 0.00000 0.00000 2.92361 R18 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R19 2.89331 -0.00000 -0.00000 0.00000 -0.00000 2.89331 R20 2.84450 -0.00000 -0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 -0.00000 0.00000 0.00000 2.63680 R25 2.63983 0.00000 0.00000 -0.00000 -0.00000 2.63983 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 -0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 -0.00000 0.00000 0.00000 2.04883 R32 2.59563 0.00000 -0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62176 0.00000 -0.00000 0.00001 0.00000 2.62177 R35 2.04725 0.00000 -0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 0.00000 -0.00000 -0.00000 2.04193 R40 2.65094 0.00000 -0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 -0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 -0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05080 -0.00000 0.00000 -0.00000 -0.00000 2.05080 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 -0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 -0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 -0.00000 -0.00000 0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56125 -0.00000 -0.00000 0.00000 -0.00000 1.56125 A2 1.87283 -0.00000 0.00000 -0.00001 -0.00000 1.87283 A3 2.09669 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 -0.00000 -0.00000 -0.00000 1.90925 A5 2.27666 -0.00000 0.00000 -0.00001 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90507 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 -0.00000 0.00000 -0.00000 1.93258 A12 1.91912 -0.00000 -0.00000 -0.00000 -0.00000 1.91911 A13 1.90643 -0.00000 -0.00000 -0.00000 -0.00000 1.90643 A14 1.92667 0.00000 -0.00000 0.00001 0.00000 1.92668 A15 1.93970 0.00000 -0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 -0.00000 0.00000 0.00000 1.97007 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91854 -0.00000 -0.00000 -0.00000 -0.00000 1.91854 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87352 0.00000 0.00000 -0.00000 0.00000 1.87352 A21 1.94749 -0.00000 0.00000 -0.00000 -0.00000 1.94749 A22 1.89351 0.00000 -0.00000 0.00000 0.00000 1.89351 A23 1.87781 -0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89251 -0.00000 0.00000 -0.00001 -0.00001 1.89250 A25 1.94411 0.00000 -0.00000 0.00001 0.00001 1.94412 A26 1.90759 -0.00000 -0.00000 0.00000 0.00000 1.90759 A27 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 -0.00000 -0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 -0.00000 0.00000 0.00000 2.02876 A30 1.92097 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A33 1.90066 -0.00000 -0.00000 0.00000 0.00000 1.90066 A34 1.89727 -0.00000 -0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 -0.00000 0.00000 0.00000 1.89204 A36 1.98156 0.00000 -0.00000 0.00000 0.00000 1.98156 A37 2.10983 0.00000 -0.00000 0.00000 0.00000 2.10983 A38 2.19151 -0.00000 0.00000 -0.00001 -0.00001 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 -0.00000 0.00000 0.00000 2.04138 A41 2.15885 0.00000 0.00000 -0.00000 -0.00000 2.15884 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05264 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 -0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 0.00000 -0.00000 0.00000 0.00000 1.99952 A46 2.07469 0.00000 -0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 0.00000 -0.00000 0.00000 0.00000 2.04940 A49 2.11129 0.00000 -0.00000 0.00001 0.00001 2.11130 A50 2.12249 -0.00000 0.00000 -0.00001 -0.00001 2.12249 A51 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 -0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 -0.00000 -0.00000 0.00000 0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14407 -0.00000 -0.00000 -0.00000 -0.00000 2.14407 A56 2.21024 0.00000 0.00000 -0.00000 -0.00000 2.21024 A57 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10736 -0.00000 -0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 0.00000 -0.00000 0.00000 0.00000 2.25229 A60 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 0.00000 -0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 -0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 -0.00000 0.00000 0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 -0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00001 -0.00000 2.12247 A68 2.15646 0.00000 -0.00000 0.00000 0.00000 2.15646 A69 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 -0.00000 0.00000 0.00000 2.10012 A71 2.07318 0.00000 0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A73 2.07121 -0.00000 -0.00000 -0.00000 -0.00000 2.07121 A74 2.10298 0.00000 -0.00000 0.00000 0.00000 2.10298 A75 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 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0.00000 0.00000 -0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 -0.00000 0.00001 0.00000 3.13656 D120 -0.00337 0.00000 -0.00000 0.00000 0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000389 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-5.172347D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735871 2.573415 2 9 0 -3.567674 -1.080814 1.756243 3 9 0 -7.015224 -1.102582 -1.407205 4 8 0 -0.869559 0.254756 -1.276693 5 7 0 -2.101352 2.039930 0.700981 6 7 0 1.542101 -1.029978 0.243575 7 7 0 -1.792035 2.733179 -0.416386 8 7 0 -3.458033 3.759851 0.705468 9 7 0 8.625490 0.997155 -1.659407 10 6 0 -1.554068 -0.222874 -0.148176 11 6 0 -0.890946 -1.577653 0.259553 12 6 0 -1.412734 0.801616 1.002473 13 6 0 -3.035310 -0.462299 -0.472181 14 6 0 -0.803709 -2.531251 -0.935113 15 6 0 0.471246 -1.400544 0.875044 16 6 0 -3.968244 -0.876548 0.479130 17 6 0 -3.517164 -0.278023 -1.770372 18 6 0 2.642926 -0.980811 1.068924 19 6 0 -5.306179 -1.098172 0.197533 20 6 0 -4.851378 -0.488139 -2.104588 21 6 0 -3.097016 2.664215 1.351945 22 6 0 2.394487 -1.331074 2.373617 23 6 0 -5.726316 -0.894987 -1.108998 24 6 0 3.935782 -0.567070 0.504079 25 6 0 -2.635732 3.752542 -0.368784 26 6 0 5.120684 -0.612708 1.253626 27 6 0 3.993170 -0.111716 -0.821272 28 6 0 6.326403 -0.211282 0.702695 29 6 0 5.194590 0.291387 -1.382580 30 6 0 6.371468 0.245399 -0.622751 31 6 0 7.614087 0.659856 -1.195049 32 1 0 -1.539177 -2.019428 1.023169 33 1 0 -0.350849 1.020502 1.141873 34 1 0 -1.825730 0.413257 1.933512 35 1 0 -0.142118 -2.116999 -1.697064 36 1 0 -1.792097 -2.691390 -1.373514 37 1 0 -0.407343 -3.498413 -0.614856 38 1 0 -1.043290 1.214301 -1.337439 39 1 0 -2.808422 0.031717 -2.530126 40 1 0 -5.993333 -1.417591 0.971780 41 1 0 -5.213375 -0.341932 -3.115963 42 1 0 -3.514814 2.294224 2.278011 43 1 0 3.077213 -1.367969 3.210332 44 1 0 -2.648379 4.514047 -1.136352 45 1 0 5.107989 -0.972582 2.277375 46 1 0 3.076918 -0.078931 -1.400254 47 1 0 7.237901 -0.251433 1.289595 48 1 0 5.229475 0.643944 -2.408050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434388 0.000000 3 F 8.741251 4.679047 0.000000 4 O 4.623923 4.273438 6.295125 0.000000 5 N 5.083615 3.605928 6.202093 2.935192 0.000000 6 N 2.562768 5.329217 8.715398 3.126957 4.786262 7 N 5.943812 4.734950 6.555645 2.780948 1.350844 8 N 7.164235 4.954613 6.384375 4.786946 2.190600 9 N 9.356669 12.831908 15.783043 9.531714 11.032858 10 C 3.868431 2.901290 5.673029 1.403650 2.478078 11 C 2.836035 3.106736 6.364790 2.391282 3.840163 12 C 3.680543 2.958966 6.389085 2.405970 1.448625 13 C 5.015988 2.373151 4.138109 2.419067 2.917145 14 C 3.915270 4.121489 6.391156 2.807641 5.025572 15 C 1.752089 4.146277 7.832284 3.027828 4.299467 16 C 5.225315 1.353957 3.590743 3.736926 3.469920 17 C 6.255238 3.617187 3.612231 2.745430 3.672195 18 C 2.539672 6.249316 9.971254 4.400692 5.636349 19 C 6.528631 2.335011 2.344363 4.866966 4.513542 20 C 7.397173 4.111590 2.355019 4.134270 4.671722 21 C 5.965326 3.796079 6.095410 4.204378 1.343440 22 C 1.713748 5.999262 10.143446 5.147195 5.862931 23 C 7.489781 3.592196 1.339144 4.993808 5.003011 24 C 3.981609 7.624546 11.129435 5.190168 6.578922 25 C 7.084017 5.361491 6.620461 4.022210 2.088779 26 C 4.709848 8.715463 12.433835 6.560336 7.713605 27 C 4.973598 8.046683 11.068418 4.897739 6.640033 28 C 6.084223 9.987934 13.536806 7.477770 8.723246 29 C 6.292201 9.408103 12.289154 6.065183 7.786488 30 C 6.770534 10.305581 13.477238 7.270502 8.761353 31 C 8.196130 11.694949 14.736619 8.493704 9.994463 32 H 2.772015 2.352274 6.060892 3.302979 4.110747 33 H 3.292357 3.891137 7.444406 2.589380 2.073133 34 H 3.408471 2.301747 6.355234 3.353326 2.059409 35 H 4.377511 4.973273 6.953607 2.516169 5.183558 36 H 4.786352 3.942335 5.459533 3.088725 5.175379 37 H 3.819806 4.631910 7.073324 3.839003 5.939220 38 H 5.213724 4.605534 6.405998 0.977036 2.440557 39 H 6.463029 4.493011 4.499419 2.319489 3.869485 40 H 6.929741 2.571502 2.608268 5.839986 5.212993 41 H 8.352832 5.195448 2.597134 4.754755 5.470559 42 H 5.868826 3.415541 6.113263 4.877779 2.132971 43 H 2.449016 6.808183 11.101773 6.192223 6.687911 44 H 8.019571 6.365114 7.119636 4.617950 3.129902 45 H 4.442809 8.691974 12.671437 7.061787 7.970875 46 H 4.898038 7.424139 10.143926 3.962485 5.976558 47 H 6.786609 10.847400 14.530959 8.518977 9.634234 48 H 7.114954 9.884633 12.409057 6.215276 8.084299 6 7 8 9 10 6 N 0.000000 7 N 5.070834 0.000000 8 N 6.939535 2.255695 0.000000 9 N 7.609534 10.634082 12.618901 0.000000 10 C 3.223530 2.977720 4.496208 10.363190 0.000000 11 C 2.493977 4.455572 5.939506 10.043634 1.562498 12 C 3.558330 2.426513 3.608686 10.387000 1.547110 13 C 4.667682 3.429274 4.403646 11.811595 1.535051 14 C 3.024227 5.381457 7.022457 10.093763 2.551648 15 C 1.297229 4.886501 6.488271 8.869278 2.556518 16 C 5.517511 4.309056 4.669876 12.910703 2.578575 17 C 5.497052 3.725142 4.736845 12.209932 2.547215 18 C 1.376748 5.972331 7.734835 6.866383 4.435150 19 C 6.848774 5.235012 5.222454 14.210209 3.868333 20 C 6.832571 4.752525 5.280458 13.565775 3.843197 21 C 6.032988 2.198801 1.322379 12.217384 3.600879 22 C 2.313936 6.467552 7.934244 7.778903 4.814420 23 C 7.394428 5.396468 5.486794 14.486459 4.333886 24 C 2.451909 6.674338 8.569207 5.396372 5.539166 25 C 6.379794 1.324082 1.352867 11.665033 4.125845 26 C 3.741734 7.859362 9.644383 4.833331 6.831495 27 C 2.825747 6.459563 8.534659 4.836368 5.589031 28 C 4.875511 8.708113 10.559597 3.510790 7.926282 29 C 4.210826 7.463832 9.552908 3.513662 6.879869 30 C 5.069507 8.536651 10.523052 2.592375 7.953529 31 C 6.464843 9.663338 11.653916 1.162900 9.269855 32 H 3.328822 4.972276 6.097787 10.936930 2.144733 33 H 2.931667 2.727352 4.165222 9.403318 2.158228 34 H 4.034984 3.302301 3.920739 11.066978 2.193601 35 H 2.790033 5.280775 7.162738 9.304318 2.824954 36 H 4.061051 5.508360 6.979685 11.055009 2.766166 37 H 3.260430 6.386665 7.983254 10.143633 3.501702 38 H 3.771026 1.927680 4.060084 9.676576 1.934092 39 H 5.267605 3.577546 4.978960 11.507587 2.704053 40 H 7.580455 6.066861 5.771012 15.048725 4.731672 41 H 7.576039 5.333816 5.874452 13.979589 4.713010 42 H 6.384485 3.228068 2.150390 12.828587 4.008328 43 H 3.357448 7.326804 8.676308 7.751874 5.834345 44 H 7.085234 2.103133 2.148639 11.821262 4.961092 45 H 4.105508 8.282472 9.911788 5.634797 7.129402 46 H 2.441787 5.708122 7.866123 5.657895 4.799422 47 H 5.843152 9.662195 11.438296 3.490127 8.908800 48 H 4.840440 7.591656 9.740414 3.495446 7.202421 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525421 2.530778 0.000000 14 C 1.531073 3.902967 3.078135 0.000000 15 C 1.505245 2.900883 3.871854 2.486097 0.000000 16 C 3.163784 3.101734 1.395336 3.840886 4.487805 17 C 3.564640 3.644573 1.396940 3.624573 4.915861 18 C 3.674173 4.430557 5.906456 4.277771 2.220351 19 C 4.441625 4.406363 2.451469 4.858893 5.824868 20 C 4.739327 4.810568 2.442032 4.682477 6.167740 21 C 4.904437 2.535391 3.620266 6.122316 5.429750 22 C 3.914606 4.574203 6.191610 4.755689 2.439140 23 C 5.071466 5.093502 2.798976 5.190342 6.527004 24 C 4.937446 5.543313 7.039900 5.328420 3.582639 25 C 5.643586 3.476210 4.235001 6.569862 6.144486 26 C 6.169197 6.689464 8.337941 6.600744 4.730886 27 C 5.212652 5.777891 7.045872 5.373747 4.116128 28 C 7.358904 7.810894 9.438486 7.674841 5.977200 29 C 6.574470 7.043119 8.314332 6.644328 5.501770 30 C 7.539538 7.971482 9.434564 7.700034 6.305961 31 C 8.913916 9.291538 10.732727 9.006110 7.716910 32 H 1.094751 2.823952 2.626621 2.153542 2.108734 33 H 2.796535 1.093135 3.465574 4.139312 2.570701 34 H 2.763997 1.090056 2.831438 4.235996 3.112286 35 H 2.163327 4.173760 3.550906 1.090814 2.739573 36 H 2.172415 4.241499 2.706811 1.093046 3.441659 37 H 2.165128 4.702851 4.018029 1.093194 2.718966 38 H 3.220031 2.404576 2.743684 3.774708 3.745172 39 H 3.748212 3.875557 2.128536 3.623774 4.939916 40 H 5.154342 5.089962 3.427464 5.639918 6.465325 41 H 5.621789 5.719624 3.427542 5.384643 7.025932 42 H 5.094143 2.876390 3.923251 6.399959 5.613226 43 H 4.949480 5.453564 7.193336 5.796507 3.499385 44 H 6.491990 4.459096 5.035361 7.285570 6.982847 45 H 6.358061 6.876989 8.610097 6.906353 4.863031 46 H 4.554675 5.167730 6.194160 4.614054 3.703129 47 H 8.300482 8.719222 10.425315 8.649531 6.876040 48 H 7.036416 7.468298 8.560259 6.975007 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371069 0.000000 18 C 6.638245 6.819254 0.000000 19 C 1.385093 2.783141 7.997585 0.000000 20 C 2.757968 1.391393 8.153434 2.424613 0.000000 21 C 3.749379 4.310702 6.805383 4.513161 4.996272 22 C 6.654324 7.295833 1.373546 8.005613 8.559639 23 C 2.369242 2.387135 8.648406 1.387380 1.386449 24 C 7.910122 7.797633 1.470275 9.262283 9.166545 25 C 4.891117 4.357388 7.234352 5.566097 5.089743 26 C 9.125681 9.158001 2.511752 10.491448 10.523076 27 C 8.103094 7.571893 2.480187 9.406857 8.945089 28 C 10.318543 10.149696 3.780781 11.677275 11.528238 29 C 9.422715 8.738950 3.760232 10.709518 10.102001 30 C 10.458612 9.968754 4.274036 11.783272 11.343994 31 C 11.803127 11.185497 5.703490 13.113475 12.551213 32 H 2.739073 3.840417 4.309386 3.964933 4.806078 33 H 4.138064 4.493650 3.601842 5.471367 5.750675 34 H 2.892955 4.130081 4.760233 4.172717 5.125749 35 H 4.573159 3.844235 4.086329 5.594197 4.999639 36 H 3.385492 2.992940 5.344250 4.165970 3.840310 37 H 4.555326 4.623539 4.298555 5.515408 5.570502 38 H 4.028267 2.921389 4.919073 5.086836 4.241268 39 H 3.350486 1.084195 6.610262 3.867242 2.150582 40 H 2.153234 3.866449 8.647842 1.083359 3.410569 41 H 3.841987 2.166064 8.924288 3.399967 1.084112 42 H 3.673604 4.796444 7.078524 4.364141 5.360515 43 H 7.572280 8.335538 2.219037 8.912407 9.585667 44 H 5.780168 4.911283 7.940693 6.351390 5.550906 45 H 9.253157 9.553007 2.745352 10.620566 10.891523 46 H 7.335025 6.607461 2.664315 8.594655 7.970032 47 H 11.252791 11.181929 4.657734 12.619965 12.558948 48 H 9.759393 8.818183 4.628112 10.991999 10.148758 21 22 23 24 25 21 C 0.000000 22 C 6.867514 0.000000 23 C 5.063336 8.846820 0.000000 24 C 7.785905 2.540564 9.801311 0.000000 25 C 2.087618 7.659440 5.630200 7.912378 0.000000 26 C 8.847512 3.033575 11.104912 1.402817 9.047077 27 C 7.918295 3.774909 9.755240 1.402567 7.686324 28 C 9.873745 4.416546 12.207282 2.425099 9.857983 29 C 9.047577 4.958021 10.988563 2.425082 8.620980 30 C 9.970069 5.223013 12.161139 2.804000 9.669240 31 C 11.190726 6.628982 13.430982 4.233474 10.738072 32 H 4.946864 4.215597 4.831422 5.688056 6.037848 33 H 3.207390 3.818897 6.134425 4.615450 3.868697 34 H 2.649754 4.587659 5.116927 6.016589 4.136121 35 H 6.394363 4.860297 5.746512 4.886367 6.514135 36 H 6.149263 5.780911 4.333026 6.391141 6.576128 37 H 7.005756 4.634499 5.942514 5.357940 7.589638 38 H 3.681417 5.662966 5.141208 5.599609 3.149101 39 H 4.699340 7.278335 3.375277 7.419517 4.306479 40 H 5.019394 8.504596 2.161955 9.976445 6.308794 41 H 5.786026 9.433635 2.144036 9.841874 5.563808 42 H 1.081225 6.933381 5.151082 8.175893 3.147221 43 H 7.604814 1.080540 9.817456 2.949981 8.465662 44 H 3.132854 8.480320 6.223512 8.477024 1.081300 45 H 9.022462 2.738772 11.351463 2.164045 9.449559 46 H 7.294991 4.034312 8.845773 2.145323 6.955464 47 H 10.738501 5.079310 13.199937 3.408908 10.782888 48 H 9.356790 5.899339 11.139354 3.408914 8.699625 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385073 2.788614 0.000000 29 C 2.787908 1.385990 2.425294 0.000000 30 C 2.412799 2.413140 1.402639 1.401606 0.000000 31 C 3.719205 3.721031 2.453252 2.454568 1.429475 32 H 6.810706 6.135812 8.077094 7.514726 8.391472 33 H 5.711176 4.899629 6.804107 6.136478 6.993156 34 H 7.054609 6.459414 8.268146 7.765063 8.588173 35 H 6.218243 4.678545 7.157679 5.863418 7.011553 36 H 7.681752 6.358381 8.739086 7.596764 8.708167 37 H 6.509808 5.556693 7.608187 6.806881 7.743931 38 H 6.931533 5.233610 7.778612 6.305945 7.511870 39 H 8.809243 7.014443 9.693050 8.089035 9.378386 40 H 11.146687 10.229887 12.381579 11.559984 12.577614 41 H 11.223164 9.491001 12.155893 10.570310 11.864640 42 H 9.169048 8.471360 10.276611 9.657380 10.504794 43 H 2.928292 4.320993 4.264201 5.322742 5.305431 44 H 9.610096 8.099823 10.308130 8.910872 9.992136 45 H 1.085235 3.403752 2.131602 3.873034 3.389778 46 H 3.391898 1.084349 3.872863 2.149879 3.400554 47 H 2.148121 3.873443 1.084846 3.407388 2.157456 48 H 3.872839 2.148799 3.407551 1.084944 2.156451 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308518 3.266098 0.000000 34 H 9.947805 2.613196 1.780649 0.000000 35 H 8.253584 3.059569 4.236396 4.734746 0.000000 36 H 9.986941 2.501917 4.709831 4.536119 1.776806 37 H 9.053793 2.480236 4.848699 4.879258 1.774773 38 H 8.676281 4.034276 2.581477 3.457312 3.469726 39 H 10.526427 4.294658 4.527796 4.586427 3.524223 40 H 13.934590 4.494925 6.149053 4.652510 6.469051 41 H 13.009123 5.783264 6.605268 6.127287 5.557139 42 H 11.772244 4.907685 3.594976 2.551416 6.828997 43 H 6.640985 5.149673 4.662073 5.370464 5.916728 44 H 10.962501 6.969947 4.761702 5.188188 7.111014 45 H 4.582915 6.844979 5.921205 7.079212 6.683523 46 H 4.601502 5.562988 4.406898 5.949134 3.821519 47 H 2.673092 8.957337 7.696023 9.110754 8.177111 48 H 2.675443 8.042479 6.624483 8.287237 6.081309 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.976988 4.810012 0.000000 39 H 3.128255 4.679236 2.436534 0.000000 40 H 4.977283 6.168510 6.063191 4.950505 0.000000 41 H 4.501248 6.270316 4.793185 2.503322 4.298258 42 H 6.415430 7.181901 4.510671 5.360607 4.650470 43 H 6.817130 5.595801 6.657994 8.339824 9.342825 44 H 7.260013 8.336289 3.674925 4.696754 7.128623 45 H 7.993402 6.720395 7.462411 9.316128 11.186687 46 H 5.525664 4.944672 4.318854 5.993837 9.470375 47 H 9.725554 8.521711 8.810664 10.751700 13.286327 48 H 7.842015 7.221384 6.388982 8.062104 11.900614 41 42 43 44 45 41 H 0.000000 42 H 6.239342 0.000000 43 H 10.478961 7.598401 0.000000 44 H 5.837688 4.163676 9.288389 0.000000 45 H 11.662606 9.220887 2.269536 10.095439 0.000000 46 H 8.470053 7.912802 4.787392 7.344666 4.295209 47 H 13.208006 11.094063 4.716695 11.239820 2.456072 48 H 10.513145 10.057097 6.343993 8.868794 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484292 4.302099 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740777 0.0627402 0.0596697 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380441783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000001 -0.000003 0.000005 Rot= 1.000000 -0.000002 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1307 825. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000001261 -0.000000024 0.000001939 2 9 0.000000199 -0.000001007 -0.000000024 3 9 0.000001643 0.000000466 0.000000116 4 8 -0.000000417 0.000000824 0.000001643 5 7 0.000003569 -0.000001157 0.000000073 6 7 -0.000000229 0.000000996 -0.000001876 7 7 -0.000002670 -0.000000867 0.000001816 8 7 -0.000001097 -0.000000188 0.000001554 9 7 0.000001277 0.000001654 -0.000000357 10 6 -0.000000552 0.000001492 -0.000002651 11 6 0.000000266 -0.000001612 -0.000000497 12 6 -0.000000584 -0.000000189 0.000002107 13 6 0.000001137 -0.000000301 0.000003197 14 6 0.000000142 0.000001398 -0.000000069 15 6 -0.000000302 -0.000001534 -0.000002330 16 6 -0.000000203 0.000000102 -0.000002457 17 6 -0.000000726 0.000000148 -0.000000743 18 6 0.000001384 -0.000000295 0.000000108 19 6 0.000001165 -0.000000403 0.000000248 20 6 0.000001767 0.000000998 -0.000000333 21 6 -0.000002449 0.000000182 0.000001354 22 6 -0.000000761 -0.000001290 -0.000001489 23 6 -0.000003276 -0.000000775 0.000000250 24 6 -0.000000801 0.000000316 -0.000000340 25 6 0.000001489 0.000001393 0.000000704 26 6 -0.000001308 -0.000001005 0.000000482 27 6 0.000000337 0.000000230 0.000000775 28 6 0.000002363 0.000000806 -0.000000825 29 6 -0.000000820 0.000001116 -0.000001315 30 6 -0.000000082 0.000000338 0.000000949 31 6 -0.000001523 -0.000000062 0.000000685 32 1 -0.000000527 -0.000000166 -0.000001049 33 1 0.000000092 -0.000000958 0.000000152 34 1 0.000000754 -0.000000527 0.000000076 35 1 0.000000131 0.000000416 -0.000000913 36 1 0.000000085 0.000000392 -0.000000840 37 1 0.000000352 0.000000223 -0.000001085 38 1 -0.000000631 -0.000000615 0.000000670 39 1 -0.000000295 0.000000894 -0.000000157 40 1 -0.000000215 -0.000000544 -0.000000633 41 1 -0.000000152 0.000000882 -0.000000001 42 1 0.000000727 -0.000001992 0.000000859 43 1 -0.000000320 -0.000001225 -0.000000494 44 1 -0.000000129 0.000000244 0.000001755 45 1 0.000000156 -0.000000367 -0.000001102 46 1 -0.000000194 0.000000594 0.000000104 47 1 -0.000000180 -0.000000056 -0.000000602 48 1 0.000000149 0.000001055 0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003569 RMS 0.000001105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001978 RMS 0.000000491 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= -4.76D-10 DEPred=-5.17D-10 R= 9.20D-01 Trust test= 9.20D-01 RLast= 2.72D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00097 0.00295 0.00348 0.00491 0.00530 Eigenvalues --- 0.00757 0.00962 0.01257 0.01331 0.01494 Eigenvalues --- 0.01791 0.01845 0.01948 0.02041 0.02063 Eigenvalues --- 0.02125 0.02132 0.02149 0.02162 0.02171 Eigenvalues --- 0.02172 0.02182 0.02202 0.02207 0.02228 Eigenvalues --- 0.02232 0.02247 0.02262 0.02267 0.02280 Eigenvalues --- 0.02471 0.02475 0.02508 0.02870 0.03875 Eigenvalues --- 0.04852 0.04933 0.05258 0.05578 0.05618 Eigenvalues --- 0.05703 0.05779 0.06021 0.06198 0.06511 Eigenvalues --- 0.06904 0.08165 0.08313 0.09408 0.12586 Eigenvalues --- 0.14734 0.15737 0.15958 0.15995 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16024 0.16145 0.16318 0.16841 0.17272 Eigenvalues --- 0.17807 0.18831 0.20242 0.22003 0.22347 Eigenvalues --- 0.22707 0.23362 0.23382 0.24076 0.24108 Eigenvalues --- 0.24396 0.24660 0.24738 0.25002 0.25025 Eigenvalues --- 0.25119 0.25567 0.25827 0.26590 0.26715 Eigenvalues --- 0.27616 0.27834 0.28777 0.29383 0.31143 Eigenvalues --- 0.31958 0.32908 0.33463 0.34433 0.34486 Eigenvalues --- 0.34499 0.34590 0.34801 0.34987 0.35183 Eigenvalues --- 0.35394 0.35403 0.35481 0.35487 0.35533 Eigenvalues --- 0.35565 0.35616 0.35844 0.35888 0.36128 Eigenvalues --- 0.36315 0.41293 0.41599 0.42338 0.42892 Eigenvalues --- 0.43042 0.44378 0.45217 0.45475 0.46469 Eigenvalues --- 0.46619 0.47051 0.47415 0.47474 0.47525 Eigenvalues --- 0.48066 0.48641 0.49385 0.50140 0.52062 Eigenvalues --- 0.53188 0.54202 0.56429 0.57155 0.60889 Eigenvalues --- 0.63320 0.64931 1.26561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.86943441D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.73401202D-04 Quartic linear search produced a step of -0.10626. Iteration 1 RMS(Cart)= 0.00005711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31097 0.00000 0.00000 0.00000 0.00000 3.31097 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 0.00000 2.55861 R4 2.53062 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 -0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53873 0.00000 -0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 -0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 -0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 -0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 -0.00000 0.00000 0.00000 2.19756 R16 2.95269 0.00000 0.00000 0.00000 0.00000 2.95269 R17 2.92361 0.00000 -0.00000 0.00000 0.00000 2.92362 R18 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89331 -0.00000 0.00000 -0.00000 -0.00000 2.89331 R20 2.84450 -0.00000 -0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 -0.00000 -0.00000 -0.00000 2.63680 R25 2.63983 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 -0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 -0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 -0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 -0.00000 -0.00000 -0.00000 2.59563 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 -0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 -0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 0.00000 -0.00000 -0.00000 2.04193 R40 2.65094 0.00000 -0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 -0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05080 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 -0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 -0.00000 0.00000 0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56125 -0.00000 0.00000 -0.00000 -0.00000 1.56125 A2 1.87283 -0.00000 0.00000 -0.00001 -0.00001 1.87282 A3 2.09670 0.00000 -0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95889 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 -0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90643 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92668 0.00000 -0.00000 0.00001 0.00001 1.92669 A15 1.93971 0.00000 -0.00000 0.00000 0.00000 1.93971 A16 1.97007 -0.00000 -0.00000 -0.00000 -0.00000 1.97006 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91854 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 -0.00000 0.00000 0.00000 1.90357 A20 1.87352 0.00000 -0.00000 0.00001 0.00001 1.87352 A21 1.94749 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89351 0.00000 -0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89250 -0.00000 0.00000 -0.00001 -0.00001 1.89249 A25 1.94412 0.00000 -0.00000 0.00001 0.00000 1.94412 A26 1.90759 -0.00000 -0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 -0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 -0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 -0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 0.00000 1.93123 A32 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 -0.00000 0.00000 0.00000 1.90066 A34 1.89727 -0.00000 -0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 0.00000 -0.00000 0.00000 0.00000 1.89204 A36 1.98156 0.00000 -0.00000 0.00000 0.00000 1.98156 A37 2.10983 0.00000 -0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 -0.00000 -0.00000 -0.00000 -0.00000 2.04138 A41 2.15884 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 -0.00000 0.00000 0.00000 2.13419 A43 2.05265 0.00000 -0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 0.00000 -0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 -0.00000 0.00000 0.00000 2.07469 A47 2.20897 0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.04940 0.00000 -0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 -0.00000 0.00000 0.00000 2.11130 A50 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 -0.00000 0.00000 0.00000 1.92886 A55 2.14407 -0.00000 0.00000 -0.00001 -0.00001 2.14406 A56 2.21024 0.00000 0.00000 0.00001 0.00001 2.21024 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 -0.00000 -0.00000 0.00000 0.00000 2.25229 A60 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 0.00000 -0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 -0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 -0.00000 -0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 -0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 0.00000 -0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 -0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 -0.00000 0.00000 0.00000 2.10899 A73 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10298 0.00000 -0.00000 0.00000 0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 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-0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 -0.00000 -0.00000 -0.00001 3.13656 D120 -0.00336 0.00000 -0.00000 -0.00000 -0.00000 -0.00337 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.732824D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741266 -1.735790 2.573452 2 9 0 -3.567706 -1.080778 1.756243 3 9 0 -7.015192 -1.102622 -1.407273 4 8 0 -0.869545 0.254771 -1.276662 5 7 0 -2.101371 2.039939 0.700998 6 7 0 1.542104 -1.029977 0.243584 7 7 0 -1.792061 2.733191 -0.416368 8 7 0 -3.458087 3.759834 0.705469 9 7 0 8.625494 0.997109 -1.659444 10 6 0 -1.554066 -0.222861 -0.148155 11 6 0 -0.890944 -1.577638 0.259583 12 6 0 -1.412742 0.801632 1.002495 13 6 0 -3.035302 -0.462293 -0.472179 14 6 0 -0.803705 -2.531244 -0.935075 15 6 0 0.471249 -1.400522 0.875068 16 6 0 -3.968253 -0.876533 0.479119 17 6 0 -3.517131 -0.278043 -1.770384 18 6 0 2.642931 -0.980794 1.068930 19 6 0 -5.306180 -1.098172 0.197499 20 6 0 -4.851337 -0.488174 -2.104623 21 6 0 -3.097057 2.664202 1.351949 22 6 0 2.394493 -1.331014 2.373634 23 6 0 -5.726293 -0.895012 -1.109044 24 6 0 3.935787 -0.567071 0.504073 25 6 0 -2.635772 3.752543 -0.368772 26 6 0 5.120708 -0.612802 1.253584 27 6 0 3.993156 -0.111643 -0.821253 28 6 0 6.326428 -0.211386 0.702646 29 6 0 5.194574 0.291450 -1.382570 30 6 0 6.371472 0.245373 -0.622774 31 6 0 7.614089 0.659818 -1.195081 32 1 0 -1.539178 -2.019405 1.023201 33 1 0 -0.350858 1.020524 1.141891 34 1 0 -1.825731 0.413273 1.933535 35 1 0 -0.142115 -2.116998 -1.697030 36 1 0 -1.792092 -2.691392 -1.373472 37 1 0 -0.407333 -3.498400 -0.614807 38 1 0 -1.043303 1.214310 -1.337421 39 1 0 -2.808378 0.031689 -2.530130 40 1 0 -5.993349 -1.417583 0.971736 41 1 0 -5.213315 -0.341986 -3.116009 42 1 0 -3.514855 2.294199 2.278010 43 1 0 3.077218 -1.367875 3.210351 44 1 0 -2.648423 4.514048 -1.136340 45 1 0 5.108027 -0.972747 2.277309 46 1 0 3.076888 -0.078793 -1.400207 47 1 0 7.237942 -0.251609 1.289515 48 1 0 5.229446 0.644065 -2.408021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434424 0.000000 3 F 8.741266 4.679046 0.000000 4 O 4.623898 4.273439 6.295121 0.000000 5 N 5.083581 3.605906 6.202108 2.935193 0.000000 6 N 2.562772 5.329247 8.715384 3.126944 4.786284 7 N 5.943783 4.734925 6.555643 2.780954 1.350843 8 N 7.164204 4.954561 6.384368 4.786947 2.190603 9 N 9.356665 12.831939 15.783013 9.531703 11.032896 10 C 3.868418 2.901293 5.673029 1.403649 2.478077 11 C 2.836039 3.106754 6.364783 2.391282 3.840161 12 C 3.680512 2.958965 6.389101 2.405966 1.448625 13 C 5.015988 2.373150 4.138110 2.419065 2.917145 14 C 3.915284 4.121498 6.391128 2.807650 5.025573 15 C 1.752091 4.146308 7.832281 3.027816 4.299470 16 C 5.225335 1.353957 3.590742 3.736924 3.469912 17 C 6.255229 3.617187 3.612231 2.745426 3.672213 18 C 2.539672 6.249353 9.971247 4.400672 5.636364 19 C 6.528653 2.335010 2.344363 4.866963 4.513541 20 C 7.397171 4.111590 2.355019 4.134265 4.671742 21 C 5.965294 3.796030 6.095412 4.204374 1.343441 22 C 1.713747 5.999301 10.143451 5.147167 5.862919 23 C 7.489794 3.592196 1.339142 4.993806 5.003025 24 C 3.981608 7.624582 11.129421 5.190151 6.578948 25 C 7.083987 5.361454 6.620456 4.022217 2.088781 26 C 4.709847 8.715515 12.433831 6.560333 7.713676 27 C 4.973596 8.046698 11.068387 4.897706 6.640015 28 C 6.084222 9.987983 13.536798 7.477767 8.723317 29 C 6.292198 9.408119 12.289118 6.065155 7.786480 30 C 6.770530 10.305613 13.477214 7.270487 8.761386 31 C 8.196126 11.694980 14.736591 8.493691 9.994499 32 H 2.772029 2.352296 6.060893 3.302977 4.110735 33 H 3.292320 3.891145 7.444416 2.589366 2.073134 34 H 3.408437 2.301760 6.355269 3.353324 2.059410 35 H 4.377523 4.973281 6.953568 2.516178 5.183565 36 H 4.786365 3.942334 5.459497 3.088744 5.175381 37 H 3.819827 4.631925 7.073299 3.839009 5.939217 38 H 5.213704 4.605518 6.405974 0.977035 2.440558 39 H 6.463011 4.493012 4.499417 2.319487 3.869512 40 H 6.929776 2.571503 2.608265 5.839985 5.212989 41 H 8.352825 5.195447 2.597134 4.754750 5.470585 42 H 5.868787 3.415480 6.113269 4.877768 2.132968 43 H 2.449014 6.808221 11.101782 6.192189 6.687887 44 H 8.019540 6.365077 7.119625 4.617958 3.129904 45 H 4.442807 8.692039 12.671443 7.061790 7.970975 46 H 4.898034 7.424136 10.143883 3.962432 5.976492 47 H 6.786610 10.847460 14.530957 8.518981 9.634329 48 H 7.114952 9.884638 12.409012 6.215241 8.084265 6 7 8 9 10 6 N 0.000000 7 N 5.070860 0.000000 8 N 6.939563 2.255695 0.000000 9 N 7.609534 10.634127 12.618970 0.000000 10 C 3.223533 2.977721 4.496202 10.363193 0.000000 11 C 2.493975 4.455577 5.939499 10.043633 1.562499 12 C 3.558349 2.426515 3.608687 10.387026 1.547111 13 C 4.667678 3.429268 4.403630 11.811587 1.535050 14 C 3.024211 5.381466 7.022449 10.093749 2.551650 15 C 1.297230 4.886508 6.488276 8.869278 2.556516 16 C 5.517522 4.309039 4.669840 12.910710 2.578576 17 C 5.497029 3.725152 4.736855 12.209900 2.547213 18 C 1.376748 5.972349 7.734862 6.866381 4.435149 19 C 6.848778 5.234998 5.222423 14.210206 3.868333 20 C 6.832547 4.752532 5.280467 13.565736 3.843195 21 C 6.033013 2.198799 1.322379 12.217442 3.600870 22 C 2.313937 6.467542 7.934243 7.778897 4.814410 23 C 7.394418 5.396466 5.486785 14.486437 4.333887 24 C 2.451909 6.674368 8.569251 5.396370 5.539168 25 C 6.379822 1.324082 1.352868 11.665091 4.125845 26 C 3.741730 7.859439 9.644486 4.833329 6.831511 27 C 2.825751 6.459547 8.534650 4.836367 5.589016 28 C 4.875509 8.708191 10.559704 3.510788 7.926297 29 C 4.210829 7.463827 9.552913 3.513663 6.879858 30 C 5.069506 8.536692 10.523112 2.592375 7.953531 31 C 6.464842 9.663381 11.653982 1.162900 9.269858 32 H 3.328824 4.972271 6.097768 10.936932 2.144730 33 H 2.931692 2.727355 4.165232 9.403346 2.158225 34 H 4.034999 3.302302 3.920741 11.066999 2.193605 35 H 2.790016 5.280791 7.162739 9.304302 2.824956 36 H 4.061038 5.508370 6.979674 11.054995 2.766171 37 H 3.260407 6.386672 7.983245 10.143611 3.501702 38 H 3.771038 1.927687 4.060084 9.676596 1.934087 39 H 5.267572 3.577570 4.978986 11.507543 2.704052 40 H 7.580468 6.066842 5.770970 15.048734 4.731675 41 H 7.576006 5.333831 5.874474 13.979534 4.713008 42 H 6.384502 3.228065 2.150394 12.828642 4.008311 43 H 3.357448 7.326780 8.676292 7.751866 5.834331 44 H 7.085261 2.103133 2.148641 11.821323 4.961092 45 H 4.105499 8.282577 9.911928 5.634796 7.129425 46 H 2.441795 5.708052 7.866056 5.657896 4.799389 47 H 5.843150 9.662299 11.438436 3.490123 8.908823 48 H 4.840446 7.591620 9.740384 3.495446 7.202402 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525419 2.530784 0.000000 14 C 1.531072 3.902968 3.078126 0.000000 15 C 1.505245 2.900886 3.871853 2.486093 0.000000 16 C 3.163791 3.101740 1.395335 3.840882 4.487819 17 C 3.564628 3.644586 1.396941 3.624547 4.915847 18 C 3.674172 4.430569 5.906453 4.277759 2.220350 19 C 4.441627 4.406374 2.451469 4.858878 5.824878 20 C 4.739315 4.810583 2.442033 4.682446 6.167727 21 C 4.904427 2.535391 3.620252 6.122304 5.429752 22 C 3.914605 4.574193 6.191607 4.755689 2.439139 23 C 5.071461 5.093517 2.798978 5.190318 6.527004 24 C 4.937444 5.543333 7.039896 5.328405 3.582639 25 C 5.643588 3.476212 4.234992 6.569867 6.144493 26 C 6.169190 6.689517 8.337950 6.600705 4.730882 27 C 5.212655 5.777877 7.045851 5.373759 4.116131 28 C 7.358900 7.810946 9.438493 7.674807 5.977198 29 C 6.574472 7.043113 8.314312 6.644336 5.501772 30 C 7.539536 7.971506 9.434556 7.700019 6.305959 31 C 8.913913 9.291563 10.732719 9.006095 7.716909 32 H 1.094750 2.823944 2.626623 2.153542 2.108738 33 H 2.796535 1.093134 3.465575 4.139313 2.570704 34 H 2.763995 1.090055 2.831455 4.235993 3.112286 35 H 2.163328 4.173766 3.550893 1.090814 2.739570 36 H 2.172414 4.241502 2.706803 1.093046 3.441655 37 H 2.165125 4.702849 4.018023 1.093194 2.718958 38 H 3.220032 2.404578 2.743665 3.774713 3.745173 39 H 3.748197 3.875571 2.128538 3.623747 4.939894 40 H 5.154349 5.089972 3.427464 5.639909 6.465343 41 H 5.621774 5.719640 3.427543 5.384606 7.025913 42 H 5.094122 2.876382 3.923233 6.399933 5.613219 43 H 4.949479 5.453543 7.193331 5.796511 3.499384 44 H 6.491993 4.459098 5.035351 7.285577 6.982854 45 H 6.358047 6.877064 8.610113 6.906294 4.863022 46 H 4.554682 5.167679 6.194124 4.614094 3.703134 47 H 8.300476 8.719291 10.425329 8.649486 6.876038 48 H 7.036423 7.468273 8.560232 6.975032 6.131839 16 17 18 19 20 16 C 0.000000 17 C 2.371068 0.000000 18 C 6.638260 6.819232 0.000000 19 C 1.385093 2.783140 7.997595 0.000000 20 C 2.757967 1.391393 8.153414 2.424612 0.000000 21 C 3.749350 4.310711 6.805407 4.513141 4.996284 22 C 6.654343 7.295817 1.373546 8.005632 8.559627 23 C 2.369243 2.387136 8.648401 1.387380 1.386450 24 C 7.910135 7.797608 1.470275 9.262290 9.166519 25 C 4.891091 4.357400 7.234374 5.566074 5.089753 26 C 9.125708 9.157986 2.511751 10.491467 10.523058 27 C 8.103089 7.571853 2.480186 9.406845 8.945047 28 C 10.318568 10.149679 3.780781 11.677291 11.528218 29 C 9.422710 8.738909 3.760231 10.709505 10.101955 30 C 10.458620 9.968723 4.274034 11.783272 11.343958 31 C 11.803134 11.185465 5.703488 13.113473 12.551175 32 H 2.739085 3.840411 4.309389 3.964941 4.806074 33 H 4.138072 4.493652 3.601857 5.471377 5.750681 34 H 2.892978 4.130106 4.760242 4.172746 5.125780 35 H 4.573150 3.844199 4.086316 5.594176 4.999597 36 H 3.385480 2.992917 5.344240 4.165946 3.840277 37 H 4.555327 4.623516 4.298537 5.515399 5.570474 38 H 4.028246 2.921369 4.919078 5.086813 4.241246 39 H 3.350486 1.084195 6.610229 3.867242 2.150580 40 H 2.153235 3.866449 8.647864 1.083359 3.410568 41 H 3.841987 2.166064 8.924258 3.399967 1.084112 42 H 3.673571 4.796450 7.078544 4.364121 5.360527 43 H 7.572298 8.335520 2.219037 8.912428 9.585656 44 H 5.780141 4.911294 7.940714 6.351363 5.550912 45 H 9.253194 9.552999 2.745350 10.620595 10.891513 46 H 7.335003 6.607407 2.664313 8.594628 7.969978 47 H 11.252825 11.181918 4.657735 12.619990 12.558933 48 H 9.759378 8.818134 4.628111 10.991976 10.148704 21 22 23 24 25 21 C 0.000000 22 C 6.867512 0.000000 23 C 5.063336 8.846825 0.000000 24 C 7.785944 2.540562 9.801301 0.000000 25 C 2.087618 7.659433 5.630195 7.912416 0.000000 26 C 8.847604 3.033576 11.104913 1.402817 9.047168 27 C 7.918286 3.774903 9.755213 1.402567 7.686310 28 C 9.873838 4.416547 12.207279 2.425099 9.858078 29 C 9.047580 4.958015 10.988533 2.425082 8.620978 30 C 9.970121 5.223008 12.161121 2.803999 9.669291 31 C 11.190781 6.628976 13.430961 4.233472 10.738128 32 H 4.946841 4.215604 4.831425 5.688059 6.037838 33 H 3.207399 3.818884 6.134435 4.615474 3.868703 34 H 2.649754 4.587648 5.116960 6.016605 4.136123 35 H 6.394359 4.860295 5.746479 4.886350 6.514147 36 H 6.149247 5.780911 4.332995 6.391128 6.576132 37 H 7.005742 4.634499 5.942494 5.357918 7.589641 38 H 3.681413 5.662954 5.141186 5.599622 3.149106 39 H 4.699362 7.278305 3.375276 7.419479 4.306509 40 H 5.019366 8.504629 2.161954 9.976464 6.308763 41 H 5.786048 9.433615 2.144036 9.841835 5.563830 42 H 1.081225 6.933376 5.151084 8.175927 3.147223 43 H 7.604800 1.080540 9.817463 2.949978 8.465640 44 H 3.132855 8.480311 6.223501 8.477060 1.081300 45 H 9.022589 2.738777 11.351473 2.164044 9.449684 46 H 7.294929 4.034303 8.845733 2.145322 6.955392 47 H 10.738625 5.079313 13.199941 3.408909 10.783013 48 H 9.356761 5.899332 11.139315 3.408914 8.699588 26 27 28 29 30 26 C 0.000000 27 C 2.414018 0.000000 28 C 1.385074 2.788615 0.000000 29 C 2.787909 1.385989 2.425297 0.000000 30 C 2.412799 2.413139 1.402639 1.401607 0.000000 31 C 3.719204 3.721030 2.453250 2.454568 1.429475 32 H 6.810704 6.135819 8.077094 7.514732 8.391474 33 H 5.711240 4.899612 6.804168 6.136471 6.993184 34 H 7.054657 6.459400 8.268192 7.765055 8.588192 35 H 6.218202 4.678558 7.157644 5.863425 7.011536 36 H 7.681716 6.358391 8.739054 7.596771 8.708152 37 H 6.509747 5.556712 7.608133 6.806893 7.743907 38 H 6.931571 5.233594 7.778652 6.305935 7.511887 39 H 8.809215 7.014390 9.693019 8.088981 9.378342 40 H 11.146720 10.229886 12.381609 11.559981 12.577626 41 H 11.223133 9.490946 12.155857 10.570250 11.864589 42 H 9.169135 8.471348 10.276701 9.657381 10.504841 43 H 2.928297 4.320983 4.264203 5.322733 5.305425 44 H 9.610188 8.099807 10.308227 8.910868 9.992188 45 H 1.085234 3.403751 2.131604 3.873035 3.389777 46 H 3.391898 1.084349 3.872865 2.149880 3.400554 47 H 2.148123 3.873444 1.084846 3.407390 2.157456 48 H 3.872840 2.148800 3.407552 1.084943 2.156451 31 32 33 34 35 31 C 0.000000 32 H 9.791901 0.000000 33 H 8.308546 3.266093 0.000000 34 H 9.947826 2.613186 1.780648 0.000000 35 H 8.253567 3.059570 4.236402 4.734748 0.000000 36 H 9.986926 2.501914 4.709833 4.536118 1.776806 37 H 9.053769 2.480236 4.848697 4.879251 1.774773 38 H 8.676299 4.034270 2.581477 3.457313 3.469736 39 H 10.526383 4.294650 4.527797 4.586449 3.524183 40 H 13.934600 4.494939 6.149067 4.652540 6.469036 41 H 13.009069 5.783258 6.605273 6.127318 5.557088 42 H 11.772296 4.907649 3.594981 2.551408 6.828981 43 H 6.640977 5.149682 4.662047 5.370443 5.916729 44 H 10.962559 6.969939 4.761707 5.188190 7.111029 45 H 4.582915 6.844970 5.921295 7.079282 6.683463 46 H 4.601502 5.562998 4.406837 5.949088 3.821566 47 H 2.673089 8.957335 7.696103 9.110818 8.177064 48 H 2.675443 8.042489 6.624454 8.287213 6.081336 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.976995 4.810017 0.000000 39 H 3.128236 4.679210 2.436521 0.000000 40 H 4.977263 6.168508 6.063169 4.950504 0.000000 41 H 4.501212 6.270280 4.793164 2.503319 4.298257 42 H 6.415399 7.181872 4.510662 5.360623 4.650442 43 H 6.817133 5.595808 6.657973 8.339793 9.342861 44 H 7.260021 8.336295 3.674931 4.696785 7.128588 45 H 7.993346 6.720302 7.462463 9.316106 11.186731 46 H 5.525699 4.944731 4.318800 5.993771 9.470358 47 H 9.725510 8.521639 8.810717 10.751674 13.286366 48 H 7.842038 7.221421 6.388955 8.062043 11.900600 41 42 43 44 45 41 H 0.000000 42 H 6.239365 0.000000 43 H 10.478941 7.598386 0.000000 44 H 5.837708 4.163679 9.288364 0.000000 45 H 11.662583 9.221010 2.269556 10.095565 0.000000 46 H 8.469989 7.912740 4.787378 7.344590 4.295207 47 H 13.207975 11.094183 4.716703 11.239950 2.456076 48 H 10.513078 10.057068 6.343981 8.868752 4.957937 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.484294 4.302100 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740777 0.0627400 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0384734073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000001 0.000006 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3274 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1624 763. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000780 -0.000000753 0.000000536 2 9 0.000000399 -0.000000840 -0.000000103 3 9 0.000000568 0.000000304 -0.000000121 4 8 -0.000000371 0.000000961 0.000000993 5 7 0.000000597 0.000000145 -0.000000060 6 7 -0.000000665 -0.000000386 -0.000000546 7 7 -0.000000399 -0.000000357 0.000001400 8 7 -0.000000616 -0.000000915 0.000002318 9 7 0.000000201 0.000001186 0.000000098 10 6 -0.000000278 0.000000551 -0.000001465 11 6 0.000000425 -0.000000885 -0.000000565 12 6 -0.000000437 -0.000000356 0.000000808 13 6 0.000000354 -0.000000233 0.000001928 14 6 -0.000000031 0.000000828 -0.000000429 15 6 -0.000000075 -0.000000065 -0.000001900 16 6 0.000000600 -0.000000086 -0.000001452 17 6 -0.000000506 0.000000377 -0.000000446 18 6 0.000001041 0.000000270 0.000000136 19 6 -0.000000020 -0.000000370 -0.000000403 20 6 0.000001038 0.000000745 -0.000000212 21 6 -0.000001195 0.000000206 0.000001540 22 6 -0.000000309 -0.000001015 -0.000001063 23 6 -0.000001334 -0.000000331 0.000000331 24 6 -0.000000160 -0.000000048 -0.000000251 25 6 0.000000895 -0.000000501 0.000000883 26 6 -0.000000750 -0.000000395 -0.000000274 27 6 0.000000213 0.000000224 0.000000539 28 6 0.000000778 0.000000453 -0.000000792 29 6 -0.000000230 0.000000890 -0.000000469 30 6 -0.000000211 0.000000362 0.000000571 31 6 -0.000000135 0.000000662 0.000000002 32 1 -0.000000327 -0.000000495 -0.000000649 33 1 0.000000080 -0.000000622 0.000000233 34 1 0.000000193 -0.000000667 0.000000329 35 1 0.000000034 0.000000501 -0.000000712 36 1 0.000000049 0.000000311 -0.000000965 37 1 0.000000299 0.000000167 -0.000001271 38 1 -0.000000049 0.000000221 0.000000250 39 1 -0.000000277 0.000000825 0.000000079 40 1 0.000000036 -0.000000595 -0.000000398 41 1 -0.000000085 0.000000869 0.000000148 42 1 0.000000232 -0.000001449 0.000000931 43 1 0.000000003 -0.000001171 -0.000000517 44 1 -0.000000283 0.000000317 0.000001752 45 1 0.000000123 -0.000000477 -0.000000631 46 1 -0.000000234 0.000000614 -0.000000048 47 1 -0.000000047 -0.000000043 -0.000000425 48 1 0.000000088 0.000001070 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001132 RMS 0.000000248 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= -1.98D-10 DEPred=-1.73D-10 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.37D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00164 0.00300 0.00348 0.00351 0.00505 Eigenvalues --- 0.00772 0.00966 0.01255 0.01343 0.01487 Eigenvalues --- 0.01792 0.01846 0.01959 0.02042 0.02062 Eigenvalues --- 0.02125 0.02132 0.02149 0.02161 0.02170 Eigenvalues --- 0.02174 0.02182 0.02202 0.02207 0.02225 Eigenvalues --- 0.02231 0.02244 0.02261 0.02267 0.02281 Eigenvalues --- 0.02470 0.02498 0.02506 0.02879 0.03883 Eigenvalues --- 0.04803 0.04872 0.05440 0.05605 0.05650 Eigenvalues --- 0.05705 0.05778 0.06057 0.06257 0.06508 Eigenvalues --- 0.06892 0.08151 0.08318 0.09396 0.12367 Eigenvalues --- 0.14713 0.15098 0.15811 0.15962 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16023 0.16103 0.16183 0.17167 0.17457 Eigenvalues --- 0.17745 0.18772 0.19534 0.21988 0.22328 Eigenvalues --- 0.22663 0.22980 0.23405 0.23947 0.24116 Eigenvalues --- 0.24366 0.24592 0.24788 0.24987 0.25042 Eigenvalues --- 0.25080 0.25704 0.25828 0.26548 0.27020 Eigenvalues --- 0.27490 0.28326 0.28604 0.29493 0.30671 Eigenvalues --- 0.31844 0.32817 0.33378 0.34442 0.34486 Eigenvalues --- 0.34507 0.34610 0.34802 0.35006 0.35198 Eigenvalues --- 0.35394 0.35397 0.35416 0.35485 0.35519 Eigenvalues --- 0.35563 0.35619 0.35779 0.35891 0.36014 Eigenvalues --- 0.36375 0.41314 0.41618 0.42367 0.42681 Eigenvalues --- 0.42905 0.44323 0.44955 0.45434 0.46314 Eigenvalues --- 0.46630 0.47267 0.47436 0.47523 0.47976 Eigenvalues --- 0.48184 0.48770 0.49547 0.50043 0.51844 Eigenvalues --- 0.53280 0.54075 0.55631 0.56510 0.61392 Eigenvalues --- 0.64630 0.65182 1.26318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.61624733D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64149128D-03 Quartic linear search produced a step of 0.00727. Iteration 1 RMS(Cart)= 0.00009399 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 3.31097 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 -0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 -0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 -0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 -0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95269 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 -0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 -0.00000 -0.00000 -0.00000 2.90082 R19 2.89331 -0.00000 -0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 -0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 -0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 -0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 -0.00000 -0.00000 -0.00000 2.05990 R24 2.63680 -0.00000 -0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 -0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 -0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 -0.00000 -0.00000 -0.00000 2.61744 R30 2.62935 -0.00000 -0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 -0.00000 -0.00000 -0.00000 2.59563 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 -0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 -0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 -0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 -0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 -0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 -0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 -0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 -0.00000 -0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 -0.00000 -0.00000 -0.00000 2.70132 A1 1.56125 -0.00000 -0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 -0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.90925 0.00000 -0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 -0.00000 -0.00000 -0.00000 2.27664 A6 1.95889 0.00000 -0.00000 -0.00000 -0.00000 1.95889 A7 1.79205 -0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 -0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87327 A10 1.90506 -0.00000 -0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 0.00000 -0.00000 0.00000 0.00000 1.93258 A12 1.91911 -0.00000 -0.00000 -0.00001 -0.00001 1.91911 A13 1.90642 -0.00000 -0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00001 0.00001 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 -0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 -0.00000 -0.00001 -0.00001 1.85522 A18 1.91853 -0.00000 -0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87352 0.00000 0.00000 0.00001 0.00001 1.87353 A21 1.94748 -0.00000 -0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 -0.00000 -0.00001 -0.00001 1.89249 A25 1.94412 0.00000 0.00000 0.00001 0.00001 1.94413 A26 1.90759 -0.00000 -0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 0.00000 -0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 -0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 -0.00000 -0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 -0.00000 -0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10984 A38 2.19150 0.00000 -0.00000 -0.00000 -0.00000 2.19149 A39 2.08296 -0.00000 -0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 -0.00000 0.00000 0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13420 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 -0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20896 0.00000 -0.00000 0.00000 0.00000 2.20896 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 -0.00000 -0.00001 -0.00001 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 -0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 -0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 -0.00000 -0.00001 -0.00001 2.14405 A56 2.21024 0.00000 0.00000 0.00001 0.00001 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 -0.00000 -0.00001 -0.00001 2.10735 A59 2.25229 0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 -0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 0.00000 -0.00000 0.00000 0.00000 2.12740 A64 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 0.00000 -0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 -0.00000 -0.00000 -0.00000 2.12246 A68 2.15646 -0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 -0.00000 0.00000 0.00000 2.10985 A70 2.10012 -0.00000 -0.00000 0.00000 0.00000 2.10012 A71 2.07318 -0.00000 0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A73 2.07121 -0.00000 -0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10076 A77 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 -0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 -0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 0.00000 -0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 -0.00000 -0.00000 -0.00000 0.00646 D2 3.12352 0.00000 0.00000 0.00001 0.00001 3.12353 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13223 0.00000 -0.00000 0.00001 0.00001 3.13224 D5 -2.78679 -0.00000 -0.00000 -0.00004 -0.00004 -2.78683 D6 -0.70750 -0.00000 -0.00000 -0.00005 -0.00005 -0.70755 D7 1.41695 0.00000 -0.00000 -0.00004 -0.00004 1.41691 D8 3.10925 -0.00000 -0.00000 -0.00002 -0.00002 3.10923 D9 0.00073 0.00000 0.00000 0.00001 0.00001 0.00074 D10 -0.99324 0.00000 0.00000 0.00001 0.00001 -0.99323 D11 1.09058 -0.00000 -0.00000 -0.00000 -0.00000 1.09057 D12 -3.13075 -0.00000 -0.00000 -0.00000 -0.00000 -3.13075 D13 2.10736 0.00000 -0.00000 -0.00002 -0.00002 2.10733 D14 -2.09201 -0.00000 -0.00000 -0.00003 -0.00003 -2.09205 D15 -0.03015 -0.00000 -0.00000 -0.00003 -0.00003 -0.03019 D16 -0.00591 -0.00000 -0.00000 -0.00001 -0.00001 -0.00591 D17 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D18 -3.10991 0.00000 0.00000 0.00002 0.00002 -3.10989 D19 0.03818 0.00000 0.00000 0.00003 0.00003 0.03821 D20 -0.00641 -0.00000 0.00000 -0.00000 -0.00000 -0.00641 D21 -3.12213 -0.00000 -0.00000 -0.00001 -0.00001 -3.12214 D22 0.00282 0.00000 -0.00000 0.00000 0.00000 0.00282 D23 -3.13358 0.00000 0.00000 -0.00000 -0.00000 -3.13358 D24 0.00469 -0.00000 -0.00000 -0.00001 -0.00001 0.00469 D25 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D26 0.00813 -0.00000 0.00000 0.00000 0.00000 0.00813 D27 -3.14027 0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13885 D30 -0.90412 -0.00000 -0.00000 -0.00001 -0.00001 -0.90413 D31 1.26066 -0.00000 -0.00000 -0.00001 -0.00001 1.26065 D32 -2.97320 -0.00000 -0.00000 -0.00001 -0.00001 -2.97321 D33 -2.97436 0.00000 -0.00000 -0.00001 -0.00001 -2.97437 D34 -0.80958 0.00000 -0.00000 -0.00001 -0.00001 -0.80959 D35 1.23974 0.00000 -0.00000 -0.00001 -0.00001 1.23973 D36 1.19205 0.00000 -0.00000 -0.00001 -0.00001 1.19204 D37 -2.92636 0.00000 -0.00000 -0.00001 -0.00001 -2.92637 D38 -0.87704 0.00000 -0.00000 -0.00001 -0.00001 -0.87704 D39 1.16462 -0.00000 0.00000 0.00002 0.00002 1.16464 D40 -0.91980 -0.00000 0.00000 0.00002 0.00002 -0.91977 D41 -3.01956 -0.00000 0.00000 0.00003 0.00003 -3.01953 D42 -3.06799 0.00000 0.00000 0.00002 0.00002 -3.06797 D43 1.13078 0.00000 0.00000 0.00002 0.00002 1.13080 D44 -0.96898 0.00000 0.00000 0.00003 0.00003 -0.96896 D45 -0.96339 -0.00000 0.00000 0.00002 0.00002 -0.96337 D46 -3.04781 -0.00000 0.00000 0.00002 0.00002 -3.04779 D47 1.13561 -0.00000 0.00000 0.00002 0.00002 1.13563 D48 -3.08662 0.00000 0.00000 0.00001 0.00001 -3.08661 D49 0.06278 0.00000 0.00000 0.00003 0.00003 0.06280 D50 1.13724 -0.00000 0.00000 0.00001 0.00001 1.13725 D51 -1.99655 -0.00000 0.00000 0.00002 0.00002 -1.99652 D52 -0.97493 0.00000 0.00000 0.00002 0.00002 -0.97491 D53 2.17447 0.00000 0.00000 0.00003 0.00003 2.17450 D54 1.12487 0.00000 -0.00000 -0.00000 -0.00000 1.12487 D55 -0.97668 -0.00000 -0.00000 -0.00000 -0.00000 -0.97668 D56 -3.06750 -0.00000 -0.00000 -0.00000 -0.00000 -3.06750 D57 -1.06890 0.00000 0.00000 -0.00000 -0.00000 -1.06890 D58 3.11273 0.00000 -0.00000 -0.00000 -0.00000 3.11273 D59 1.02192 0.00000 -0.00000 -0.00000 -0.00000 1.02192 D60 -3.11858 -0.00000 -0.00000 -0.00001 -0.00001 -3.11859 D61 1.06305 -0.00000 -0.00000 -0.00001 -0.00001 1.06304 D62 -1.02776 -0.00000 -0.00000 -0.00001 -0.00001 -1.02777 D63 1.93916 -0.00000 -0.00000 -0.00004 -0.00004 1.93913 D64 -1.23007 -0.00000 -0.00000 -0.00002 -0.00002 -1.23010 D65 -2.16764 -0.00000 -0.00000 -0.00003 -0.00003 -2.16768 D66 0.94631 -0.00000 -0.00000 -0.00002 -0.00002 0.94628 D67 -0.09935 -0.00000 -0.00000 -0.00003 -0.00003 -0.09938 D68 3.01460 -0.00000 -0.00000 -0.00002 -0.00002 3.01458 D69 0.00180 0.00000 0.00000 0.00001 0.00001 0.00181 D70 -3.13923 0.00000 0.00000 0.00001 0.00001 -3.13922 D71 3.13590 -0.00000 -0.00000 -0.00000 -0.00000 3.13589 D72 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D73 3.13852 -0.00000 -0.00000 -0.00001 -0.00001 3.13851 D74 0.00585 -0.00000 -0.00000 -0.00001 -0.00001 0.00584 D75 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D76 -3.12846 -0.00000 0.00000 0.00000 0.00000 -3.12846 D77 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D79 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D80 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D81 -0.00052 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D82 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D83 3.13193 0.00000 -0.00000 -0.00000 -0.00000 3.13193 D84 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D85 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13418 -0.00000 0.00000 -0.00002 -0.00002 -3.13419 D87 3.13803 -0.00000 -0.00000 0.00000 0.00000 3.13803 D88 0.00175 -0.00000 0.00000 -0.00001 -0.00001 0.00174 D89 -3.03670 -0.00000 0.00000 -0.00012 -0.00012 -3.03681 D90 0.10572 -0.00000 0.00000 -0.00012 -0.00012 0.10560 D91 0.11078 -0.00000 0.00000 -0.00012 -0.00012 0.11066 D92 -3.02999 -0.00000 0.00000 -0.00012 -0.00012 -3.03011 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00265 -0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D100 3.13821 0.00000 -0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 0.00000 0.00000 -0.00001 -0.00001 -3.13571 D102 0.01446 -0.00000 0.00000 -0.00002 -0.00002 0.01444 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12795 -0.00000 0.00000 -0.00002 -0.00002 -3.12797 D105 3.13657 0.00000 -0.00000 0.00001 0.00001 3.13658 D106 -0.00306 -0.00000 -0.00000 0.00001 0.00001 -0.00305 D107 -0.00423 0.00000 -0.00000 0.00001 0.00001 -0.00422 D108 3.13933 -0.00000 -0.00000 0.00001 0.00001 3.13933 D109 -0.00245 -0.00000 -0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 -0.00000 -0.00000 0.00001 0.00001 3.13071 D112 -0.00691 0.00000 -0.00000 0.00001 0.00001 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 -0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 0.00000 -0.00000 0.00001 0.00001 3.13656 D120 -0.00337 0.00000 -0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000607 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-1.140198D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735747 2.573450 2 9 0 -3.567719 -1.080764 1.756223 3 9 0 -7.015164 -1.102633 -1.407336 4 8 0 -0.869535 0.254831 -1.276636 5 7 0 -2.101396 2.039937 0.701065 6 7 0 1.542112 -1.029975 0.243569 7 7 0 -1.792115 2.733219 -0.416289 8 7 0 -3.458174 3.759786 0.705572 9 7 0 8.625526 0.996999 -1.659483 10 6 0 -1.554063 -0.222830 -0.148147 11 6 0 -0.890940 -1.577614 0.259570 12 6 0 -1.412745 0.801636 1.002528 13 6 0 -3.035292 -0.462266 -0.472187 14 6 0 -0.803696 -2.531204 -0.935098 15 6 0 0.471254 -1.400505 0.875057 16 6 0 -3.968252 -0.876518 0.479096 17 6 0 -3.517107 -0.278020 -1.770399 18 6 0 2.642936 -0.980781 1.068920 19 6 0 -5.306172 -1.098170 0.197458 20 6 0 -4.851305 -0.488162 -2.104656 21 6 0 -3.097107 2.664153 1.352028 22 6 0 2.394491 -1.330980 2.373629 23 6 0 -5.726273 -0.895012 -1.109090 24 6 0 3.935797 -0.567074 0.504062 25 6 0 -2.635858 3.752543 -0.368671 26 6 0 5.120693 -0.612666 1.253622 27 6 0 3.993196 -0.111808 -0.821318 28 6 0 6.326420 -0.211275 0.702676 29 6 0 5.194619 0.291257 -1.382645 30 6 0 6.371492 0.245316 -0.622801 31 6 0 7.614116 0.659731 -1.195115 32 1 0 -1.539179 -2.019387 1.023180 33 1 0 -0.350861 1.020538 1.141913 34 1 0 -1.825714 0.413252 1.933567 35 1 0 -0.142106 -2.116950 -1.697048 36 1 0 -1.792082 -2.691352 -1.373497 37 1 0 -0.407321 -3.498362 -0.614838 38 1 0 -1.043330 1.214363 -1.337392 39 1 0 -2.808349 0.031720 -2.530137 40 1 0 -5.993352 -1.417587 0.971683 41 1 0 -5.213271 -0.341976 -3.116047 42 1 0 -3.514885 2.294111 2.278082 43 1 0 3.077211 -1.367845 3.210349 44 1 0 -2.648533 4.514062 -1.136225 45 1 0 5.107989 -0.972470 2.277395 46 1 0 3.076946 -0.079062 -1.400305 47 1 0 7.237913 -0.251387 1.289582 48 1 0 5.229516 0.643744 -2.408138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434433 0.000000 3 F 8.741262 4.679045 0.000000 4 O 4.623877 4.273435 6.295121 0.000000 5 N 5.083535 3.605862 6.202114 2.935198 0.000000 6 N 2.562775 5.329265 8.715373 3.126946 4.786315 7 N 5.943753 4.734875 6.555621 2.780963 1.350842 8 N 7.164156 4.954472 6.384330 4.786952 2.190605 9 N 9.356666 12.831967 15.783004 9.531714 11.032985 10 C 3.868402 2.901291 5.673027 1.403647 2.478074 11 C 2.836042 3.106763 6.364771 2.391285 3.840156 12 C 3.680470 2.958953 6.389115 2.405964 1.448623 13 C 5.015978 2.373148 4.138110 2.419064 2.917139 14 C 3.915298 4.121506 6.391100 2.807664 5.025574 15 C 1.752093 4.146322 7.832273 3.027811 4.299470 16 C 5.225336 1.353957 3.590741 3.736923 3.469890 17 C 6.255215 3.617185 3.612230 2.745427 3.672234 18 C 2.539673 6.249369 9.971238 4.400662 5.636377 19 C 6.528654 2.335010 2.344363 4.866962 4.513527 20 C 7.397160 4.111589 2.355019 4.134265 4.671762 21 C 5.965239 3.795952 6.095403 4.204376 1.343443 22 C 1.713745 5.999312 10.143443 5.147144 5.862896 23 C 7.489791 3.592198 1.339140 4.993808 5.003031 24 C 3.981608 7.624601 11.129412 5.190148 6.578983 25 C 7.083950 5.361380 6.620413 4.022224 2.088780 26 C 4.709846 8.715516 12.433816 6.560304 7.713636 27 C 4.973599 8.046740 11.068385 4.897744 6.640159 28 C 6.084223 9.987990 13.536784 7.477746 8.723304 29 C 6.292201 9.408161 12.289114 6.065190 7.786627 30 C 6.770531 10.305637 13.477203 7.270492 8.761456 31 C 8.196126 11.695005 14.736580 8.493699 9.994580 32 H 2.772041 2.352305 6.060879 3.302976 4.110713 33 H 3.292285 3.891146 7.444425 2.589345 2.073136 34 H 3.408375 2.301764 6.355307 3.353323 2.059409 35 H 4.377535 4.973288 6.953538 2.516197 5.183578 36 H 4.786378 3.942338 5.459465 3.088765 5.175382 37 H 3.819849 4.631935 7.073270 3.839021 5.939213 38 H 5.213694 4.605497 6.405948 0.977034 2.440571 39 H 6.462994 4.493011 4.499415 2.319492 3.869546 40 H 6.929787 2.571508 2.608261 5.839985 5.212968 41 H 8.352811 5.195446 2.597135 4.754750 5.470614 42 H 5.868714 3.415393 6.113275 4.877762 2.132965 43 H 2.449008 6.808230 11.101774 6.192166 6.687859 44 H 8.019509 6.365001 7.119566 4.617964 3.129902 45 H 4.442806 8.692022 12.671425 7.061742 7.970862 46 H 4.898035 7.424194 10.143887 3.962511 5.976717 47 H 6.786611 10.847456 14.530940 8.518947 9.634273 48 H 7.114956 9.884694 12.409014 6.215302 8.084477 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939605 2.255697 0.000000 9 N 7.609533 10.634248 12.619124 0.000000 10 C 3.223542 2.977716 4.496188 10.363211 0.000000 11 C 2.493974 4.455578 5.939483 10.043631 1.562500 12 C 3.558370 2.426515 3.608686 10.387076 1.547112 13 C 4.667679 3.429247 4.403597 11.811596 1.535048 14 C 3.024196 5.381476 7.022437 10.093720 2.551653 15 C 1.297231 4.886521 6.488277 8.869277 2.556516 16 C 5.517529 4.309001 4.669774 12.910726 2.578575 17 C 5.497017 3.725153 4.736854 12.209894 2.547212 18 C 1.376749 5.972379 7.734891 6.866380 4.435149 19 C 6.848779 5.234962 5.222357 14.210214 3.868331 20 C 6.832532 4.752528 5.280461 13.565724 3.843193 21 C 6.033043 2.198799 1.322379 12.217558 3.600858 22 C 2.313938 6.467536 7.934230 7.778899 4.814398 23 C 7.394411 5.396446 5.486749 14.486434 4.333887 24 C 2.451910 6.674426 8.569314 5.396370 5.539174 25 C 6.379870 1.324082 1.352869 11.665247 4.125834 26 C 3.741737 7.859418 9.644462 4.833328 6.831493 27 C 2.825744 6.459725 8.534844 4.836368 5.589058 28 C 4.875515 8.708199 10.559717 3.510785 7.926288 29 C 4.210823 7.464012 9.553124 3.513664 6.879896 30 C 5.069504 8.536790 10.523232 2.592375 7.953545 31 C 6.464840 9.663493 11.654122 1.162901 9.269873 32 H 3.328826 4.972254 6.097726 10.936933 2.144725 33 H 2.931718 2.727358 4.165245 9.403399 2.158220 34 H 4.035002 3.302302 3.920738 11.067031 2.193611 35 H 2.790001 5.280815 7.162746 9.304271 2.824962 36 H 4.061025 5.508376 6.979654 11.054966 2.766177 37 H 3.260382 6.386679 7.983227 10.143564 3.501704 38 H 3.771074 1.927702 4.060094 9.676661 1.934083 39 H 5.267556 3.577594 4.979013 11.507532 2.704053 40 H 7.580476 6.066799 5.770887 15.048750 4.731676 41 H 7.575985 5.333837 5.874486 13.979511 4.713006 42 H 6.384513 3.228063 2.150397 12.828737 4.008292 43 H 3.357449 7.326770 8.676276 7.751873 5.834317 44 H 7.085314 2.103132 2.148643 11.821503 4.961079 45 H 4.105513 8.282481 9.911813 5.634792 7.129386 46 H 2.441777 5.708324 7.866338 5.657899 4.799460 47 H 5.843158 9.662261 11.438395 3.490118 8.908801 48 H 4.840438 7.591882 9.740681 3.495448 7.202462 11 12 13 14 15 11 C 0.000000 12 C 2.546586 0.000000 13 C 2.525414 2.530789 0.000000 14 C 1.531070 3.902969 3.078119 0.000000 15 C 1.505245 2.900884 3.871850 2.486088 0.000000 16 C 3.163792 3.101742 1.395334 3.840878 4.487823 17 C 3.564614 3.644602 1.396942 3.624523 4.915835 18 C 3.674171 4.430572 5.906449 4.277753 2.220351 19 C 4.441622 4.406379 2.451468 4.858865 5.824878 20 C 4.739300 4.810600 2.442034 4.682417 6.167714 21 C 4.904409 2.535388 3.620231 6.122289 5.429746 22 C 3.914604 4.574168 6.191597 4.755692 2.439138 23 C 5.071452 5.093533 2.798981 5.190296 6.526998 24 C 4.937444 5.543351 7.039896 5.328394 3.582640 25 C 5.643581 3.476211 4.234958 6.569866 6.144503 26 C 6.169197 6.689477 8.337933 6.600732 4.730886 27 C 5.212647 5.777975 7.045876 5.373695 4.116128 28 C 7.358906 7.810926 9.438482 7.674824 5.977203 29 C 6.574464 7.043209 8.314335 6.644273 5.501769 30 C 7.539533 7.971545 9.434561 7.699994 6.305959 31 C 8.913910 9.291608 10.732725 9.006066 7.716908 32 H 1.094750 2.823931 2.626615 2.153542 2.108743 33 H 2.796535 1.093134 3.465573 4.139313 2.570708 34 H 2.763986 1.090054 2.831477 4.235987 3.112269 35 H 2.163328 4.173774 3.550886 1.090814 2.739568 36 H 2.172412 4.241504 2.706798 1.093046 3.441652 37 H 2.165121 4.702844 4.018017 1.093194 2.718949 38 H 3.220038 2.404587 2.743643 3.774724 3.745188 39 H 3.748183 3.875591 2.128540 3.623722 4.939879 40 H 5.154350 5.089978 3.427465 5.639902 6.465351 41 H 5.621755 5.719660 3.427544 5.384571 7.025896 42 H 5.094088 2.876371 3.923213 6.399902 5.613196 43 H 4.949477 5.453515 7.193319 5.796513 3.499381 44 H 6.491987 4.459096 5.035312 7.285578 6.982867 45 H 6.358063 6.876969 8.610083 6.906358 4.863032 46 H 4.554664 5.167840 6.194167 4.613979 3.703123 47 H 8.300485 8.719240 10.425308 8.649523 6.876045 48 H 7.036411 7.468414 8.560270 6.974940 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638266 6.819218 0.000000 19 C 1.385092 2.783139 7.997597 0.000000 20 C 2.757966 1.391392 8.153399 2.424612 0.000000 21 C 3.749301 4.310723 6.805423 4.513100 4.996296 22 C 6.654344 7.295799 1.373546 8.005631 8.559611 23 C 2.369243 2.387137 8.648396 1.387381 1.386451 24 C 7.910144 7.797596 1.470275 9.262293 9.166505 25 C 4.891031 4.357393 7.234410 5.566012 5.089737 26 C 9.125701 9.157962 2.511753 10.491459 10.523035 27 C 8.103118 7.571858 2.480184 9.406863 8.945043 28 C 10.318566 10.149659 3.780784 11.677287 11.528196 29 C 9.422737 8.738913 3.760231 10.709521 10.101949 30 C 10.458632 9.968713 4.274033 11.783277 11.343943 31 C 11.803147 11.185457 5.703487 13.113479 12.551161 32 H 2.739082 3.840396 4.309395 3.964933 4.806057 33 H 4.138075 4.493654 3.601865 5.471383 5.750686 34 H 2.893003 4.130137 4.760228 4.172776 5.125817 35 H 4.573146 3.844174 4.086309 5.594162 4.999565 36 H 3.385475 2.992894 5.344234 4.165929 3.840245 37 H 4.555325 4.623493 4.298526 5.515387 5.570444 38 H 4.028224 2.921348 4.919101 5.086787 4.241222 39 H 3.350486 1.084195 6.610210 3.867241 2.150577 40 H 2.153237 3.866448 8.647874 1.083359 3.410567 41 H 3.841986 2.166063 8.924237 3.399967 1.084113 42 H 3.673525 4.796463 7.078541 4.364089 5.360546 43 H 7.572298 8.335502 2.219038 8.912427 9.585640 44 H 5.780075 4.911277 7.940756 6.351291 5.550884 45 H 9.253175 9.552967 2.745354 10.620579 10.891486 46 H 7.335046 6.607427 2.664308 8.594656 7.969984 47 H 11.252814 11.181890 4.657738 12.619979 12.558906 48 H 9.759419 8.818150 4.628111 10.992003 10.148708 21 22 23 24 25 21 C 0.000000 22 C 6.867489 0.000000 23 C 5.063326 8.846819 0.000000 24 C 7.785988 2.540562 9.801296 0.000000 25 C 2.087618 7.659428 5.630155 7.912485 0.000000 26 C 8.847568 3.033573 11.104900 1.402817 9.047153 27 C 7.918446 3.774907 9.755219 1.402567 7.686512 28 C 9.873834 4.416547 12.207268 2.425101 9.858096 29 C 9.047750 4.958020 10.988537 2.425083 8.621196 30 C 9.970209 5.223010 12.161116 2.803998 9.669415 31 C 11.190886 6.628977 13.430957 4.233471 10.738271 32 H 4.946800 4.215611 4.831413 5.688063 6.037809 33 H 3.207410 3.818864 6.134444 4.615497 3.868711 34 H 2.649752 4.587606 5.116999 6.016605 4.136121 35 H 6.394360 4.860297 5.746455 4.886338 6.514164 36 H 6.149228 5.780913 4.332968 6.391118 6.576124 37 H 7.005719 4.634504 5.942471 5.357898 7.589638 38 H 3.681423 5.662955 5.141161 5.599659 3.149115 39 H 4.699393 7.278283 3.375276 7.419462 4.306531 40 H 5.019314 8.504638 2.161951 9.976475 6.308689 41 H 5.786074 9.433594 2.144037 9.841814 5.563831 42 H 1.081224 6.933335 5.151085 8.175952 3.147223 43 H 7.604773 1.080540 9.817457 2.949981 8.465632 44 H 3.132855 8.480311 6.223447 8.477140 1.081300 45 H 9.022468 2.738770 11.351454 2.164044 9.449581 46 H 7.295169 4.034306 8.845748 2.145320 6.955688 47 H 10.738571 5.079313 13.199925 3.408911 10.782979 48 H 9.357005 5.899339 11.139327 3.408915 8.699895 26 27 28 29 30 26 C 0.000000 27 C 2.414018 0.000000 28 C 1.385075 2.788616 0.000000 29 C 2.787911 1.385989 2.425299 0.000000 30 C 2.412799 2.413138 1.402639 1.401607 0.000000 31 C 3.719202 3.721029 2.453247 2.454568 1.429474 32 H 6.810717 6.135814 8.077106 7.514726 8.391475 33 H 5.711194 4.899726 6.804144 6.136579 6.993226 34 H 7.054601 6.459473 8.268156 7.765128 8.588213 35 H 6.218230 4.678485 7.157660 5.863356 7.011510 36 H 7.681741 6.358332 8.739070 7.596711 8.708128 37 H 6.509787 5.556612 7.608157 6.806796 7.743869 38 H 6.931563 5.233704 7.778658 6.306043 7.511942 39 H 8.809186 7.014391 9.692993 8.088979 9.378327 40 H 11.146721 10.229910 12.381613 11.560005 12.577639 41 H 11.223105 9.490932 12.155829 10.570233 11.864565 42 H 9.169082 8.471482 10.276679 9.657526 10.504910 43 H 2.928291 4.320994 4.264203 5.322746 5.305432 44 H 9.610181 8.100025 10.308256 8.911108 9.992329 45 H 1.085233 3.403751 2.131603 3.873035 3.389776 46 H 3.391897 1.084349 3.872865 2.149880 3.400553 47 H 2.148125 3.873444 1.084845 3.407391 2.157455 48 H 3.872841 2.148801 3.407553 1.084943 2.156451 31 32 33 34 35 31 C 0.000000 32 H 9.791900 0.000000 33 H 8.308594 3.266090 0.000000 34 H 9.947853 2.613167 1.780646 0.000000 35 H 8.253537 3.059571 4.236404 4.734747 0.000000 36 H 9.986898 2.501910 4.709834 4.536118 1.776807 37 H 9.053724 2.480236 4.848693 4.879235 1.774772 38 H 8.676360 4.034267 2.581480 3.457323 3.469755 39 H 10.526369 4.294635 4.527798 4.586479 3.524155 40 H 13.934613 4.494939 6.149076 4.652570 6.469027 41 H 13.009044 5.783239 6.605278 6.127358 5.557049 42 H 11.772381 4.907592 3.594984 2.551396 6.828965 43 H 6.640984 5.149687 4.662025 5.370396 5.916731 44 H 10.962723 6.969911 4.761714 5.188188 7.111049 45 H 4.582911 6.844994 5.921186 7.079172 6.683527 46 H 4.601502 5.562981 4.407024 5.949215 3.821432 47 H 2.673085 8.957352 7.696045 9.110752 8.177101 48 H 2.675443 8.042478 6.624610 8.287328 6.081234 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977001 4.810028 0.000000 39 H 3.128215 4.679186 2.436509 0.000000 40 H 4.977250 6.168502 6.063144 4.950503 0.000000 41 H 4.501175 6.270244 4.793142 2.503316 4.298255 42 H 6.415366 7.181830 4.510665 5.360651 4.650396 43 H 6.817135 5.595813 6.657973 8.339770 9.342870 44 H 7.260013 8.336295 3.674937 4.696799 7.128503 45 H 7.993406 6.720401 7.462416 9.316070 11.186724 46 H 5.525596 4.944562 4.318979 5.993787 9.470391 47 H 9.725545 8.521695 8.810698 10.751641 13.286364 48 H 7.841950 7.221282 6.389108 8.062055 11.900633 41 42 43 44 45 41 H 0.000000 42 H 6.239399 0.000000 43 H 10.478920 7.598340 0.000000 44 H 5.837695 4.163681 9.288362 0.000000 45 H 11.662553 9.220874 2.269533 10.095468 0.000000 46 H 8.469982 7.912946 4.787389 7.344905 4.295206 47 H 13.207943 11.094114 4.716700 11.239923 2.456077 48 H 10.513067 10.057282 6.343997 8.869091 4.957937 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.484297 4.302099 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627395 0.0596699 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0390753418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 370 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3056 1942. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 5 cycles NFock= 5 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 0.000000068 -0.000000891 -0.000000721 2 9 0.000000208 -0.000000886 0.000000297 3 9 -0.000000672 0.000000110 -0.000000451 4 8 -0.000000603 0.000000525 0.000000432 5 7 -0.000001482 0.000000354 0.000001008 6 7 -0.000001121 -0.000001008 0.000001115 7 7 0.000000092 0.000000300 0.000001116 8 7 0.000000351 -0.000001450 0.000001706 9 7 -0.000001104 0.000000647 0.000000642 10 6 0.000000175 -0.000000216 0.000000289 11 6 0.000000658 -0.000000058 -0.000000809 12 6 0.000000223 -0.000000648 -0.000000685 13 6 -0.000000388 -0.000000140 0.000000149 14 6 -0.000000333 0.000000442 -0.000000755 15 6 0.000000369 0.000000655 -0.000001678 16 6 0.000001226 -0.000000101 -0.000000859 17 6 -0.000000017 0.000000653 0.000000097 18 6 0.000000793 0.000000381 0.000000121 19 6 -0.000001635 -0.000000347 -0.000001417 20 6 -0.000000113 0.000000441 -0.000000136 21 6 0.000000419 -0.000000350 0.000001133 22 6 0.000000053 -0.000000911 -0.000000726 23 6 0.000001186 0.000000082 0.000001074 24 6 0.000000282 -0.000000367 -0.000000456 25 6 0.000000279 -0.000000429 0.000001053 26 6 0.000000137 0.000000318 -0.000001208 27 6 0.000000063 0.000000370 0.000000355 28 6 -0.000000969 0.000000048 -0.000001135 29 6 0.000000496 0.000000667 0.000000732 30 6 -0.000000292 0.000000338 0.000000304 31 6 0.000001280 0.000001447 -0.000000728 32 1 0.000000217 -0.000000900 -0.000000347 33 1 -0.000000027 -0.000000115 0.000000456 34 1 -0.000000254 -0.000000839 0.000000429 35 1 0.000000023 0.000000610 -0.000000643 36 1 0.000000009 0.000000231 -0.000001102 37 1 0.000000307 -0.000000018 -0.000001499 38 1 0.000000405 0.000000640 0.000000416 39 1 -0.000000095 0.000000800 0.000000201 40 1 0.000000454 -0.000000639 -0.000000127 41 1 -0.000000018 0.000000867 0.000000184 42 1 -0.000000385 -0.000000964 0.000001169 43 1 0.000000380 -0.000001038 -0.000000596 44 1 -0.000000515 0.000000440 0.000001858 45 1 0.000000103 -0.000000820 0.000000053 46 1 -0.000000221 0.000000745 -0.000000235 47 1 0.000000056 -0.000000157 -0.000000178 48 1 -0.000000067 0.000001180 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001858 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001456 RMS 0.000000283 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= 6.37D-12 DEPred=-1.14D-10 R=-5.58D-02 Trust test=-5.58D-02 RLast= 2.89D-04 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00161 0.00300 0.00343 0.00432 0.00501 Eigenvalues --- 0.00752 0.00969 0.01248 0.01381 0.01477 Eigenvalues --- 0.01795 0.01848 0.01968 0.02043 0.02062 Eigenvalues --- 0.02125 0.02133 0.02146 0.02161 0.02171 Eigenvalues --- 0.02178 0.02184 0.02202 0.02212 0.02231 Eigenvalues --- 0.02237 0.02256 0.02261 0.02267 0.02278 Eigenvalues --- 0.02459 0.02498 0.02505 0.02876 0.03880 Eigenvalues --- 0.04790 0.04872 0.05411 0.05603 0.05616 Eigenvalues --- 0.05693 0.05803 0.06030 0.06223 0.06513 Eigenvalues --- 0.06923 0.08165 0.08312 0.09419 0.12466 Eigenvalues --- 0.14461 0.14698 0.15882 0.15964 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16032 0.16085 0.16215 0.17176 0.17327 Eigenvalues --- 0.17742 0.18795 0.19941 0.21957 0.22168 Eigenvalues --- 0.22591 0.22786 0.23397 0.23967 0.24119 Eigenvalues --- 0.24341 0.24597 0.24865 0.24971 0.25033 Eigenvalues --- 0.25152 0.25555 0.25835 0.26447 0.26969 Eigenvalues --- 0.27193 0.28337 0.28627 0.29523 0.30690 Eigenvalues --- 0.31746 0.32888 0.33315 0.34440 0.34474 Eigenvalues --- 0.34508 0.34556 0.34794 0.35071 0.35260 Eigenvalues --- 0.35387 0.35407 0.35434 0.35493 0.35515 Eigenvalues --- 0.35585 0.35629 0.35718 0.35910 0.36017 Eigenvalues --- 0.36372 0.41355 0.41633 0.42138 0.42443 Eigenvalues --- 0.42915 0.44148 0.44798 0.45454 0.46188 Eigenvalues --- 0.46633 0.47174 0.47475 0.47523 0.47835 Eigenvalues --- 0.48456 0.48697 0.49080 0.49749 0.52070 Eigenvalues --- 0.53198 0.53778 0.55566 0.56532 0.61261 Eigenvalues --- 0.64921 0.65508 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.63722202D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60639038D-03 Quartic linear search produced a step of -0.55091. Iteration 1 RMS(Cart)= 0.00005416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 -0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 0.00000 2.73750 R9 2.53874 -0.00000 -0.00000 0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 -0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 -0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 -0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 -0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 -0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 -0.00000 0.00000 0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05990 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 -0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 -0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61744 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 -0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 -0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 -0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 -0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 -0.00000 0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 0.00000 2.05006 R49 2.64865 -0.00000 -0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 0.00000 0.00000 -0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 -0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00001 1.87282 A3 2.09671 -0.00000 -0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 -0.00000 0.00000 0.00000 1.90925 A5 2.27664 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95889 0.00000 0.00000 0.00000 0.00000 1.95889 A7 1.79205 -0.00000 -0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87327 -0.00000 -0.00000 0.00000 -0.00000 1.87327 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 -0.00000 0.00000 -0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 0.00000 1.90642 A14 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 -0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 -0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 -0.00000 0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 0.00000 1.94748 A22 1.89352 -0.00000 -0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 0.00000 -0.00000 0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 -0.00000 0.00000 1.89249 A25 1.94413 0.00000 -0.00000 0.00000 -0.00000 1.94413 A26 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 -0.00000 0.00000 0.00000 2.15026 A28 2.10414 0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 -0.00000 -0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 0.00000 -0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 -0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 -0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 -0.00000 -0.00000 -0.00000 -0.00000 1.98156 A37 2.10984 0.00000 -0.00000 -0.00000 -0.00000 2.10983 A38 2.19149 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 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1.92353 A58 2.10735 0.00000 0.00000 -0.00000 0.00000 2.10735 A59 2.25230 -0.00000 -0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 0.00000 -0.00000 0.00000 0.00000 2.06971 A61 2.08630 -0.00000 -0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 -0.00000 0.00000 2.12717 A63 2.12740 0.00000 -0.00000 0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 -0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 -0.00000 -0.00000 -0.00000 -0.00000 2.00425 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 -0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 0.00000 -0.00000 0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 -0.00000 0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 -0.00000 0.00000 2.07121 A74 2.10299 -0.00000 -0.00000 0.00000 -0.00000 2.10299 A75 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A76 2.10076 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-0.00108 D118 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 -0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.818319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735748 2.573459 2 9 0 -3.567709 -1.080787 1.756230 3 9 0 -7.015175 -1.102646 -1.407308 4 8 0 -0.869543 0.254808 -1.276647 5 7 0 -2.101389 2.039942 0.701030 6 7 0 1.542109 -1.029973 0.243580 7 7 0 -1.792081 2.733211 -0.416324 8 7 0 -3.458135 3.759814 0.705510 9 7 0 8.625513 0.997039 -1.659471 10 6 0 -1.554067 -0.222841 -0.148150 11 6 0 -0.890941 -1.577621 0.259579 12 6 0 -1.412751 0.801638 1.002513 13 6 0 -3.035297 -0.462280 -0.472182 14 6 0 -0.803698 -2.531220 -0.935082 15 6 0 0.471251 -1.400504 0.875066 16 6 0 -3.968250 -0.876538 0.479104 17 6 0 -3.517121 -0.278027 -1.770390 18 6 0 2.642934 -0.980781 1.068929 19 6 0 -5.306173 -1.098189 0.197475 20 6 0 -4.851321 -0.488170 -2.104638 21 6 0 -3.097094 2.664180 1.351979 22 6 0 2.394491 -1.330983 2.373637 23 6 0 -5.726282 -0.895025 -1.109068 24 6 0 3.935794 -0.567072 0.504069 25 6 0 -2.635808 3.752549 -0.368724 26 6 0 5.120705 -0.612751 1.253597 27 6 0 3.993174 -0.111712 -0.821279 28 6 0 6.326430 -0.211352 0.702652 29 6 0 5.194594 0.291363 -1.382604 30 6 0 6.371484 0.245337 -0.622792 31 6 0 7.614105 0.659763 -1.195104 32 1 0 -1.539178 -2.019391 1.023194 33 1 0 -0.350868 1.020536 1.141909 34 1 0 -1.825734 0.413266 1.933551 35 1 0 -0.142116 -2.116965 -1.697039 36 1 0 -1.792086 -2.691377 -1.373476 37 1 0 -0.407315 -3.498373 -0.614820 38 1 0 -1.043309 1.214345 -1.337400 39 1 0 -2.808368 0.031718 -2.530130 40 1 0 -5.993345 -1.417611 0.971706 41 1 0 -5.213294 -0.341979 -3.116025 42 1 0 -3.514892 2.294152 2.278030 43 1 0 3.077213 -1.367842 3.210356 44 1 0 -2.648463 4.514064 -1.136283 45 1 0 5.108017 -0.972638 2.277341 46 1 0 3.076912 -0.078901 -1.400244 47 1 0 7.237936 -0.251533 1.289534 48 1 0 5.229477 0.643925 -2.408072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434420 0.000000 3 F 8.741262 4.679046 0.000000 4 O 4.623886 4.273436 6.295121 0.000000 5 N 5.083552 3.605897 6.202115 2.935192 0.000000 6 N 2.562773 5.329252 8.715378 3.126950 4.786305 7 N 5.943756 4.734916 6.555651 2.780955 1.350842 8 N 7.164174 4.954538 6.384360 4.786943 2.190603 9 N 9.356667 12.831954 15.783010 9.531713 11.032953 10 C 3.868408 2.901291 5.673028 1.403647 2.478075 11 C 2.836042 3.106749 6.364775 2.391285 3.840159 12 C 3.680486 2.958962 6.389107 2.405965 1.448624 13 C 5.015980 2.373148 4.138111 2.419064 2.917143 14 C 3.915295 4.121488 6.391109 2.807660 5.025573 15 C 1.752094 4.146307 7.832275 3.027813 4.299469 16 C 5.225330 1.353957 3.590742 3.736922 3.469910 17 C 6.255223 3.617185 3.612230 2.745426 3.672219 18 C 2.539673 6.249358 9.971243 4.400671 5.636375 19 C 6.528650 2.335011 2.344363 4.866962 4.513543 20 C 7.397165 4.111588 2.355019 4.134265 4.671750 21 C 5.965264 3.796009 6.095408 4.204370 1.343442 22 C 1.713746 5.999301 10.143446 5.147156 5.862908 23 C 7.489791 3.592197 1.339141 4.993807 5.003033 24 C 3.981608 7.624589 11.129417 5.190154 6.578974 25 C 7.083958 5.361437 6.620456 4.022214 2.088780 26 C 4.709848 8.715517 12.433825 6.560325 7.713674 27 C 4.973596 8.046714 11.068385 4.897726 6.640086 28 C 6.084224 9.987989 13.536793 7.477764 8.723328 29 C 6.292199 9.408136 12.289115 6.065173 7.786555 30 C 6.770532 10.305624 13.477209 7.270494 8.761432 31 C 8.196127 11.694993 14.736586 8.493699 9.994551 32 H 2.772037 2.352287 6.060883 3.302977 4.110724 33 H 3.292293 3.891146 7.444421 2.589358 2.073134 34 H 3.408405 2.301763 6.355283 3.353324 2.059410 35 H 4.377537 4.973270 6.953541 2.516185 5.183566 36 H 4.786374 3.942321 5.459476 3.088765 5.175386 37 H 3.819843 4.631921 7.073286 3.839015 5.939216 38 H 5.213690 4.605515 6.405976 0.977035 2.440561 39 H 6.463005 4.493011 4.499416 2.319489 3.869519 40 H 6.929774 2.571505 2.608265 5.839984 5.212989 41 H 8.352818 5.195446 2.597134 4.754750 5.470595 42 H 5.868751 3.415447 6.113259 4.877758 2.132966 43 H 2.449010 6.808220 11.101777 6.192178 6.687872 44 H 8.019512 6.365061 7.119625 4.617956 3.129902 45 H 4.442810 8.692034 12.671437 7.061776 7.970943 46 H 4.898032 7.424156 10.143881 3.962467 5.976592 47 H 6.786613 10.847462 14.530951 8.518972 9.634324 48 H 7.114953 9.884661 12.409011 6.215270 8.084367 6 7 8 9 10 6 N 0.000000 7 N 5.070882 0.000000 8 N 6.939588 2.255696 0.000000 9 N 7.609534 10.634189 12.619057 0.000000 10 C 3.223541 2.977719 4.496193 10.363206 0.000000 11 C 2.493974 4.455577 5.939491 10.043631 1.562500 12 C 3.558367 2.426513 3.608685 10.387064 1.547112 13 C 4.667680 3.429267 4.403616 11.811595 1.535048 14 C 3.024201 5.381472 7.022442 10.093729 2.551652 15 C 1.297229 4.886508 6.488275 8.869277 2.556516 16 C 5.517523 4.309036 4.669822 12.910719 2.578575 17 C 5.497027 3.725159 4.736848 12.209900 2.547212 18 C 1.376750 5.972359 7.734879 6.866381 4.435152 19 C 6.848777 5.235000 5.222408 14.210212 3.868332 20 C 6.832541 4.752542 5.280462 13.565732 3.843193 21 C 6.033036 2.198800 1.322379 12.217516 3.600863 22 C 2.313937 6.467529 7.934235 7.778900 4.814405 23 C 7.394415 5.396474 5.486777 14.486438 4.333887 24 C 2.451910 6.674395 8.569289 5.396371 5.539174 25 C 6.379845 1.324081 1.352869 11.665171 4.125838 26 C 3.741733 7.859435 9.644492 4.833329 6.831508 27 C 2.825748 6.459625 8.534741 4.836369 5.589037 28 C 4.875512 8.708201 10.559729 3.510786 7.926299 29 C 4.210826 7.463910 9.553015 3.513664 6.879877 30 C 5.069505 8.536740 10.523181 2.592375 7.953541 31 C 6.464841 9.663437 11.654062 1.162900 9.269869 32 H 3.328825 4.972263 6.097748 10.936933 2.144729 33 H 2.931714 2.727350 4.165236 9.403388 2.158223 34 H 4.035011 3.302301 3.920739 11.067031 2.193608 35 H 2.790011 5.280797 7.162734 9.304287 2.824954 36 H 4.061032 5.508384 6.979669 11.054979 2.766179 37 H 3.260383 6.386675 7.983236 10.143569 3.501704 38 H 3.771054 1.927691 4.060084 9.676625 1.934087 39 H 5.267571 3.577580 4.978983 11.507542 2.704052 40 H 7.580467 6.066841 5.770951 15.048742 4.731674 41 H 7.575998 5.333843 5.874473 13.979525 4.713006 42 H 6.384517 3.228064 2.150396 12.828712 4.008297 43 H 3.357449 7.326764 8.676283 7.751872 5.834324 44 H 7.085285 2.103133 2.148642 11.821409 4.961086 45 H 4.105505 8.282542 9.911898 5.634794 7.129415 46 H 2.441786 5.708166 7.866179 5.657899 4.799419 47 H 5.843153 9.662290 11.438441 3.490119 8.908820 48 H 4.840442 7.591736 9.740522 3.495447 7.202430 11 12 13 14 15 11 C 0.000000 12 C 2.546588 0.000000 13 C 2.525415 2.530785 0.000000 14 C 1.531071 3.902968 3.078120 0.000000 15 C 1.505245 2.900886 3.871850 2.486090 0.000000 16 C 3.163785 3.101742 1.395333 3.840870 4.487816 17 C 3.564623 3.644591 1.396942 3.624539 4.915842 18 C 3.674173 4.430577 5.906453 4.277756 2.220351 19 C 4.441619 4.406378 2.451469 4.858862 5.824874 20 C 4.739307 4.810588 2.442033 4.682431 6.167719 21 C 4.904419 2.535390 3.620240 6.122295 5.429751 22 C 3.914605 4.574182 6.191601 4.755691 2.439139 23 C 5.071455 5.093525 2.798981 5.190302 6.526999 24 C 4.937444 5.543352 7.039898 5.328397 3.582639 25 C 5.643584 3.476210 4.234983 6.569866 6.144492 26 C 6.169193 6.689514 8.337945 6.600712 4.730884 27 C 5.212650 5.777928 7.045862 5.373728 4.116128 28 C 7.358903 7.810953 9.438492 7.674808 5.977201 29 C 6.574467 7.043166 8.314323 6.644303 5.501769 30 C 7.539534 7.971537 9.434561 7.700002 6.305959 31 C 8.913911 9.291598 10.732724 9.006075 7.716908 32 H 1.094751 2.823937 2.626616 2.153542 2.108741 33 H 2.796535 1.093134 3.465573 4.139314 2.570705 34 H 2.763992 1.090055 2.831462 4.235990 3.112282 35 H 2.163327 4.173768 3.550881 1.090814 2.739572 36 H 2.172414 4.241506 2.706802 1.093046 3.441654 37 H 2.165123 4.702847 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743664 3.774722 3.745174 39 H 3.748196 3.875576 2.128540 3.623745 4.939890 40 H 5.154342 5.089976 3.427464 5.639893 6.465341 41 H 5.621766 5.719646 3.427543 5.384591 7.025905 42 H 5.094103 2.876376 3.923212 6.399912 5.613211 43 H 4.949478 5.453530 7.193324 5.796514 3.499383 44 H 6.491990 4.459096 5.035342 7.285579 6.982854 45 H 6.358055 6.877038 8.610105 6.906317 4.863028 46 H 4.554672 5.167753 6.194141 4.614041 3.703126 47 H 8.300480 8.719286 10.425324 8.649495 6.876042 48 H 7.036416 7.468344 8.560249 6.974987 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638262 6.819229 0.000000 19 C 1.385093 2.783139 7.997595 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749334 4.310707 6.805423 4.513129 4.996282 22 C 6.654340 7.295809 1.373546 8.005629 8.559619 23 C 2.369243 2.387137 8.648399 1.387380 1.386451 24 C 7.910139 7.797606 1.470274 9.262291 9.166513 25 C 4.891080 4.357399 7.234388 5.566067 5.089754 26 C 9.125707 9.157979 2.511752 10.491465 10.523050 27 C 8.103100 7.571856 2.480184 9.406851 8.945045 28 C 10.318569 10.149673 3.780783 11.677291 11.528210 29 C 9.422721 8.738911 3.760230 10.709511 10.101951 30 C 10.458626 9.968721 4.274034 11.783275 11.343952 31 C 11.803141 11.185464 5.703488 13.113477 12.551169 32 H 2.739075 3.840405 4.309393 3.964930 4.806065 33 H 4.138073 4.493652 3.601868 5.471380 5.750682 34 H 2.892989 4.130116 4.760246 4.172758 5.125792 35 H 4.573134 3.844182 4.086319 5.594155 4.999572 36 H 3.385467 2.992916 5.344238 4.165927 3.840266 37 H 4.555321 4.623512 4.298523 5.515390 5.570464 38 H 4.028245 2.921370 4.919084 5.086813 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647866 1.083359 3.410567 41 H 3.841985 2.166063 8.924250 3.399966 1.084112 42 H 3.673546 4.796438 7.078555 4.364101 5.360517 43 H 7.572295 8.335512 2.219036 8.912425 9.585647 44 H 5.780130 4.911293 7.940728 6.351355 5.550914 45 H 9.253189 9.552990 2.745352 10.620591 10.891504 46 H 7.335017 6.607415 2.664309 8.594636 7.969978 47 H 11.252823 11.181909 4.657736 12.619988 12.558923 48 H 9.759394 8.818142 4.628111 10.991987 10.148705 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063332 8.846821 0.000000 24 C 7.785978 2.540562 9.801300 0.000000 25 C 2.087618 7.659422 5.630195 7.912449 0.000000 26 C 8.847609 3.033577 11.104909 1.402816 9.047169 27 C 7.918367 3.774903 9.755216 1.402566 7.686398 28 C 9.873860 4.416549 12.207276 2.425100 9.858096 29 C 9.047669 4.958017 10.988534 2.425083 8.621077 30 C 9.970180 5.223011 12.161120 2.803999 9.669353 31 C 11.190850 6.628979 13.430961 4.233473 10.738200 32 H 4.946822 4.215609 4.831416 5.688061 6.037825 33 H 3.207406 3.818873 6.134440 4.615497 3.868702 34 H 2.649754 4.587634 5.116975 6.016618 4.136121 35 H 6.394354 4.860302 5.746456 4.886348 6.514147 36 H 6.149240 5.780912 4.332977 6.391122 6.576137 37 H 7.005732 4.634497 5.942484 5.357894 7.589639 38 H 3.681415 5.662946 5.141188 5.599636 3.149105 39 H 4.699361 7.278298 3.375277 7.419477 4.306511 40 H 5.019352 8.504628 2.161952 9.976467 6.308753 41 H 5.786049 9.433605 2.144037 9.841827 5.563835 42 H 1.081225 6.933365 5.151071 8.175957 3.147224 43 H 7.604790 1.080540 9.817459 2.949980 8.465626 44 H 3.132855 8.480300 6.223500 8.477095 1.081300 45 H 9.022560 2.738778 11.351468 2.164043 9.449649 46 H 7.295038 4.034301 8.845737 2.145320 6.955516 47 H 10.738628 5.079316 13.199937 3.408909 10.783010 48 H 9.356880 5.899334 11.139320 3.408914 8.699724 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425297 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721030 2.453248 2.454569 1.429475 32 H 6.810710 6.135816 8.077100 7.514728 8.391474 33 H 5.711236 4.899673 6.804175 6.136531 6.993219 34 H 7.054649 6.459442 8.268194 7.765099 8.588217 35 H 6.218215 4.678527 7.157650 5.863394 7.011523 36 H 7.681723 6.358366 8.739057 7.596744 8.708139 37 H 6.509747 5.556653 7.608124 6.806833 7.743871 38 H 6.931567 5.233638 7.778654 6.305979 7.511910 39 H 8.809207 7.014394 9.693012 8.088982 9.378339 40 H 11.146720 10.229893 12.381611 11.559989 12.577631 41 H 11.223122 9.490940 12.155846 10.570242 11.864579 42 H 9.169138 8.471420 10.276720 9.657462 10.504896 43 H 2.928298 4.320987 4.264207 5.322739 5.305430 44 H 9.610189 8.099900 10.308245 8.910972 9.992254 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872865 2.149880 3.400554 47 H 2.148124 3.873443 1.084845 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791900 0.000000 33 H 8.308585 3.266088 0.000000 34 H 9.947855 2.613176 1.780647 0.000000 35 H 8.253552 3.059570 4.236404 4.734747 0.000000 36 H 9.986910 2.501909 4.709837 4.536118 1.776806 37 H 9.053728 2.480241 4.848693 4.879245 1.774772 38 H 8.676326 4.034270 2.581474 3.457316 3.469743 39 H 10.526380 4.294648 4.527796 4.586458 3.524171 40 H 13.934606 4.494929 6.149071 4.652551 6.469016 41 H 13.009058 5.783249 6.605274 6.127331 5.557063 42 H 11.772361 4.907618 3.594985 2.551402 6.828964 43 H 6.640983 5.149686 4.662034 5.370425 5.916738 44 H 10.962636 6.969927 4.761705 5.188189 7.111031 45 H 4.582913 6.844982 5.921265 7.079253 6.683493 46 H 4.601503 5.562989 4.406924 5.949148 3.821509 47 H 2.673086 8.957343 7.696097 9.110809 8.177079 48 H 2.675442 8.042483 6.624535 8.287274 6.081291 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977013 4.810023 0.000000 39 H 3.128247 4.679211 2.436523 0.000000 40 H 4.977242 6.168498 6.063169 4.950503 0.000000 41 H 4.501202 6.270270 4.793165 2.503317 4.298256 42 H 6.415377 7.181850 4.510658 5.360614 4.650419 43 H 6.817134 5.595808 6.657963 8.339785 9.342860 44 H 7.260029 8.336295 3.674930 4.696786 7.128577 45 H 7.993368 6.720328 7.462443 9.316097 11.186729 46 H 5.525657 4.944645 4.318872 5.993780 9.470367 47 H 9.725521 8.521643 8.810709 10.751664 13.286367 48 H 7.842000 7.221344 6.389019 8.062050 11.900612 41 42 43 44 45 41 H 0.000000 42 H 6.239358 0.000000 43 H 10.478931 7.598374 0.000000 44 H 5.837713 4.163681 9.288350 0.000000 45 H 11.662572 9.220980 2.269552 10.095529 0.000000 46 H 8.469984 7.912835 4.787380 7.344720 4.295205 47 H 13.207962 11.094186 4.716707 11.239946 2.456077 48 H 10.513072 10.057177 6.343988 8.868899 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484297 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740781 0.0627397 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0385803013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000095 -0.000000926 -0.000000693 2 9 0.000000049 -0.000000842 -0.000000133 3 9 -0.000000184 0.000000134 -0.000000244 4 8 0.000000100 0.000000379 0.000000252 5 7 -0.000000037 -0.000000238 0.000000993 6 7 -0.000000229 -0.000000121 -0.000000036 7 7 -0.000000358 0.000000147 0.000001216 8 7 -0.000000155 -0.000000558 0.000001406 9 7 -0.000000335 0.000000939 0.000000253 10 6 -0.000000179 -0.000000133 0.000000236 11 6 0.000000214 -0.000000127 -0.000000661 12 6 0.000000019 -0.000000595 0.000000193 13 6 -0.000000051 0.000000066 -0.000000214 14 6 0.000000024 0.000000393 -0.000000886 15 6 0.000000199 -0.000000170 -0.000000638 16 6 0.000000232 -0.000000297 -0.000000198 17 6 0.000000024 0.000000492 0.000000110 18 6 0.000000202 -0.000000297 -0.000000397 19 6 -0.000000318 -0.000000362 -0.000000461 20 6 -0.000000165 0.000000505 -0.000000048 21 6 0.000000048 -0.000000778 0.000000956 22 6 0.000000104 -0.000000732 -0.000000557 23 6 0.000000406 0.000000155 0.000000154 24 6 0.000000084 -0.000000068 -0.000000322 25 6 -0.000000087 0.000000070 0.000001378 26 6 0.000000180 -0.000000028 -0.000000501 27 6 0.000000047 0.000000477 -0.000000176 28 6 -0.000000230 0.000000044 -0.000000451 29 6 0.000000120 0.000000723 0.000000209 30 6 -0.000000058 0.000000537 -0.000000059 31 6 0.000000060 0.000000917 -0.000000017 32 1 0.000000245 -0.000000559 -0.000000621 33 1 -0.000000041 -0.000000368 0.000000404 34 1 0.000000008 -0.000000784 0.000000281 35 1 0.000000048 0.000000588 -0.000000741 36 1 0.000000089 0.000000378 -0.000000929 37 1 0.000000184 0.000000157 -0.000001308 38 1 -0.000000141 0.000000443 0.000000515 39 1 -0.000000082 0.000000779 0.000000098 40 1 0.000000183 -0.000000655 -0.000000259 41 1 -0.000000058 0.000000878 0.000000061 42 1 -0.000000091 -0.000000945 0.000001070 43 1 0.000000226 -0.000001027 -0.000000527 44 1 -0.000000345 0.000000332 0.000001814 45 1 0.000000115 -0.000000622 -0.000000298 46 1 -0.000000039 0.000000693 -0.000000126 47 1 0.000000020 -0.000000140 -0.000000199 48 1 -0.000000143 0.000001145 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 RMS 0.000000505 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 0.000000070 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 21 DE= -4.91D-11 DEPred=-5.82D-11 R= 8.44D-01 Trust test= 8.44D-01 RLast= 1.90D-04 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 ITU= 0 Eigenvalues --- 0.00121 0.00314 0.00342 0.00386 0.00505 Eigenvalues --- 0.00741 0.00966 0.01261 0.01363 0.01484 Eigenvalues --- 0.01794 0.01865 0.01970 0.02046 0.02062 Eigenvalues --- 0.02125 0.02132 0.02149 0.02164 0.02171 Eigenvalues --- 0.02177 0.02183 0.02202 0.02210 0.02229 Eigenvalues --- 0.02232 0.02245 0.02261 0.02267 0.02277 Eigenvalues --- 0.02461 0.02499 0.02507 0.02879 0.03885 Eigenvalues --- 0.04848 0.04875 0.05430 0.05599 0.05629 Eigenvalues --- 0.05690 0.05813 0.06084 0.06251 0.06517 Eigenvalues --- 0.06915 0.08197 0.08307 0.09421 0.12459 Eigenvalues --- 0.14679 0.14863 0.15907 0.15965 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16051 0.16071 0.16207 0.17141 0.17407 Eigenvalues --- 0.17811 0.18855 0.20032 0.21982 0.22118 Eigenvalues --- 0.22680 0.22740 0.23403 0.24020 0.24091 Eigenvalues --- 0.24302 0.24615 0.24785 0.24961 0.25020 Eigenvalues --- 0.25149 0.25460 0.25827 0.26464 0.27073 Eigenvalues --- 0.27160 0.28423 0.28755 0.29572 0.30980 Eigenvalues --- 0.31707 0.32846 0.33190 0.34439 0.34461 Eigenvalues --- 0.34509 0.34524 0.34789 0.35065 0.35219 Eigenvalues --- 0.35389 0.35407 0.35452 0.35486 0.35520 Eigenvalues --- 0.35603 0.35634 0.35723 0.35900 0.36062 Eigenvalues --- 0.36225 0.41309 0.41628 0.42207 0.42431 Eigenvalues --- 0.42923 0.44221 0.44744 0.45482 0.46102 Eigenvalues --- 0.46628 0.47147 0.47459 0.47509 0.47757 Eigenvalues --- 0.48253 0.48632 0.49022 0.49868 0.51919 Eigenvalues --- 0.53148 0.53842 0.55633 0.56512 0.61060 Eigenvalues --- 0.64860 0.65578 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.67953193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70767 0.29233 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 0.00000 -0.00000 3.31098 R2 3.23851 0.00000 -0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 -0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 -0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 0.00000 2.65251 R6 1.84633 0.00000 -0.00000 0.00000 -0.00000 1.84633 R7 2.55272 0.00000 -0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 -0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 0.00000 2.49893 R14 2.55655 -0.00000 -0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 -0.00000 0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 0.00000 2.92362 R18 2.90082 0.00000 -0.00000 0.00000 -0.00000 2.90082 R19 2.89330 0.00000 -0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 -0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 -0.00000 0.00000 -0.00000 2.06572 R23 2.05991 0.00000 -0.00000 0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 -0.00000 0.00000 2.63680 R25 2.63984 -0.00000 -0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 -0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 -0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 -0.00000 0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 -0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 -0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 -0.00000 0.00000 2.65047 R42 2.04336 0.00000 -0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 -0.00000 0.00000 -0.00000 2.61914 R46 2.04912 0.00000 -0.00000 0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 -0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 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3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 -0.00000 -0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.423870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735754 2.573454 2 9 0 -3.567709 -1.080782 1.756231 3 9 0 -7.015176 -1.102642 -1.407307 4 8 0 -0.869544 0.254815 -1.276645 5 7 0 -2.101393 2.039942 0.701036 6 7 0 1.542110 -1.029971 0.243578 7 7 0 -1.792091 2.733213 -0.416318 8 7 0 -3.458149 3.759806 0.705519 9 7 0 8.625519 0.997028 -1.659470 10 6 0 -1.554067 -0.222838 -0.148150 11 6 0 -0.890940 -1.577618 0.259574 12 6 0 -1.412750 0.801640 1.002515 13 6 0 -3.035297 -0.462277 -0.472181 14 6 0 -0.803695 -2.531211 -0.935092 15 6 0 0.471252 -1.400503 0.875062 16 6 0 -3.968250 -0.876533 0.479106 17 6 0 -3.517121 -0.278025 -1.770389 18 6 0 2.642936 -0.980782 1.068928 19 6 0 -5.306174 -1.098184 0.197477 20 6 0 -4.851321 -0.488168 -2.104638 21 6 0 -3.097101 2.664174 1.351987 22 6 0 2.394492 -1.330989 2.373634 23 6 0 -5.726282 -0.895022 -1.109067 24 6 0 3.935796 -0.567074 0.504069 25 6 0 -2.635824 3.752547 -0.368716 26 6 0 5.120703 -0.612729 1.253606 27 6 0 3.993182 -0.111739 -0.821288 28 6 0 6.326428 -0.211332 0.702660 29 6 0 5.194604 0.291334 -1.382613 30 6 0 6.371488 0.245331 -0.622792 31 6 0 7.614110 0.659754 -1.195104 32 1 0 -1.539176 -2.019394 1.023187 33 1 0 -0.350867 1.020541 1.141907 34 1 0 -1.825729 0.413266 1.933555 35 1 0 -0.142114 -2.116952 -1.697047 36 1 0 -1.792082 -2.691369 -1.373486 37 1 0 -0.407309 -3.498366 -0.614835 38 1 0 -1.043314 1.214351 -1.337397 39 1 0 -2.808367 0.031719 -2.530130 40 1 0 -5.993345 -1.417605 0.971707 41 1 0 -5.213294 -0.341978 -3.116025 42 1 0 -3.514895 2.294143 2.278038 43 1 0 3.077214 -1.367855 3.210353 44 1 0 -2.648485 4.514062 -1.136274 45 1 0 5.108010 -0.972593 2.277358 46 1 0 3.076924 -0.078945 -1.400260 47 1 0 7.237930 -0.251494 1.289550 48 1 0 5.229491 0.643876 -2.408087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741261 4.679046 0.000000 4 O 4.623887 4.273436 6.295121 0.000000 5 N 5.083554 3.605889 6.202113 2.935192 0.000000 6 N 2.562773 5.329255 8.715380 3.126953 4.786308 7 N 5.943761 4.734908 6.555643 2.780956 1.350842 8 N 7.164177 4.954522 6.384345 4.786942 2.190603 9 N 9.356667 12.831957 15.783014 9.531719 11.032964 10 C 3.868408 2.901291 5.673028 1.403647 2.478075 11 C 2.836042 3.106755 6.364775 2.391284 3.840160 12 C 3.680488 2.958961 6.389108 2.405964 1.448624 13 C 5.015980 2.373148 4.138110 2.419063 2.917141 14 C 3.915296 4.121497 6.391110 2.807657 5.025572 15 C 1.752094 4.146311 7.832275 3.027814 4.299471 16 C 5.225330 1.353957 3.590742 3.736922 3.469904 17 C 6.255221 3.617185 3.612230 2.745426 3.672220 18 C 2.539673 6.249360 9.971244 4.400674 5.636379 19 C 6.528649 2.335011 2.344363 4.866962 4.513538 20 C 7.397163 4.111588 2.355019 4.134264 4.671750 21 C 5.965266 3.795995 6.095401 4.204370 1.343442 22 C 1.713746 5.999303 10.143446 5.147159 5.862912 23 C 7.489789 3.592197 1.339141 4.993807 5.003030 24 C 3.981608 7.624592 11.129419 5.190158 6.578980 25 C 7.083963 5.361425 6.620442 4.022214 2.088780 26 C 4.709848 8.715516 12.433826 6.560325 7.713667 27 C 4.973597 8.046722 11.068390 4.897737 6.640109 28 C 6.084225 9.987988 13.536793 7.477764 8.723325 29 C 6.292200 9.408144 12.289121 6.065184 7.786577 30 C 6.770532 10.305628 13.477212 7.270500 8.761442 31 C 8.196128 11.694996 14.736590 8.493705 9.994562 32 H 2.772036 2.352296 6.060883 3.302977 4.110727 33 H 3.292300 3.891147 7.444421 2.589355 2.073134 34 H 3.408403 2.301764 6.355288 3.353323 2.059410 35 H 4.377538 4.973277 6.953542 2.516181 5.183564 36 H 4.786374 3.942331 5.459478 3.088762 5.175385 37 H 3.819844 4.631932 7.073288 3.839013 5.939216 38 H 5.213693 4.605512 6.405971 0.977034 2.440562 39 H 6.463003 4.493011 4.499416 2.319489 3.869522 40 H 6.929774 2.571505 2.608265 5.839984 5.212982 41 H 8.352816 5.195446 2.597134 4.754749 5.470597 42 H 5.868751 3.415434 6.113254 4.877757 2.132966 43 H 2.449010 6.808222 11.101777 6.192181 6.687879 44 H 8.019519 6.365048 7.119607 4.617956 3.129902 45 H 4.442810 8.692030 12.671436 7.061772 7.970925 46 H 4.898033 7.424168 10.143889 3.962485 5.976629 47 H 6.786613 10.847459 14.530950 8.518970 9.634313 48 H 7.114954 9.884671 12.409018 6.215284 8.084399 6 7 8 9 10 6 N 0.000000 7 N 5.070889 0.000000 8 N 6.939593 2.255696 0.000000 9 N 7.609533 10.634207 12.619079 0.000000 10 C 3.223542 2.977719 4.496191 10.363210 0.000000 11 C 2.493974 4.455578 5.939489 10.043631 1.562500 12 C 3.558368 2.426513 3.608686 10.387068 1.547112 13 C 4.667681 3.429262 4.403608 11.811599 1.535048 14 C 3.024200 5.381470 7.022438 10.093724 2.551651 15 C 1.297229 4.886512 6.488277 8.869277 2.556516 16 C 5.517526 4.309028 4.669808 12.910723 2.578575 17 C 5.497027 3.725157 4.736843 12.209904 2.547212 18 C 1.376749 5.972368 7.734887 6.866381 4.435154 19 C 6.848779 5.234991 5.222391 14.210215 3.868332 20 C 6.832542 4.752537 5.280454 13.565736 3.843193 21 C 6.033039 2.198800 1.322379 12.217531 3.600861 22 C 2.313937 6.467538 7.934243 7.778900 4.814406 23 C 7.394416 5.396467 5.486763 14.486442 4.333887 24 C 2.451910 6.674406 8.569300 5.396371 5.539177 25 C 6.379852 1.324081 1.352869 11.665194 4.125837 26 C 3.741734 7.859433 9.644489 4.833329 6.831506 27 C 2.825746 6.459655 8.534773 4.836368 5.589045 28 C 4.875512 8.708203 10.559730 3.510786 7.926298 29 C 4.210825 7.463940 9.553048 3.513664 6.879885 30 C 5.069505 8.536756 10.523199 2.592375 7.953545 31 C 6.464840 9.663455 11.654082 1.162900 9.269873 32 H 3.328824 4.972265 6.097747 10.936931 2.144729 33 H 2.931716 2.727350 4.165238 9.403392 2.158223 34 H 4.035008 3.302301 3.920740 11.067031 2.193609 35 H 2.790011 5.280795 7.162729 9.304282 2.824953 36 H 4.061031 5.508381 6.979663 11.054975 2.766179 37 H 3.260380 6.386674 7.983233 10.143560 3.501704 38 H 3.771059 1.927692 4.060084 9.676636 1.934086 39 H 5.267570 3.577581 4.978983 11.507546 2.704052 40 H 7.580470 6.066831 5.770932 15.048745 4.731674 41 H 7.575998 5.333840 5.874467 13.979529 4.713006 42 H 6.384518 3.228064 2.150396 12.828723 4.008295 43 H 3.357448 7.326775 8.676294 7.751873 5.834326 44 H 7.085293 2.103133 2.148642 11.821439 4.961085 45 H 4.105508 8.282529 9.911880 5.634793 7.129410 46 H 2.441784 5.708212 7.866225 5.657898 4.799433 47 H 5.843154 9.662285 11.438433 3.490119 8.908817 48 H 4.840441 7.591777 9.740567 3.495447 7.202441 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525415 2.530785 0.000000 14 C 1.531071 3.902969 3.078121 0.000000 15 C 1.505245 2.900887 3.871850 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840876 4.487818 17 C 3.564621 3.644592 1.396942 3.624535 4.915841 18 C 3.674173 4.430579 5.906454 4.277755 2.220352 19 C 4.441622 4.406378 2.451469 4.858867 5.824875 20 C 4.739306 4.810590 2.442033 4.682429 6.167719 21 C 4.904418 2.535390 3.620235 6.122293 5.429752 22 C 3.914605 4.574185 6.191602 4.755691 2.439139 23 C 5.071455 5.093525 2.798980 5.190303 6.526999 24 C 4.937444 5.543354 7.039900 5.328395 3.582639 25 C 5.643583 3.476210 4.234976 6.569863 6.144496 26 C 6.169194 6.689506 8.337944 6.600717 4.730885 27 C 5.212649 5.777943 7.045870 5.373716 4.116128 28 C 7.358903 7.810947 9.438492 7.674811 5.977201 29 C 6.574465 7.043179 8.314330 6.644292 5.501768 30 C 7.539534 7.971541 9.434564 7.699998 6.305959 31 C 8.913910 9.291602 10.732728 9.006071 7.716908 32 H 1.094751 2.823941 2.626617 2.153542 2.108741 33 H 2.796537 1.093134 3.465573 4.139314 2.570708 34 H 2.763994 1.090055 2.831465 4.235992 3.112280 35 H 2.163327 4.173767 3.550881 1.090814 2.739573 36 H 2.172414 4.241507 2.706804 1.093046 3.441654 37 H 2.165124 4.702848 4.018023 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774719 3.745177 39 H 3.748192 3.875578 2.128540 3.623737 4.939888 40 H 5.154346 5.089975 3.427464 5.639900 6.465342 41 H 5.621763 5.719648 3.427543 5.384587 7.025903 42 H 5.094102 2.876376 3.923209 6.399911 5.613210 43 H 4.949478 5.453534 7.193325 5.796512 3.499383 44 H 6.491989 4.459096 5.035334 7.285575 6.982859 45 H 6.358058 6.877022 8.610101 6.906329 4.863030 46 H 4.554669 5.167778 6.194152 4.614021 3.703125 47 H 8.300481 8.719275 10.425322 8.649502 6.876042 48 H 7.036414 7.468364 8.560259 6.974971 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638264 6.819230 0.000000 19 C 1.385093 2.783140 7.997597 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749324 4.310706 6.805428 4.513118 4.996279 22 C 6.654341 7.295809 1.373546 8.005630 8.559618 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910141 7.797608 1.470274 9.262294 9.166515 25 C 4.891068 4.357394 7.234399 5.566052 5.089746 26 C 9.125706 9.157979 2.511752 10.491465 10.523050 27 C 8.103107 7.571862 2.480184 9.406858 8.945050 28 C 10.318569 10.149674 3.780782 11.677291 11.528210 29 C 9.422728 8.738918 3.760231 10.709517 10.101957 30 C 10.458630 9.968725 4.274034 11.783279 11.343956 31 C 11.803145 11.185468 5.703488 13.113480 12.551173 32 H 2.739080 3.840403 4.309393 3.964933 4.806063 33 H 4.138074 4.493652 3.601871 5.471381 5.750682 34 H 2.892992 4.130120 4.760243 4.172762 5.125796 35 H 4.573139 3.844178 4.086319 5.594159 4.999570 36 H 3.385474 2.992912 5.344238 4.165933 3.840263 37 H 4.555328 4.623508 4.298521 5.515396 5.570462 38 H 4.028242 2.921367 4.919090 5.086809 4.241243 39 H 3.350485 1.084195 6.610226 3.867241 2.150578 40 H 2.153236 3.866448 8.647868 1.083359 3.410567 41 H 3.841985 2.166063 8.924251 3.399966 1.084112 42 H 3.673537 4.796438 7.078557 4.364092 5.360517 43 H 7.572296 8.335513 2.219037 8.912426 9.585647 44 H 5.780116 4.911286 7.940740 6.351339 5.550903 45 H 9.253185 9.552987 2.745352 10.620588 10.891502 46 H 7.335028 6.607424 2.664309 8.594646 7.969986 47 H 11.252821 11.181908 4.657736 12.619986 12.558922 48 H 9.759404 8.818150 4.628111 10.991995 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867509 0.000000 23 C 5.063324 8.846821 0.000000 24 C 7.785986 2.540563 9.801302 0.000000 25 C 2.087619 7.659432 5.630182 7.912463 0.000000 26 C 8.847602 3.033577 11.104909 1.402816 9.047169 27 C 7.918392 3.774905 9.755221 1.402566 7.686433 28 C 9.873857 4.416549 12.207277 2.425100 9.858100 29 C 9.047694 4.958018 10.988540 2.425083 8.621112 30 C 9.970192 5.223011 12.161123 2.803999 9.669373 31 C 11.190863 6.628979 13.430964 4.233473 10.738223 32 H 4.946822 4.215608 4.831416 5.688061 6.037825 33 H 3.207407 3.818880 6.134440 4.615501 3.868703 34 H 2.649754 4.587631 5.116980 6.016616 4.136122 35 H 6.394350 4.860303 5.746457 4.886346 6.514143 36 H 6.149237 5.780912 4.332979 6.391121 6.576132 37 H 7.005731 4.634496 5.942486 5.357889 7.589637 38 H 3.681415 5.662952 5.141184 5.599644 3.149106 39 H 4.699363 7.278298 3.375277 7.419478 4.306511 40 H 5.019339 8.504629 2.161952 9.976469 6.308736 41 H 5.786048 9.433605 2.144037 9.841829 5.563829 42 H 1.081225 6.933367 5.151067 8.175961 3.147224 43 H 7.604798 1.080540 9.817459 2.949981 8.465640 44 H 3.132856 8.480312 6.223485 8.477112 1.081300 45 H 9.022540 2.738776 11.351466 2.164044 9.449635 46 H 7.295077 4.034303 8.845745 2.145320 6.955566 47 H 10.738617 5.079315 13.199936 3.408909 10.783006 48 H 9.356916 5.899336 11.139327 3.408914 8.699772 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810711 6.135814 8.077100 7.514727 8.391473 33 H 5.711228 4.899690 6.804169 6.136546 6.993223 34 H 7.054637 6.459452 8.268185 7.765108 8.588217 35 H 6.218222 4.678515 7.157654 5.863383 7.011520 36 H 7.681728 6.358356 8.739060 7.596734 8.708135 37 H 6.509753 5.556634 7.608127 6.806815 7.743863 38 H 6.931567 5.233659 7.778657 6.305999 7.511921 39 H 8.809207 7.014400 9.693012 8.088989 9.378343 40 H 11.146720 10.229900 12.381611 11.559995 12.577634 41 H 11.223122 9.490945 12.155846 10.570247 11.864582 42 H 9.169129 8.471442 10.276715 9.657483 10.504905 43 H 2.928297 4.320989 4.264207 5.322741 5.305432 44 H 9.610192 8.099938 10.308253 8.911013 9.992279 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308589 3.266095 0.000000 34 H 9.947855 2.613181 1.780647 0.000000 35 H 8.253548 3.059570 4.236402 4.734747 0.000000 36 H 9.986906 2.501909 4.709838 4.536122 1.776806 37 H 9.053720 2.480241 4.848695 4.879248 1.774772 38 H 8.676337 4.034271 2.581472 3.457317 3.469739 39 H 10.526384 4.294644 4.527795 4.586462 3.524163 40 H 13.934609 4.494933 6.149071 4.652555 6.469022 41 H 13.009062 5.783246 6.605273 6.127336 5.557058 42 H 11.772371 4.907619 3.594987 2.551402 6.828961 43 H 6.640985 5.149685 4.662043 5.370424 5.916738 44 H 10.962664 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844985 5.921247 7.079233 6.683506 46 H 4.601503 5.562986 4.406953 5.949167 3.821486 47 H 2.673087 8.957344 7.696085 9.110794 8.177087 48 H 2.675442 8.042480 6.624555 8.287289 6.081273 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977009 4.810020 0.000000 39 H 3.128237 4.679202 2.436522 0.000000 40 H 4.977250 6.168507 6.063164 4.950503 0.000000 41 H 4.501196 6.270265 4.793162 2.503317 4.298256 42 H 6.415376 7.181850 4.510659 5.360618 4.650407 43 H 6.817133 5.595805 6.657971 8.339785 9.342861 44 H 7.260022 8.336292 3.674931 4.696785 7.128558 45 H 7.993380 6.720346 7.462437 9.316094 11.186726 46 H 5.525640 4.944614 4.318903 5.993789 9.470376 47 H 9.725527 8.521651 8.810708 10.751663 13.286365 48 H 7.841986 7.221318 6.389045 8.062059 11.900620 41 42 43 44 45 41 H 0.000000 42 H 6.239360 0.000000 43 H 10.478931 7.598378 0.000000 44 H 5.837704 4.163681 9.288366 0.000000 45 H 11.662571 9.220957 2.269547 10.095518 0.000000 46 H 8.469991 7.912870 4.787383 7.344774 4.295206 47 H 13.207962 11.094171 4.716705 11.239945 2.456076 48 H 10.513079 10.057208 6.343991 8.868954 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484297 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740786 0.0627396 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0384645388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3274 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2137 1080. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000161 -0.000000885 -0.000000542 2 9 0.000000135 -0.000000822 -0.000000195 3 9 -0.000000096 0.000000155 -0.000000226 4 8 0.000000097 0.000000457 0.000000190 5 7 -0.000000127 -0.000000187 0.000000745 6 7 -0.000000084 -0.000000061 -0.000000212 7 7 -0.000000152 0.000000098 0.000001138 8 7 -0.000000194 -0.000000438 0.000001537 9 7 -0.000000175 0.000001008 0.000000184 10 6 -0.000000124 -0.000000037 0.000000074 11 6 0.000000093 -0.000000102 -0.000000550 12 6 0.000000026 -0.000000558 0.000000243 13 6 -0.000000029 -0.000000008 0.000000046 14 6 0.000000036 0.000000342 -0.000000869 15 6 0.000000196 -0.000000292 -0.000000702 16 6 0.000000203 -0.000000350 -0.000000264 17 6 -0.000000086 0.000000496 -0.000000020 18 6 0.000000193 -0.000000303 -0.000000334 19 6 -0.000000204 -0.000000355 -0.000000396 20 6 -0.000000046 0.000000537 -0.000000040 21 6 -0.000000092 -0.000000724 0.000001109 22 6 0.000000085 -0.000000738 -0.000000604 23 6 0.000000209 0.000000105 0.000000079 24 6 -0.000000031 -0.000000003 -0.000000296 25 6 -0.000000084 -0.000000159 0.000001453 26 6 0.000000085 -0.000000200 -0.000000371 27 6 -0.000000052 0.000000509 -0.000000099 28 6 -0.000000063 0.000000037 -0.000000204 29 6 -0.000000117 0.000000740 -0.000000011 30 6 -0.000000022 0.000000528 -0.000000020 31 6 0.000000110 0.000000896 -0.000000038 32 1 0.000000153 -0.000000497 -0.000000649 33 1 -0.000000026 -0.000000437 0.000000428 34 1 -0.000000001 -0.000000792 0.000000279 35 1 0.000000058 0.000000597 -0.000000738 36 1 0.000000095 0.000000395 -0.000000903 37 1 0.000000172 0.000000185 -0.000001267 38 1 -0.000000104 0.000000462 0.000000495 39 1 -0.000000107 0.000000788 0.000000129 40 1 0.000000158 -0.000000663 -0.000000267 41 1 -0.000000069 0.000000883 0.000000067 42 1 -0.000000099 -0.000000999 0.000001044 43 1 0.000000168 -0.000001011 -0.000000559 44 1 -0.000000295 0.000000295 0.000001809 45 1 0.000000121 -0.000000596 -0.000000435 46 1 -0.000000018 0.000000676 -0.000000103 47 1 0.000000057 -0.000000135 -0.000000229 48 1 -0.000000116 0.000001161 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000039 Search for a local minimum. Step number 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 22 DE= -2.64D-11 DEPred=-9.42D-12 R= 2.80D+00 Trust test= 2.80D+00 RLast= 5.81D-05 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= -1 0 Eigenvalues --- 0.00121 0.00296 0.00340 0.00396 0.00505 Eigenvalues --- 0.00734 0.00963 0.01275 0.01351 0.01484 Eigenvalues --- 0.01792 0.01851 0.01964 0.02043 0.02062 Eigenvalues --- 0.02125 0.02133 0.02150 0.02163 0.02171 Eigenvalues --- 0.02175 0.02183 0.02202 0.02209 0.02230 Eigenvalues --- 0.02234 0.02248 0.02261 0.02267 0.02277 Eigenvalues --- 0.02468 0.02504 0.02507 0.02879 0.03884 Eigenvalues --- 0.04850 0.04876 0.05438 0.05603 0.05631 Eigenvalues --- 0.05691 0.05827 0.06100 0.06259 0.06513 Eigenvalues --- 0.06908 0.08163 0.08298 0.09443 0.12490 Eigenvalues --- 0.14764 0.15000 0.15936 0.15964 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16014 Eigenvalues --- 0.16056 0.16074 0.16208 0.17066 0.17451 Eigenvalues --- 0.17776 0.18867 0.20117 0.21989 0.22135 Eigenvalues --- 0.22685 0.22783 0.23407 0.24017 0.24098 Eigenvalues --- 0.24267 0.24616 0.24814 0.24950 0.25019 Eigenvalues --- 0.25165 0.25498 0.25830 0.26493 0.26973 Eigenvalues --- 0.27226 0.28460 0.28761 0.29645 0.30936 Eigenvalues --- 0.31810 0.32885 0.33319 0.34435 0.34458 Eigenvalues --- 0.34504 0.34516 0.34790 0.35049 0.35193 Eigenvalues --- 0.35392 0.35408 0.35464 0.35482 0.35528 Eigenvalues --- 0.35601 0.35620 0.35722 0.35901 0.36087 Eigenvalues --- 0.36198 0.41293 0.41635 0.42222 0.42424 Eigenvalues --- 0.42928 0.44255 0.44674 0.45476 0.46036 Eigenvalues --- 0.46623 0.47040 0.47438 0.47508 0.47612 Eigenvalues --- 0.48162 0.48653 0.49101 0.50032 0.51880 Eigenvalues --- 0.53154 0.53851 0.55727 0.56474 0.60810 Eigenvalues --- 0.65023 0.65540 1.26653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.29748036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21387786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 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0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 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3.13193 0.00000 0.00000 -0.00000 -0.00000 3.13193 D84 -0.00892 0.00000 0.00000 -0.00000 -0.00000 -0.00892 D85 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13419 0.00000 0.00000 0.00000 0.00000 -3.13419 D87 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D89 -3.03676 0.00000 0.00000 0.00001 0.00001 -3.03674 D90 0.10566 0.00000 0.00000 0.00001 0.00001 0.10567 D91 0.11071 0.00000 0.00000 0.00002 0.00002 0.11073 D92 -3.03006 0.00000 0.00000 0.00002 0.00002 -3.03004 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D95 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D98 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D99 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D100 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 -0.00000 0.00000 0.00000 0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 0.00000 0.00000 0.01445 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.368534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735736 2.573460 2 9 0 -3.567711 -1.080788 1.756228 3 9 0 -7.015171 -1.102648 -1.407317 4 8 0 -0.869541 0.254820 -1.276638 5 7 0 -2.101399 2.039942 0.701040 6 7 0 1.542112 -1.029970 0.243580 7 7 0 -1.792093 2.733216 -0.416312 8 7 0 -3.458162 3.759801 0.705517 9 7 0 8.625522 0.997012 -1.659481 10 6 0 -1.554066 -0.222835 -0.148146 11 6 0 -0.890938 -1.577615 0.259579 12 6 0 -1.412755 0.801641 1.002521 13 6 0 -3.035296 -0.462276 -0.472182 14 6 0 -0.803693 -2.531209 -0.935086 15 6 0 0.471254 -1.400498 0.875066 16 6 0 -3.968250 -0.876537 0.479102 17 6 0 -3.517117 -0.278022 -1.770390 18 6 0 2.642938 -0.980776 1.068930 19 6 0 -5.306172 -1.098191 0.197470 20 6 0 -4.851316 -0.488168 -2.104642 21 6 0 -3.097113 2.664170 1.351985 22 6 0 2.394493 -1.330974 2.373638 23 6 0 -5.726278 -0.895026 -1.109074 24 6 0 3.935798 -0.567073 0.504068 25 6 0 -2.635829 3.752547 -0.368714 26 6 0 5.120707 -0.612739 1.253600 27 6 0 3.993182 -0.111732 -0.821286 28 6 0 6.326432 -0.211347 0.702652 29 6 0 5.194603 0.291337 -1.382613 30 6 0 6.371490 0.245323 -0.622797 31 6 0 7.614113 0.659742 -1.195112 32 1 0 -1.539174 -2.019390 1.023192 33 1 0 -0.350873 1.020544 1.141916 34 1 0 -1.825737 0.413266 1.933558 35 1 0 -0.142114 -2.116949 -1.697042 36 1 0 -1.792080 -2.691369 -1.373479 37 1 0 -0.407305 -3.498362 -0.614829 38 1 0 -1.043311 1.214356 -1.337390 39 1 0 -2.808363 0.031726 -2.530129 40 1 0 -5.993344 -1.417615 0.971698 41 1 0 -5.213287 -0.341976 -3.116030 42 1 0 -3.514912 2.294136 2.278034 43 1 0 3.077214 -1.367832 3.210358 44 1 0 -2.648489 4.514063 -1.136270 45 1 0 5.108016 -0.972611 2.277350 46 1 0 3.076921 -0.078929 -1.400255 47 1 0 7.237937 -0.251519 1.289539 48 1 0 5.229489 0.643885 -2.408086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623880 4.273435 6.295122 0.000000 5 N 5.083546 3.605891 6.202112 2.935191 0.000000 6 N 2.562773 5.329256 8.715379 3.126950 4.786314 7 N 5.943751 4.734910 6.555646 2.780956 1.350842 8 N 7.164170 4.954523 6.384340 4.786940 2.190603 9 N 9.356667 12.831962 15.783011 9.531717 11.032978 10 C 3.868405 2.901290 5.673028 1.403647 2.478074 11 C 2.836042 3.106752 6.364775 2.391284 3.840159 12 C 3.680481 2.958960 6.389107 2.405964 1.448624 13 C 5.015979 2.373148 4.138111 2.419064 2.917141 14 C 3.915299 4.121491 6.391107 2.807659 5.025572 15 C 1.752094 4.146311 7.832275 3.027811 4.299472 16 C 5.225331 1.353957 3.590742 3.736922 3.469905 17 C 6.255221 3.617185 3.612230 2.745428 3.672218 18 C 2.539673 6.249363 9.971244 4.400669 5.636383 19 C 6.528651 2.335011 2.344363 4.866963 4.513539 20 C 7.397163 4.111588 2.355019 4.134266 4.671748 21 C 5.965259 3.795996 6.095395 4.204368 1.343442 22 C 1.713746 5.999305 10.143447 5.147152 5.862909 23 C 7.489791 3.592197 1.339141 4.993808 5.003029 24 C 3.981608 7.624595 11.129418 5.190154 6.578988 25 C 7.083954 5.361427 6.620441 4.022213 2.088780 26 C 4.709848 8.715521 12.433826 6.560323 7.713680 27 C 4.973597 8.046723 11.068386 4.897732 6.640113 28 C 6.084225 9.987994 13.536793 7.477763 8.723340 29 C 6.292200 9.408146 12.289117 6.065180 7.786584 30 C 6.770532 10.305632 13.477210 7.270497 8.761453 31 C 8.196128 11.695001 14.736587 8.493703 9.994575 32 H 2.772037 2.352292 6.060886 3.302977 4.110725 33 H 3.292289 3.891146 7.444420 2.589354 2.073134 34 H 3.408398 2.301764 6.355286 3.353323 2.059409 35 H 4.377542 4.973270 6.953535 2.516183 5.183565 36 H 4.786376 3.942322 5.459474 3.088768 5.175385 37 H 3.819850 4.631927 7.073286 3.839014 5.939216 38 H 5.213684 4.605513 6.405974 0.977034 2.440561 39 H 6.463002 4.493011 4.499416 2.319492 3.869520 40 H 6.929776 2.571505 2.608266 5.839984 5.212983 41 H 8.352817 5.195446 2.597134 4.754751 5.470594 42 H 5.868747 3.415433 6.113245 4.877755 2.132966 43 H 2.449011 6.808224 11.101778 6.192173 6.687872 44 H 8.019509 6.365051 7.119608 4.617955 3.129902 45 H 4.442810 8.692037 12.671438 7.061771 7.970941 46 H 4.898032 7.424166 10.143884 3.962478 5.976626 47 H 6.786613 10.847466 14.530951 8.518969 9.634331 48 H 7.114953 9.884671 12.409013 6.215280 8.084402 6 7 8 9 10 6 N 0.000000 7 N 5.070892 0.000000 8 N 6.939599 2.255696 0.000000 9 N 7.609533 10.634217 12.619098 0.000000 10 C 3.223544 2.977719 4.496189 10.363213 0.000000 11 C 2.493974 4.455578 5.939487 10.043630 1.562500 12 C 3.558375 2.426513 3.608685 10.387080 1.547111 13 C 4.667682 3.429264 4.403604 11.811599 1.535048 14 C 3.024198 5.381472 7.022435 10.093720 2.551651 15 C 1.297229 4.886511 6.488277 8.869277 2.556516 16 C 5.517526 4.309031 4.669806 12.910725 2.578575 17 C 5.497027 3.725157 4.736835 12.209902 2.547213 18 C 1.376749 5.972368 7.734892 6.866381 4.435154 19 C 6.848779 5.234994 5.222388 14.210216 3.868332 20 C 6.832541 4.752539 5.280446 13.565732 3.843193 21 C 6.033046 2.198800 1.322379 12.217550 3.600859 22 C 2.313937 6.467531 7.934241 7.778901 4.814404 23 C 7.394415 5.396469 5.486758 14.486440 4.333887 24 C 2.451909 6.674410 8.569310 5.396371 5.539178 25 C 6.379856 1.324081 1.352869 11.665208 4.125836 26 C 3.741733 7.859442 9.644506 4.833329 6.831509 27 C 2.825747 6.459654 8.534777 4.836368 5.589045 28 C 4.875512 8.708214 10.559750 3.510786 7.926301 29 C 4.210826 7.463942 9.553056 3.513664 6.879886 30 C 5.069505 8.536764 10.523214 2.592375 7.953547 31 C 6.464841 9.663464 11.654099 1.162900 9.269876 32 H 3.328824 4.972264 6.097744 10.936931 2.144729 33 H 2.931725 2.727349 4.165239 9.403407 2.158223 34 H 4.035017 3.302301 3.920739 11.067046 2.193609 35 H 2.790010 5.280796 7.162727 9.304279 2.824953 36 H 4.061030 5.508384 6.979660 11.054972 2.766180 37 H 3.260376 6.386675 7.983231 10.143552 3.501704 38 H 3.771058 1.927692 4.060082 9.676638 1.934087 39 H 5.267570 3.577580 4.978975 11.507543 2.704053 40 H 7.580470 6.066835 5.770931 15.048747 4.731674 41 H 7.575997 5.333841 5.874458 13.979523 4.713006 42 H 6.384527 3.228064 2.150396 12.828745 4.008293 43 H 3.357448 7.326764 8.676289 7.751873 5.834323 44 H 7.085296 2.103133 2.148642 11.821451 4.961084 45 H 4.105506 8.282540 9.911901 5.634794 7.129413 46 H 2.441785 5.708205 7.866221 5.657899 4.799431 47 H 5.843153 9.662298 11.438457 3.490120 8.908821 48 H 4.840441 7.591777 9.740571 3.495447 7.202441 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525415 2.530785 0.000000 14 C 1.531071 3.902969 3.078119 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840870 4.487818 17 C 3.564622 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430583 5.906454 4.277754 2.220352 19 C 4.441621 4.406377 2.451469 4.858862 5.824875 20 C 4.739307 4.810589 2.442033 4.682428 6.167719 21 C 4.904416 2.535390 3.620231 6.122290 5.429753 22 C 3.914605 4.574183 6.191601 4.755693 2.439139 23 C 5.071455 5.093524 2.798980 5.190300 6.526999 24 C 4.937444 5.543362 7.039900 5.328393 3.582639 25 C 5.643582 3.476210 4.234975 6.569862 6.144495 26 C 6.169193 6.689518 8.337946 6.600711 4.730885 27 C 5.212649 5.777948 7.045868 5.373717 4.116128 28 C 7.358902 7.810960 9.438493 7.674805 5.977201 29 C 6.574465 7.043186 8.314329 6.644291 5.501768 30 C 7.539533 7.971551 9.434565 7.699994 6.305959 31 C 8.913910 9.291614 10.732729 9.006067 7.716908 32 H 1.094751 2.823938 2.626619 2.153542 2.108741 33 H 2.796537 1.093134 3.465572 4.139316 2.570709 34 H 2.763994 1.090055 2.831464 4.235991 3.112283 35 H 2.163328 4.173768 3.550877 1.090814 2.739574 36 H 2.172414 4.241507 2.706802 1.093046 3.441654 37 H 2.165124 4.702848 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743662 3.774722 3.745174 39 H 3.748195 3.875578 2.128540 3.623741 4.939889 40 H 5.154344 5.089974 3.427464 5.639893 6.465342 41 H 5.621765 5.719647 3.427543 5.384587 7.025903 42 H 5.094100 2.876376 3.923204 6.399907 5.613213 43 H 4.949478 5.453529 7.193324 5.796515 3.499383 44 H 6.491989 4.459096 5.035334 7.285575 6.982857 45 H 6.358056 6.877036 8.610104 6.906322 4.863029 46 H 4.554670 5.167778 6.194148 4.614025 3.703125 47 H 8.300480 8.719289 10.425324 8.649495 6.876041 48 H 7.036414 7.468369 8.560256 6.974972 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638265 6.819229 0.000000 19 C 1.385093 2.783140 7.997598 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749321 4.310699 6.805435 4.513114 4.996272 22 C 6.654342 7.295808 1.373546 8.005631 8.559618 23 C 2.369243 2.387137 8.648400 1.387380 1.386451 24 C 7.910143 7.797606 1.470274 9.262294 9.166513 25 C 4.891069 4.357390 7.234400 5.566053 5.089743 26 C 9.125709 9.157978 2.511752 10.491467 10.523049 27 C 8.103106 7.571859 2.480184 9.406856 8.945046 28 C 10.318572 10.149673 3.780782 11.677294 11.528209 29 C 9.422727 8.738914 3.760231 10.709516 10.101953 30 C 10.458632 9.968722 4.274034 11.783279 11.343953 31 C 11.803147 11.185466 5.703488 13.113481 12.551170 32 H 2.739080 3.840407 4.309393 3.964934 4.806067 33 H 4.138073 4.493652 3.601877 5.471380 5.750681 34 H 2.892991 4.130119 4.760251 4.172761 5.125795 35 H 4.573132 3.844175 4.086319 5.594152 4.999565 36 H 3.385466 2.992914 5.344237 4.165926 3.840263 37 H 4.555325 4.623510 4.298518 5.515393 5.570463 38 H 4.028243 2.921369 4.919086 5.086811 4.241245 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647869 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673532 4.796430 7.078567 4.364085 5.360507 43 H 7.572297 8.335511 2.219036 8.912427 9.585647 44 H 5.780118 4.911283 7.940740 6.351341 5.550901 45 H 9.253190 9.552988 2.745352 10.620592 10.891503 46 H 7.335025 6.607419 2.664309 8.594642 7.969980 47 H 11.252825 11.181908 4.657736 12.619990 12.558921 48 H 9.759402 8.818145 4.628111 10.991992 10.148707 21 22 23 24 25 21 C 0.000000 22 C 6.867509 0.000000 23 C 5.063319 8.846822 0.000000 24 C 7.785996 2.540563 9.801301 0.000000 25 C 2.087619 7.659426 5.630181 7.912468 0.000000 26 C 8.847621 3.033577 11.104909 1.402816 9.047181 27 C 7.918398 3.774904 9.755218 1.402566 7.686433 28 C 9.873877 4.416549 12.207277 2.425100 9.858114 29 C 9.047703 4.958018 10.988537 2.425083 8.621116 30 C 9.970208 5.223011 12.161121 2.803999 9.669384 31 C 11.190881 6.628979 13.430962 4.233473 10.738235 32 H 4.946819 4.215608 4.831418 5.688060 6.037823 33 H 3.207408 3.818875 6.134439 4.615510 3.868703 34 H 2.649754 4.587633 5.116978 6.016626 4.136122 35 H 6.394348 4.860306 5.746450 4.886345 6.514143 36 H 6.149233 5.780913 4.332975 6.391119 6.576132 37 H 7.005729 4.634499 5.942484 5.357884 7.589636 38 H 3.681413 5.662943 5.141187 5.599642 3.149105 39 H 4.699356 7.278296 3.375277 7.419476 4.306506 40 H 5.019336 8.504631 2.161953 9.976470 6.308738 41 H 5.786040 9.433604 2.144037 9.841826 5.563825 42 H 1.081225 6.933371 5.151058 8.175975 3.147224 43 H 7.604795 1.080540 9.817460 2.949981 8.465630 44 H 3.132856 8.480305 6.223485 8.477116 1.081300 45 H 9.022562 2.738778 11.351468 2.164044 9.449651 46 H 7.295075 4.034302 8.845741 2.145321 6.955559 47 H 10.738641 5.079316 13.199937 3.408909 10.783024 48 H 9.356922 5.899335 11.139323 3.408914 8.699773 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454569 1.429475 32 H 6.810710 6.135814 8.077099 7.514726 8.391473 33 H 5.711242 4.899697 6.804184 6.136555 6.993237 34 H 7.054652 6.459458 8.268200 7.765117 8.588230 35 H 6.218217 4.678517 7.157650 5.863383 7.011517 36 H 7.681724 6.358357 8.739055 7.596734 8.708133 37 H 6.509744 5.556633 7.608117 6.806812 7.743856 38 H 6.931568 5.233654 7.778658 6.305996 7.511921 39 H 8.809205 7.014395 9.693010 8.088984 9.378339 40 H 11.146723 10.229898 12.381614 11.559994 12.577635 41 H 11.223120 9.490939 12.155843 10.570242 11.864578 42 H 9.169150 8.471450 10.276738 9.657495 10.504924 43 H 2.928298 4.320988 4.264207 5.322740 5.305431 44 H 9.610202 8.099937 10.308266 8.911015 9.992288 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308604 3.266091 0.000000 34 H 9.947869 2.613178 1.780647 0.000000 35 H 8.253545 3.059570 4.236405 4.734747 0.000000 36 H 9.986903 2.501909 4.709840 4.536120 1.776806 37 H 9.053712 2.480242 4.848696 4.879248 1.774771 38 H 8.676338 4.034271 2.581471 3.457316 3.469741 39 H 10.526381 4.294649 4.527796 4.586461 3.524163 40 H 13.934611 4.494932 6.149070 4.652553 6.469014 41 H 13.009057 5.783250 6.605273 6.127334 5.557054 42 H 11.772392 4.907615 3.594989 2.551402 6.828959 43 H 6.640985 5.149685 4.662035 5.370424 5.916741 44 H 10.962675 6.969926 4.761706 5.188189 7.111027 45 H 4.582913 6.844983 5.921262 7.079249 6.683500 46 H 4.601503 5.562987 4.406955 5.949170 3.821492 47 H 2.673087 8.957342 7.696102 9.110811 8.177081 48 H 2.675442 8.042481 6.624563 8.287295 6.081275 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128245 4.679207 2.436524 0.000000 40 H 4.977240 6.168502 6.063166 4.950504 0.000000 41 H 4.501199 6.270267 4.793165 2.503316 4.298256 42 H 6.415369 7.181847 4.510657 5.360610 4.650401 43 H 6.817135 5.595810 6.657960 8.339782 9.342863 44 H 7.260025 8.336292 3.674930 4.696781 7.128562 45 H 7.993373 6.720333 7.462439 9.316094 11.186731 46 H 5.525644 4.944618 4.318895 5.993783 9.470373 47 H 9.725520 8.521639 8.810710 10.751662 13.286369 48 H 7.841987 7.221317 6.389041 8.062053 11.900618 41 42 43 44 45 41 H 0.000000 42 H 6.239350 0.000000 43 H 10.478930 7.598380 0.000000 44 H 5.837701 4.163681 9.288355 0.000000 45 H 11.662570 9.220983 2.269550 10.095531 0.000000 46 H 8.469984 7.912871 4.787382 7.344766 4.295206 47 H 13.207960 11.094199 4.716706 11.239961 2.456076 48 H 10.513072 10.057216 6.343990 8.868953 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740787 0.0627396 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0385721904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 443. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3042 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 443. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000252 -0.000000914 -0.000000620 2 9 0.000000057 -0.000000830 -0.000000240 3 9 -0.000000070 0.000000151 -0.000000205 4 8 -0.000000094 0.000000367 0.000000110 5 7 -0.000000018 -0.000000260 0.000000746 6 7 0.000000081 -0.000000094 -0.000000423 7 7 -0.000000280 0.000000025 0.000001238 8 7 -0.000000268 -0.000000289 0.000001479 9 7 -0.000000101 0.000001038 0.000000153 10 6 -0.000000062 -0.000000043 0.000000197 11 6 0.000000043 -0.000000142 -0.000000592 12 6 -0.000000035 -0.000000442 0.000000380 13 6 -0.000000003 0.000000007 -0.000000129 14 6 0.000000056 0.000000320 -0.000000889 15 6 -0.000000013 -0.000000240 -0.000000465 16 6 0.000000140 -0.000000355 -0.000000214 17 6 0.000000026 0.000000472 0.000000110 18 6 0.000000165 -0.000000231 -0.000000162 19 6 -0.000000036 -0.000000349 -0.000000269 20 6 -0.000000037 0.000000538 -0.000000039 21 6 0.000000036 -0.000000846 0.000001111 22 6 0.000000105 -0.000000776 -0.000000600 23 6 0.000000111 0.000000124 0.000000004 24 6 0.000000005 -0.000000018 -0.000000307 25 6 -0.000000080 -0.000000079 0.000001457 26 6 0.000000090 -0.000000186 -0.000000365 27 6 -0.000000012 0.000000491 -0.000000131 28 6 -0.000000025 0.000000038 -0.000000185 29 6 -0.000000087 0.000000750 -0.000000007 30 6 0.000000020 0.000000558 -0.000000050 31 6 -0.000000090 0.000000818 0.000000057 32 1 0.000000178 -0.000000493 -0.000000687 33 1 -0.000000071 -0.000000420 0.000000430 34 1 0.000000051 -0.000000770 0.000000209 35 1 0.000000075 0.000000617 -0.000000760 36 1 0.000000094 0.000000409 -0.000000903 37 1 0.000000169 0.000000181 -0.000001250 38 1 -0.000000100 0.000000456 0.000000497 39 1 -0.000000075 0.000000782 0.000000107 40 1 0.000000124 -0.000000661 -0.000000294 41 1 -0.000000089 0.000000884 0.000000034 42 1 -0.000000084 -0.000000982 0.000001014 43 1 0.000000135 -0.000001038 -0.000000616 44 1 -0.000000297 0.000000298 0.000001788 45 1 0.000000112 -0.000000569 -0.000000458 46 1 -0.000000024 0.000000664 -0.000000103 47 1 0.000000034 -0.000000104 -0.000000254 48 1 -0.000000108 0.000001143 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001788 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000032 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 23 DE= 1.77D-11 DEPred=-2.37D-12 R=-7.49D+00 Trust test=-7.49D+00 RLast= 3.76D-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 1 1 0 ITU= 1 -1 0 Eigenvalues --- 0.00113 0.00306 0.00336 0.00385 0.00504 Eigenvalues --- 0.00731 0.00964 0.01276 0.01355 0.01485 Eigenvalues --- 0.01793 0.01860 0.01966 0.02044 0.02062 Eigenvalues --- 0.02125 0.02132 0.02150 0.02164 0.02171 Eigenvalues --- 0.02176 0.02183 0.02202 0.02209 0.02229 Eigenvalues --- 0.02232 0.02245 0.02261 0.02268 0.02277 Eigenvalues --- 0.02467 0.02505 0.02512 0.02879 0.03883 Eigenvalues --- 0.04845 0.04884 0.05449 0.05608 0.05635 Eigenvalues --- 0.05691 0.05821 0.06108 0.06287 0.06517 Eigenvalues --- 0.06925 0.08160 0.08306 0.09441 0.12488 Eigenvalues --- 0.14733 0.15034 0.15943 0.15965 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16058 0.16088 0.16200 0.17044 0.17484 Eigenvalues --- 0.17835 0.18878 0.20050 0.21989 0.22117 Eigenvalues --- 0.22681 0.22786 0.23410 0.24031 0.24106 Eigenvalues --- 0.24251 0.24620 0.24823 0.24942 0.25022 Eigenvalues --- 0.25157 0.25498 0.25832 0.26469 0.26932 Eigenvalues --- 0.27251 0.28432 0.28720 0.29693 0.30860 Eigenvalues --- 0.31857 0.32871 0.33416 0.34439 0.34459 Eigenvalues --- 0.34495 0.34520 0.34791 0.34999 0.35185 Eigenvalues --- 0.35394 0.35408 0.35465 0.35486 0.35534 Eigenvalues --- 0.35583 0.35620 0.35726 0.35903 0.36047 Eigenvalues --- 0.36222 0.41305 0.41667 0.42199 0.42427 Eigenvalues --- 0.42923 0.44230 0.44717 0.45473 0.46060 Eigenvalues --- 0.46619 0.46988 0.47439 0.47513 0.47597 Eigenvalues --- 0.48174 0.48684 0.49111 0.50141 0.51842 Eigenvalues --- 0.53152 0.53887 0.55826 0.56456 0.60764 Eigenvalues --- 0.64995 0.65375 1.26551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.60245890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13350218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05990 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 -0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 -0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 0.00000 0.00000 -0.00000 -0.00000 2.02875 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 -0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 -0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 -0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 -0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 0.00000 0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07318 -0.00000 0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A73 2.07121 0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 -0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13223 -0.00000 0.00000 0.00001 0.00001 3.13224 D5 -2.78680 -0.00000 0.00000 -0.00001 -0.00001 -2.78681 D6 -0.70751 0.00000 0.00000 -0.00001 -0.00001 -0.70752 D7 1.41694 -0.00000 0.00000 -0.00001 -0.00001 1.41693 D8 3.10924 0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99324 0.00000 0.00000 0.00000 0.00000 -0.99324 D11 1.09057 0.00000 0.00000 0.00000 0.00000 1.09057 D12 -3.13076 -0.00000 0.00000 0.00000 0.00000 -3.13076 D13 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 D14 -2.09204 0.00000 0.00000 -0.00000 -0.00000 -2.09205 D15 -0.03018 -0.00000 0.00000 -0.00000 -0.00000 -0.03019 D16 -0.00591 -0.00000 0.00000 -0.00000 -0.00000 -0.00591 D17 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D18 -3.10990 -0.00000 0.00000 0.00000 0.00000 -3.10989 D19 0.03820 0.00000 0.00000 0.00000 0.00000 0.03820 D20 -0.00641 -0.00000 0.00000 -0.00000 -0.00000 -0.00641 D21 -3.12213 -0.00000 0.00000 -0.00000 -0.00000 -3.12213 D22 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D23 -3.13358 0.00000 0.00000 -0.00000 -0.00000 -3.13358 D24 0.00469 -0.00000 0.00000 -0.00000 -0.00000 0.00469 D25 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 0.00813 -0.00000 0.00000 0.00000 0.00000 0.00813 D27 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D30 -0.90413 0.00000 0.00000 0.00000 0.00000 -0.90413 D31 1.26065 0.00000 0.00000 0.00000 0.00000 1.26065 D32 -2.97321 0.00000 0.00000 0.00000 0.00000 -2.97321 D33 -2.97437 0.00000 0.00000 0.00000 0.00000 -2.97437 D34 -0.80959 0.00000 0.00000 0.00000 0.00000 -0.80959 D35 1.23973 0.00000 0.00000 0.00000 0.00000 1.23974 D36 1.19204 -0.00000 0.00000 0.00000 0.00000 1.19204 D37 -2.92637 -0.00000 0.00000 0.00000 0.00000 -2.92636 D38 -0.87704 -0.00000 0.00000 0.00000 0.00000 -0.87704 D39 1.16463 -0.00000 0.00000 0.00000 0.00000 1.16464 D40 -0.91978 0.00000 0.00000 0.00000 0.00000 -0.91978 D41 -3.01955 -0.00000 0.00000 0.00000 0.00000 -3.01954 D42 -3.06798 -0.00000 0.00000 0.00000 0.00000 -3.06797 D43 1.13079 -0.00000 0.00000 0.00000 0.00000 1.13079 D44 -0.96897 -0.00000 0.00000 0.00000 0.00000 -0.96897 D45 -0.96339 0.00000 0.00000 0.00000 0.00000 -0.96338 D46 -3.04780 0.00000 0.00000 0.00000 0.00000 -3.04780 D47 1.13562 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.139687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735745 2.573450 2 9 0 -3.567711 -1.080787 1.756225 3 9 0 -7.015171 -1.102639 -1.407320 4 8 0 -0.869543 0.254831 -1.276638 5 7 0 -2.101399 2.039939 0.701056 6 7 0 1.542114 -1.029973 0.243572 7 7 0 -1.792104 2.733219 -0.416294 8 7 0 -3.458169 3.759793 0.705550 9 7 0 8.625529 0.996996 -1.659480 10 6 0 -1.554067 -0.222831 -0.148147 11 6 0 -0.890938 -1.577614 0.259566 12 6 0 -1.412752 0.801638 1.002525 13 6 0 -3.035296 -0.462270 -0.472183 14 6 0 -0.803691 -2.531198 -0.935106 15 6 0 0.471254 -1.400502 0.875056 16 6 0 -3.968250 -0.876533 0.479100 17 6 0 -3.517117 -0.278014 -1.770391 18 6 0 2.642938 -0.980779 1.068925 19 6 0 -5.306172 -1.098186 0.197467 20 6 0 -4.851316 -0.488158 -2.104643 21 6 0 -3.097112 2.664160 1.352011 22 6 0 2.394490 -1.330981 2.373631 23 6 0 -5.726279 -0.895018 -1.109076 24 6 0 3.935799 -0.567075 0.504066 25 6 0 -2.635844 3.752547 -0.368686 26 6 0 5.120695 -0.612672 1.253623 27 6 0 3.993198 -0.111803 -0.821312 28 6 0 6.326422 -0.211283 0.702676 29 6 0 5.194621 0.291261 -1.382639 30 6 0 6.371495 0.245315 -0.622798 31 6 0 7.614119 0.659729 -1.195112 32 1 0 -1.539174 -2.019396 1.023175 33 1 0 -0.350869 1.020541 1.141916 34 1 0 -1.825726 0.413256 1.933563 35 1 0 -0.142112 -2.116932 -1.697059 36 1 0 -1.792078 -2.691356 -1.373501 37 1 0 -0.407302 -3.498354 -0.614857 38 1 0 -1.043320 1.214366 -1.337387 39 1 0 -2.808364 0.031736 -2.530129 40 1 0 -5.993345 -1.417611 0.971695 41 1 0 -5.213287 -0.341964 -3.116031 42 1 0 -3.514903 2.294120 2.278061 43 1 0 3.077210 -1.367848 3.210351 44 1 0 -2.648511 4.514066 -1.136239 45 1 0 5.107993 -0.972481 2.277395 46 1 0 3.076947 -0.079051 -1.400299 47 1 0 7.237916 -0.251400 1.289582 48 1 0 5.229517 0.643754 -2.408130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741259 4.679046 0.000000 4 O 4.623880 4.273435 6.295121 0.000000 5 N 5.083540 3.605882 6.202113 2.935192 0.000000 6 N 2.562773 5.329259 8.715380 3.126955 4.786318 7 N 5.943750 4.734899 6.555637 2.780956 1.350842 8 N 7.164162 4.954507 6.384334 4.786942 2.190603 9 N 9.356668 12.831965 15.783015 9.531725 11.032990 10 C 3.868402 2.901291 5.673027 1.403647 2.478074 11 C 2.836043 3.106757 6.364774 2.391284 3.840160 12 C 3.680474 2.958959 6.389110 2.405963 1.448624 13 C 5.015975 2.373148 4.138111 2.419063 2.917140 14 C 3.915302 4.121500 6.391107 2.807658 5.025572 15 C 1.752094 4.146313 7.832274 3.027813 4.299472 16 C 5.225328 1.353957 3.590742 3.736922 3.469900 17 C 6.255216 3.617185 3.612230 2.745426 3.672222 18 C 2.539673 6.249363 9.971244 4.400672 5.636382 19 C 6.528647 2.335011 2.344363 4.866962 4.513535 20 C 7.397159 4.111588 2.355019 4.134264 4.671752 21 C 5.965249 3.795982 6.095397 4.204369 1.343442 22 C 1.713746 5.999302 10.143444 5.147152 5.862903 23 C 7.489787 3.592197 1.339141 4.993807 5.003030 24 C 3.981608 7.624596 11.129419 5.190159 6.578989 25 C 7.083950 5.361412 6.620430 4.022214 2.088780 26 C 4.709848 8.715512 12.433822 6.560316 7.713646 27 C 4.973598 8.046736 11.068394 4.897754 6.640159 28 C 6.084225 9.987986 13.536791 7.477758 8.723312 29 C 6.292201 9.408158 12.289125 6.065200 7.786627 30 C 6.770533 10.305635 13.477213 7.270504 8.761461 31 C 8.196129 11.695004 14.736591 8.493710 9.994585 32 H 2.772038 2.352299 6.060882 3.302977 4.110725 33 H 3.292287 3.891147 7.444422 2.589351 2.073134 34 H 3.408386 2.301766 6.355295 3.353323 2.059409 35 H 4.377545 4.973278 6.953537 2.516182 5.183565 36 H 4.786379 3.942333 5.459475 3.088765 5.175386 37 H 3.819854 4.631937 7.073287 3.839013 5.939216 38 H 5.213687 4.605509 6.405966 0.977034 2.440564 39 H 6.462999 4.493011 4.499415 2.319491 3.869527 40 H 6.929773 2.571505 2.608265 5.839983 5.212978 41 H 8.352812 5.195446 2.597134 4.754750 5.470600 42 H 5.868731 3.415421 6.113254 4.877756 2.132966 43 H 2.449009 6.808220 11.101774 6.192174 6.687867 44 H 8.019507 6.365035 7.119592 4.617957 3.129902 45 H 4.442810 8.692019 12.671431 7.061755 7.970876 46 H 4.898034 7.424190 10.143896 3.962519 5.976712 47 H 6.786613 10.847452 14.530946 8.518958 9.634283 48 H 7.114955 9.884691 12.409025 6.215309 8.084473 6 7 8 9 10 6 N 0.000000 7 N 5.070902 0.000000 8 N 6.939604 2.255696 0.000000 9 N 7.609533 10.634240 12.619120 0.000000 10 C 3.223547 2.977717 4.496188 10.363218 0.000000 11 C 2.493974 4.455578 5.939486 10.043630 1.562500 12 C 3.558375 2.426513 3.608685 10.387085 1.547112 13 C 4.667683 3.429257 4.403600 11.811604 1.535047 14 C 3.024196 5.381470 7.022434 10.093715 2.551652 15 C 1.297229 4.886515 6.488277 8.869277 2.556516 16 C 5.517529 4.309020 4.669795 12.910729 2.578574 17 C 5.497027 3.725154 4.736839 12.209907 2.547212 18 C 1.376750 5.972374 7.734893 6.866381 4.435154 19 C 6.848781 5.234983 5.222377 14.210220 3.868332 20 C 6.832542 4.752533 5.280448 13.565737 3.843193 21 C 6.033048 2.198799 1.322379 12.217563 3.600858 22 C 2.313936 6.467533 7.934236 7.778902 4.814401 23 C 7.394417 5.396460 5.486753 14.486444 4.333887 24 C 2.451910 6.674420 8.569315 5.396371 5.539180 25 C 6.379865 1.324081 1.352869 11.665236 4.125834 26 C 3.741736 7.859415 9.644467 4.833329 6.831499 27 C 2.825743 6.459714 8.534836 4.836369 5.589062 28 C 4.875514 8.708194 10.559720 3.510786 7.926294 29 C 4.210823 7.464000 9.553116 3.513664 6.879901 30 C 5.069505 8.536783 10.523230 2.592375 7.953551 31 C 6.464840 9.663485 11.654119 1.162900 9.269880 32 H 3.328824 4.972263 6.097742 10.936931 2.144729 33 H 2.931725 2.727351 4.165241 9.403409 2.158222 34 H 4.035012 3.302301 3.920739 11.067044 2.193610 35 H 2.790009 5.280796 7.162728 9.304273 2.824953 36 H 4.061029 5.508381 6.979659 11.054966 2.766180 37 H 3.260372 6.386674 7.983230 10.143542 3.501705 38 H 3.771068 1.927694 4.060084 9.676655 1.934086 39 H 5.267570 3.577582 4.978984 11.507548 2.704053 40 H 7.580472 6.066822 5.770915 15.048751 4.731674 41 H 7.575997 5.333838 5.874464 13.979528 4.713005 42 H 6.384524 3.228064 2.150397 12.828751 4.008292 43 H 3.357448 7.326768 8.676284 7.751877 5.834321 44 H 7.085308 2.103133 2.148642 11.821487 4.961082 45 H 4.105513 8.282482 9.911824 5.634793 7.129395 46 H 2.441778 5.708309 7.866325 5.657899 4.799463 47 H 5.843156 9.662258 11.438400 3.490119 8.908807 48 H 4.840437 7.591867 9.740667 3.495448 7.202465 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525415 2.530786 0.000000 14 C 1.531071 3.902969 3.078120 0.000000 15 C 1.505245 2.900887 3.871850 2.486090 0.000000 16 C 3.163789 3.101742 1.395333 3.840876 4.487819 17 C 3.564619 3.644594 1.396942 3.624531 4.915839 18 C 3.674173 4.430579 5.906454 4.277755 2.220352 19 C 4.441622 4.406379 2.451469 4.858867 5.824875 20 C 4.739304 4.810592 2.442033 4.682425 6.167717 21 C 4.904415 2.535389 3.620231 6.122290 5.429751 22 C 3.914605 4.574176 6.191598 4.755694 2.439139 23 C 5.071454 5.093527 2.798981 5.190301 6.526998 24 C 4.937444 5.543359 7.039901 5.328392 3.582640 25 C 5.643582 3.476210 4.234968 6.569861 6.144498 26 C 6.169197 6.689488 8.337939 6.600730 4.730887 27 C 5.212646 5.777979 7.045881 5.373692 4.116126 28 C 7.358905 7.810936 9.438488 7.674819 5.977203 29 C 6.574462 7.043214 8.314341 6.644269 5.501767 30 C 7.539533 7.971553 9.434568 7.699990 6.305959 31 C 8.913910 9.291617 10.732733 9.006062 7.716908 32 H 1.094751 2.823940 2.626617 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139314 2.570710 34 H 2.763994 1.090055 2.831469 4.235993 3.112278 35 H 2.163328 4.173767 3.550879 1.090814 2.739574 36 H 2.172414 4.241508 2.706804 1.093046 3.441654 37 H 2.165123 4.702848 4.018023 1.093194 2.718949 38 H 3.220036 2.404582 2.743657 3.774719 3.745180 39 H 3.748190 3.875581 2.128540 3.623733 4.939887 40 H 5.154346 5.089975 3.427464 5.639900 6.465343 41 H 5.621761 5.719650 3.427543 5.384582 7.025901 42 H 5.094098 2.876375 3.923207 6.399907 5.613207 43 H 4.949478 5.453523 7.193320 5.796516 3.499383 44 H 6.491988 4.459096 5.035325 7.285573 6.982861 45 H 6.358065 6.876983 8.610090 6.906357 4.863035 46 H 4.554663 5.167840 6.194172 4.613977 3.703121 47 H 8.300484 8.719251 10.425314 8.649518 6.876044 48 H 7.036409 7.468416 8.560275 6.974935 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638265 6.819228 0.000000 19 C 1.385093 2.783140 7.997598 0.000000 20 C 2.757965 1.391392 8.153407 2.424611 0.000000 21 C 3.749315 4.310705 6.805431 4.513110 4.996278 22 C 6.654339 7.295804 1.373545 8.005628 8.559615 23 C 2.369243 2.387137 8.648400 1.387380 1.386452 24 C 7.910144 7.797607 1.470274 9.262295 9.166514 25 C 4.891056 4.357389 7.234406 5.566039 5.089739 26 C 9.125702 9.157973 2.511752 10.491461 10.523045 27 C 8.103118 7.571870 2.480184 9.406867 8.945055 28 C 10.318566 10.149669 3.780783 11.677289 11.528206 29 C 9.422739 8.738925 3.760231 10.709526 10.101962 30 C 10.458635 9.968726 4.274034 11.783282 11.343956 31 C 11.803150 11.185470 5.703488 13.113484 12.551174 32 H 2.739081 3.840402 4.309394 3.964934 4.806061 33 H 4.138074 4.493651 3.601873 5.471381 5.750682 34 H 2.892996 4.130125 4.760241 4.172768 5.125803 35 H 4.573138 3.844172 4.086320 5.594157 4.999564 36 H 3.385474 2.992909 5.344238 4.165932 3.840259 37 H 4.555330 4.623505 4.298519 5.515397 5.570458 38 H 4.028237 2.921363 4.919095 5.086804 4.241238 39 H 3.350485 1.084195 6.610224 3.867241 2.150577 40 H 2.153236 3.866448 8.647870 1.083359 3.410567 41 H 3.841984 2.166063 8.924248 3.399966 1.084113 42 H 3.673530 4.796440 7.078557 4.364087 5.360519 43 H 7.572294 8.335508 2.219037 8.912423 9.585643 44 H 5.780103 4.911279 7.940749 6.351323 5.550892 45 H 9.253175 9.552978 2.745354 10.620581 10.891495 46 H 7.335047 6.607438 2.664309 8.594660 7.969996 47 H 11.252814 11.181900 4.657737 12.619981 12.558915 48 H 9.759420 8.818162 4.628111 10.992008 10.148721 21 22 23 24 25 21 C 0.000000 22 C 6.867500 0.000000 23 C 5.063320 8.846819 0.000000 24 C 7.785996 2.540563 9.801302 0.000000 25 C 2.087619 7.659426 5.630171 7.912479 0.000000 26 C 8.847580 3.033576 11.104905 1.402817 9.047150 27 C 7.918446 3.774907 9.755227 1.402566 7.686498 28 C 9.873844 4.416549 12.207274 2.425100 9.858091 29 C 9.047750 4.958020 10.988546 2.425083 8.621181 30 C 9.970215 5.223013 12.161125 2.803999 9.669405 31 C 11.190891 6.628981 13.430966 4.233473 10.738260 32 H 4.946817 4.215609 4.831415 5.688061 6.037821 33 H 3.207409 3.818871 6.134441 4.615507 3.868705 34 H 2.649753 4.587619 5.116986 6.016618 4.136121 35 H 6.394348 4.860308 5.746453 4.886345 6.514143 36 H 6.149234 5.780914 4.332977 6.391119 6.576129 37 H 7.005728 4.634502 5.942485 5.357883 7.589635 38 H 3.681416 5.662948 5.141180 5.599653 3.149107 39 H 4.699366 7.278293 3.375277 7.419478 4.306511 40 H 5.019328 8.504628 2.161952 9.976471 6.308721 41 H 5.786050 9.433600 2.144037 9.841827 5.563824 42 H 1.081225 6.933355 5.151066 8.175968 3.147224 43 H 7.604786 1.080540 9.817456 2.949982 8.465632 44 H 3.132856 8.480308 6.223470 8.477130 1.081300 45 H 9.022485 2.738774 11.351460 2.164044 9.449584 46 H 7.295164 4.034306 8.845756 2.145320 6.955670 47 H 10.738584 5.079314 13.199930 3.408909 10.782976 48 H 9.357000 5.899339 11.139337 3.408915 8.699875 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721030 2.453248 2.454569 1.429475 32 H 6.810714 6.135811 8.077103 7.514723 8.391473 33 H 5.711207 4.899733 6.804156 6.136586 6.993237 34 H 7.054617 6.459481 8.268171 7.765137 8.588226 35 H 6.218237 4.678489 7.157664 5.863358 7.011513 36 H 7.681741 6.358335 8.739068 7.596713 8.708129 37 H 6.509772 5.556595 7.608138 6.806777 7.743849 38 H 6.931558 5.233696 7.778652 6.306035 7.511936 39 H 8.809201 7.014406 9.693008 8.088995 9.378344 40 H 11.146717 10.229909 12.381609 11.560004 12.577638 41 H 11.223117 9.490947 12.155842 10.570249 11.864581 42 H 9.169104 8.471490 10.276699 9.657534 10.504924 43 H 2.928294 4.320994 4.264207 5.322746 5.305435 44 H 9.610174 8.100009 10.308247 8.911089 9.992315 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308605 3.266096 0.000000 34 H 9.947866 2.613181 1.780647 0.000000 35 H 8.253540 3.059570 4.236401 4.734747 0.000000 36 H 9.986898 2.501908 4.709839 4.536124 1.776806 37 H 9.053703 2.480242 4.848695 4.879249 1.774771 38 H 8.676354 4.034271 2.581472 3.457318 3.469739 39 H 10.526386 4.294643 4.527795 4.586467 3.524156 40 H 13.934614 4.494934 6.149072 4.652559 6.469020 41 H 13.009061 5.783244 6.605273 6.127342 5.557051 42 H 11.772395 4.907613 3.594987 2.551400 6.828959 43 H 6.640988 5.149685 4.662033 5.370410 5.916742 44 H 10.962707 6.969923 4.761708 5.188189 7.111026 45 H 4.582912 6.844992 5.921201 7.079192 6.683536 46 H 4.601503 5.562979 4.407026 5.949219 3.821435 47 H 2.673087 8.957348 7.696057 9.110768 8.177105 48 H 2.675443 8.042475 6.624614 8.287333 6.081234 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977010 4.810021 0.000000 39 H 3.128235 4.679198 2.436520 0.000000 40 H 4.977249 6.168510 6.063160 4.950503 0.000000 41 H 4.501192 6.270260 4.793158 2.503316 4.298256 42 H 6.415372 7.181846 4.510659 5.360622 4.650399 43 H 6.817136 5.595811 6.657967 8.339780 9.342859 44 H 7.260019 8.336290 3.674931 4.696783 7.128541 45 H 7.993407 6.720389 7.462413 9.316085 11.186719 46 H 5.525601 4.944547 4.318969 5.993803 9.470390 47 H 9.725543 8.521676 8.810693 10.751656 13.286360 48 H 7.841952 7.221261 6.389099 8.062070 11.900633 41 42 43 44 45 41 H 0.000000 42 H 6.239365 0.000000 43 H 10.478926 7.598363 0.000000 44 H 5.837695 4.163681 9.288361 0.000000 45 H 11.662565 9.220901 2.269538 10.095467 0.000000 46 H 8.469997 7.912948 4.787389 7.344884 4.295206 47 H 13.207956 11.094137 4.716703 11.239916 2.456075 48 H 10.513084 10.057284 6.343997 8.869067 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0385348696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2157. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2157. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1476 494. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 -0.000000069 -0.000000904 -0.000000709 2 9 0.000000115 -0.000000835 -0.000000230 3 9 -0.000000187 0.000000132 -0.000000226 4 8 0.000000034 0.000000393 0.000000032 5 7 -0.000000635 -0.000000179 0.000000995 6 7 -0.000000233 -0.000000152 -0.000000077 7 7 0.000000168 0.000000147 0.000000912 8 7 -0.000000007 -0.000000682 0.000001660 9 7 -0.000000358 0.000000947 0.000000260 10 6 0.000000107 -0.000000111 0.000000126 11 6 0.000000230 -0.000000174 -0.000000474 12 6 0.000000084 -0.000000503 0.000000097 13 6 -0.000000163 0.000000025 -0.000000205 14 6 0.000000061 0.000000252 -0.000000943 15 6 0.000000338 -0.000000105 -0.000000640 16 6 0.000000199 -0.000000385 -0.000000002 17 6 -0.000000107 0.000000514 -0.000000033 18 6 0.000000009 -0.000000197 -0.000000632 19 6 -0.000000235 -0.000000349 -0.000000377 20 6 -0.000000156 0.000000491 0.000000030 21 6 0.000000027 -0.000000616 0.000001053 22 6 0.000000155 -0.000000789 -0.000000373 23 6 0.000000424 0.000000195 -0.000000095 24 6 0.000000166 -0.000000036 -0.000000269 25 6 -0.000000330 -0.000000108 0.000001544 26 6 0.000000223 -0.000000098 -0.000000452 27 6 -0.000000036 0.000000534 -0.000000208 28 6 -0.000000244 0.000000001 -0.000000348 29 6 0.000000157 0.000000756 0.000000212 30 6 -0.000000110 0.000000530 -0.000000107 31 6 0.000000165 0.000000931 -0.000000053 32 1 0.000000155 -0.000000518 -0.000000601 33 1 0.000000031 -0.000000383 0.000000468 34 1 -0.000000075 -0.000000872 0.000000311 35 1 0.000000024 0.000000614 -0.000000698 36 1 0.000000091 0.000000407 -0.000000913 37 1 0.000000130 0.000000227 -0.000001271 38 1 -0.000000036 0.000000510 0.000000552 39 1 -0.000000063 0.000000778 0.000000186 40 1 0.000000159 -0.000000678 -0.000000247 41 1 -0.000000058 0.000000876 0.000000111 42 1 -0.000000121 -0.000000922 0.000000932 43 1 0.000000286 -0.000001021 -0.000000483 44 1 -0.000000283 0.000000304 0.000001776 45 1 0.000000103 -0.000000654 -0.000000381 46 1 -0.000000060 0.000000696 -0.000000102 47 1 0.000000074 -0.000000148 -0.000000220 48 1 -0.000000146 0.000001158 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001776 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000074 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 24 DE= -4.09D-11 DEPred=-1.14D-11 R= 3.59D+00 Trust test= 3.59D+00 RLast= 1.32D-04 DXMaxT set to 6.31D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 -1 0 Eigenvalues --- 0.00108 0.00297 0.00335 0.00391 0.00506 Eigenvalues --- 0.00723 0.00962 0.01282 0.01357 0.01485 Eigenvalues --- 0.01792 0.01855 0.01965 0.02044 0.02062 Eigenvalues --- 0.02125 0.02133 0.02150 0.02163 0.02171 Eigenvalues --- 0.02175 0.02184 0.02202 0.02210 0.02230 Eigenvalues --- 0.02236 0.02254 0.02262 0.02268 0.02277 Eigenvalues --- 0.02470 0.02506 0.02515 0.02881 0.03881 Eigenvalues --- 0.04858 0.04881 0.05443 0.05600 0.05626 Eigenvalues --- 0.05688 0.05823 0.06131 0.06279 0.06515 Eigenvalues --- 0.06920 0.08155 0.08302 0.09433 0.12522 Eigenvalues --- 0.14709 0.15083 0.15957 0.15964 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16017 Eigenvalues --- 0.16043 0.16107 0.16188 0.16991 0.17526 Eigenvalues --- 0.17827 0.18866 0.20168 0.21981 0.22084 Eigenvalues --- 0.22697 0.22772 0.23400 0.24049 0.24101 Eigenvalues --- 0.24237 0.24622 0.24811 0.24923 0.25014 Eigenvalues --- 0.25147 0.25533 0.25830 0.26449 0.26852 Eigenvalues --- 0.27257 0.28485 0.28736 0.29719 0.30874 Eigenvalues --- 0.31854 0.32929 0.33460 0.34447 0.34459 Eigenvalues --- 0.34495 0.34517 0.34794 0.35035 0.35179 Eigenvalues --- 0.35394 0.35408 0.35472 0.35487 0.35533 Eigenvalues --- 0.35589 0.35623 0.35731 0.35888 0.36083 Eigenvalues --- 0.36227 0.41282 0.41668 0.42198 0.42450 Eigenvalues --- 0.42916 0.44128 0.44716 0.45489 0.46060 Eigenvalues --- 0.46631 0.46868 0.47424 0.47503 0.47573 Eigenvalues --- 0.48183 0.48707 0.49158 0.50209 0.51980 Eigenvalues --- 0.53173 0.53886 0.55812 0.56439 0.60705 Eigenvalues --- 0.65051 0.65576 1.26618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.45482906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40180 0.59820 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 -0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 0.00000 2.50215 R13 2.49893 -0.00000 -0.00000 0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 -0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 -0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 -0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 -0.00000 0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 -0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05990 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 -0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 -0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 -0.00000 0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 -0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 -0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 -0.00000 0.00000 -0.00000 2.65047 R42 2.04336 0.00000 -0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 -0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 -0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 -0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 -0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 -0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 -0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 -0.00000 0.00000 1.93258 A12 1.91911 0.00000 -0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 -0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 -0.00000 0.00000 -0.00000 1.97006 A17 1.85522 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 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.823698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735741 2.573455 2 9 0 -3.567710 -1.080790 1.756227 3 9 0 -7.015173 -1.102645 -1.407314 4 8 0 -0.869543 0.254823 -1.276640 5 7 0 -2.101400 2.039941 0.701044 6 7 0 1.542113 -1.029971 0.243577 7 7 0 -1.792097 2.733217 -0.416307 8 7 0 -3.458162 3.759800 0.705529 9 7 0 8.625526 0.997007 -1.659478 10 6 0 -1.554067 -0.222834 -0.148147 11 6 0 -0.890938 -1.577615 0.259573 12 6 0 -1.412755 0.801640 1.002521 13 6 0 -3.035297 -0.462275 -0.472182 14 6 0 -0.803691 -2.531204 -0.935096 15 6 0 0.471254 -1.400499 0.875061 16 6 0 -3.968250 -0.876537 0.479102 17 6 0 -3.517119 -0.278019 -1.770390 18 6 0 2.642938 -0.980777 1.068928 19 6 0 -5.306172 -1.098190 0.197471 20 6 0 -4.851319 -0.488164 -2.104641 21 6 0 -3.097111 2.664168 1.351994 22 6 0 2.394491 -1.330978 2.373635 23 6 0 -5.726280 -0.895023 -1.109073 24 6 0 3.935799 -0.567074 0.504067 25 6 0 -2.635834 3.752547 -0.368705 26 6 0 5.120702 -0.612713 1.253610 27 6 0 3.993189 -0.111760 -0.821296 28 6 0 6.326428 -0.211322 0.702663 29 6 0 5.194611 0.291308 -1.382622 30 6 0 6.371493 0.245320 -0.622796 31 6 0 7.614116 0.659738 -1.195110 32 1 0 -1.539173 -2.019394 1.023184 33 1 0 -0.350872 1.020543 1.141915 34 1 0 -1.825734 0.413263 1.933559 35 1 0 -0.142113 -2.116941 -1.697051 36 1 0 -1.792079 -2.691364 -1.373490 37 1 0 -0.407302 -3.498358 -0.614843 38 1 0 -1.043315 1.214359 -1.337390 39 1 0 -2.808366 0.031730 -2.530129 40 1 0 -5.993344 -1.417615 0.971700 41 1 0 -5.213291 -0.341971 -3.116028 42 1 0 -3.514907 2.294133 2.278044 43 1 0 3.077212 -1.367841 3.210355 44 1 0 -2.648496 4.514065 -1.136260 45 1 0 5.108007 -0.972560 2.277368 46 1 0 3.076933 -0.078976 -1.400272 47 1 0 7.237929 -0.251472 1.289557 48 1 0 5.229501 0.643834 -2.408102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741260 4.679046 0.000000 4 O 4.623881 4.273435 6.295122 0.000000 5 N 5.083545 3.605890 6.202112 2.935192 0.000000 6 N 2.562773 5.329257 8.715381 3.126954 4.786316 7 N 5.943751 4.734908 6.555643 2.780956 1.350842 8 N 7.164167 4.954521 6.384341 4.786941 2.190603 9 N 9.356668 12.831963 15.783015 9.531723 11.032983 10 C 3.868404 2.901291 5.673028 1.403647 2.478074 11 C 2.836042 3.106754 6.364775 2.391284 3.840160 12 C 3.680479 2.958960 6.389108 2.405964 1.448624 13 C 5.015977 2.373148 4.138111 2.419064 2.917141 14 C 3.915300 4.121495 6.391109 2.807657 5.025572 15 C 1.752094 4.146311 7.832275 3.027812 4.299472 16 C 5.225328 1.353957 3.590743 3.736922 3.469904 17 C 6.255219 3.617185 3.612230 2.745427 3.672219 18 C 2.539673 6.249362 9.971245 4.400673 5.636383 19 C 6.528648 2.335011 2.344363 4.866963 4.513538 20 C 7.397161 4.111588 2.355019 4.134265 4.671749 21 C 5.965256 3.795995 6.095397 4.204369 1.343442 22 C 1.713746 5.999302 10.143446 5.147154 5.862908 23 C 7.489788 3.592197 1.339141 4.993808 5.003029 24 C 3.981608 7.624595 11.129420 5.190159 6.578989 25 C 7.083953 5.361425 6.620439 4.022213 2.088780 26 C 4.709848 8.715517 12.433826 6.560322 7.713667 27 C 4.973597 8.046728 11.068392 4.897743 6.640131 28 C 6.084225 9.987990 13.536794 7.477763 8.723329 29 C 6.292200 9.408151 12.289123 6.065190 7.786601 30 C 6.770533 10.305633 13.477214 7.270503 8.761457 31 C 8.196128 11.695002 14.736591 8.493709 9.994579 32 H 2.772037 2.352295 6.060885 3.302977 4.110727 33 H 3.292289 3.891147 7.444420 2.589354 2.073134 34 H 3.408395 2.301764 6.355288 3.353323 2.059409 35 H 4.377543 4.973274 6.953539 2.516181 5.183564 36 H 4.786377 3.942327 5.459477 3.088765 5.175386 37 H 3.819852 4.631932 7.073288 3.839012 5.939216 38 H 5.213686 4.605512 6.405972 0.977034 2.440562 39 H 6.463001 4.493011 4.499415 2.319491 3.869521 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470595 42 H 5.868742 3.415433 6.113250 4.877757 2.132966 43 H 2.449010 6.808221 11.101776 6.192176 6.687873 44 H 8.019509 6.365048 7.119604 4.617956 3.129902 45 H 4.442810 8.692028 12.671436 7.061767 7.970916 46 H 4.898033 7.424176 10.143892 3.962497 5.976660 47 H 6.786613 10.847459 14.530950 8.518967 9.634312 48 H 7.114954 9.884680 12.409021 6.215294 8.084430 6 7 8 9 10 6 N 0.000000 7 N 5.070896 0.000000 8 N 6.939600 2.255695 0.000000 9 N 7.609533 10.634226 12.619104 0.000000 10 C 3.223546 2.977719 4.496189 10.363216 0.000000 11 C 2.493974 4.455578 5.939488 10.043630 1.562500 12 C 3.558375 2.426513 3.608685 10.387082 1.547111 13 C 4.667683 3.429262 4.403605 11.811603 1.535048 14 C 3.024197 5.381470 7.022436 10.093718 2.551651 15 C 1.297229 4.886512 6.488277 8.869277 2.556516 16 C 5.517527 4.309028 4.669805 12.910727 2.578574 17 C 5.497029 3.725156 4.736838 12.209907 2.547212 18 C 1.376750 5.972371 7.734892 6.866381 4.435155 19 C 6.848780 5.234991 5.222388 14.210219 3.868332 20 C 6.832543 4.752536 5.280449 13.565738 3.843193 21 C 6.033046 2.198800 1.322379 12.217553 3.600860 22 C 2.313937 6.467533 7.934239 7.778901 4.814404 23 C 7.394417 5.396466 5.486758 14.486444 4.333887 24 C 2.451910 6.674414 8.569311 5.396371 5.539180 25 C 6.379859 1.324081 1.352869 11.665218 4.125836 26 C 3.741734 7.859432 9.644490 4.833329 6.831506 27 C 2.825746 6.459678 8.534799 4.836368 5.589053 28 C 4.875513 8.708206 10.559736 3.510786 7.926299 29 C 4.210825 7.463965 9.553078 3.513664 6.879893 30 C 5.069505 8.536772 10.523219 2.592375 7.953550 31 C 6.464841 9.663472 11.654105 1.162900 9.269879 32 H 3.328824 4.972265 6.097746 10.936931 2.144730 33 H 2.931725 2.727350 4.165239 9.403408 2.158223 34 H 4.035015 3.302301 3.920739 11.067046 2.193609 35 H 2.790010 5.280794 7.162727 9.304277 2.824952 36 H 4.061030 5.508382 6.979661 11.054969 2.766180 37 H 3.260374 6.386674 7.983232 10.143547 3.501704 38 H 3.771062 1.927692 4.060083 9.676646 1.934086 39 H 5.267572 3.577580 4.978978 11.507549 2.704053 40 H 7.580471 6.066831 5.770929 15.048749 4.731674 41 H 7.575999 5.333839 5.874461 13.979529 4.713006 42 H 6.384526 3.228064 2.150396 12.828746 4.008294 43 H 3.357448 7.326768 8.676288 7.751875 5.834323 44 H 7.085300 2.103133 2.148642 11.821464 4.961084 45 H 4.105509 8.282518 9.911870 5.634793 7.129407 46 H 2.441783 5.708246 7.866261 5.657898 4.799445 47 H 5.843154 9.662283 11.438433 3.490120 8.908816 48 H 4.840440 7.591812 9.740608 3.495447 7.202452 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078120 0.000000 15 C 1.505245 2.900887 3.871850 2.486091 0.000000 16 C 3.163788 3.101741 1.395333 3.840873 4.487818 17 C 3.564622 3.644592 1.396942 3.624535 4.915841 18 C 3.674173 4.430582 5.906455 4.277755 2.220352 19 C 4.441622 4.406377 2.451469 4.858865 5.824875 20 C 4.739306 4.810589 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620233 6.122291 5.429752 22 C 3.914605 4.574181 6.191601 4.755693 2.439139 23 C 5.071455 5.093525 2.798980 5.190302 6.526999 24 C 4.937444 5.543361 7.039902 5.328392 3.582639 25 C 5.643583 3.476210 4.234974 6.569861 6.144496 26 C 6.169195 6.689507 8.337944 6.600719 4.730886 27 C 5.212648 5.777961 7.045875 5.373707 4.116127 28 C 7.358904 7.810951 9.438492 7.674811 5.977201 29 C 6.574464 7.043197 8.314335 6.644282 5.501768 30 C 7.539533 7.971553 9.434568 7.699993 6.305959 31 C 8.913910 9.291615 10.732732 9.006065 7.716908 32 H 1.094751 2.823941 2.626619 2.153542 2.108740 33 H 2.796538 1.093134 3.465572 4.139315 2.570709 34 H 2.763995 1.090055 2.831465 4.235993 3.112282 35 H 2.163328 4.173767 3.550878 1.090814 2.739574 36 H 2.172414 4.241508 2.706803 1.093046 3.441654 37 H 2.165124 4.702849 4.018023 1.093194 2.718950 38 H 3.220035 2.404580 2.743661 3.774719 3.745176 39 H 3.748193 3.875578 2.128540 3.623738 4.939889 40 H 5.154345 5.089974 3.427464 5.639897 6.465342 41 H 5.621764 5.719647 3.427543 5.384587 7.025903 42 H 5.094102 2.876376 3.923207 6.399909 5.613212 43 H 4.949478 5.453529 7.193323 5.796515 3.499383 44 H 6.491989 4.459096 5.035332 7.285574 6.982859 45 H 6.358060 6.877016 8.610099 6.906336 4.863031 46 H 4.554668 5.167803 6.194160 4.614006 3.703124 47 H 8.300481 8.719275 10.425321 8.649504 6.876042 48 H 7.036412 7.468388 8.560266 6.974957 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638265 6.819230 0.000000 19 C 1.385093 2.783140 7.997598 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749322 4.310702 6.805433 4.513115 4.996275 22 C 6.654340 7.295807 1.373545 8.005630 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910143 7.797608 1.470274 9.262295 9.166516 25 C 4.891066 4.357390 7.234402 5.566050 5.089742 26 C 9.125706 9.157978 2.511752 10.491465 10.523049 27 C 8.103112 7.571866 2.480184 9.406862 8.945052 28 C 10.318570 10.149673 3.780782 11.677292 11.528210 29 C 9.422733 8.738921 3.760231 10.709522 10.101960 30 C 10.458634 9.968726 4.274034 11.783282 11.343957 31 C 11.803149 11.185470 5.703488 13.113484 12.551175 32 H 2.739080 3.840405 4.309393 3.964934 4.806065 33 H 4.138073 4.493651 3.601876 5.471380 5.750681 34 H 2.892992 4.130120 4.760248 4.172762 5.125796 35 H 4.573135 3.844175 4.086320 5.594156 4.999566 36 H 3.385471 2.992913 5.344238 4.165930 3.840263 37 H 4.555328 4.623509 4.298518 5.515396 5.570462 38 H 4.028242 2.921367 4.919090 5.086809 4.241243 39 H 3.350485 1.084195 6.610226 3.867241 2.150578 40 H 2.153236 3.866448 8.647869 1.083359 3.410568 41 H 3.841984 2.166063 8.924251 3.399966 1.084112 42 H 3.673535 4.796435 7.078563 4.364089 5.360513 43 H 7.572295 8.335511 2.219036 8.912425 9.585646 44 H 5.780115 4.911282 7.940744 6.351337 5.550899 45 H 9.253184 9.552985 2.745353 10.620588 10.891501 46 H 7.335035 6.607430 2.664309 8.594651 7.969990 47 H 11.252821 11.181907 4.657736 12.619986 12.558921 48 H 9.759411 8.818155 4.628111 10.992001 10.148716 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063321 8.846821 0.000000 24 C 7.785996 2.540563 9.801303 0.000000 25 C 2.087619 7.659427 5.630179 7.912472 0.000000 26 C 8.847604 3.033577 11.104909 1.402816 9.047168 27 C 7.918416 3.774905 9.755224 1.402566 7.686458 28 C 9.873863 4.416549 12.207277 2.425100 9.858105 29 C 9.047721 4.958019 10.988543 2.425083 8.621141 30 C 9.970210 5.223012 12.161125 2.803999 9.669392 31 C 11.190884 6.628980 13.430966 4.233473 10.738244 32 H 4.946821 4.215608 4.831417 5.688060 6.037825 33 H 3.207408 3.818875 6.134439 4.615509 3.868704 34 H 2.649753 4.587629 5.116979 6.016624 4.136121 35 H 6.394348 4.860307 5.746453 4.886345 6.514141 36 H 6.149235 5.780913 4.332978 6.391119 6.576131 37 H 7.005730 4.634499 5.942486 5.357883 7.589636 38 H 3.681414 5.662946 5.141185 5.599647 3.149105 39 H 4.699360 7.278296 3.375277 7.419479 4.306507 40 H 5.019336 8.504628 2.161953 9.976471 6.308735 41 H 5.786044 9.433604 2.144037 9.841829 5.563825 42 H 1.081225 6.933366 5.151063 8.175972 3.147224 43 H 7.604793 1.080540 9.817458 2.949981 8.465633 44 H 3.132856 8.480307 6.223482 8.477121 1.081300 45 H 9.022531 2.738776 11.351465 2.164044 9.449624 46 H 7.295110 4.034304 8.845749 2.145321 6.955602 47 H 10.738618 5.079315 13.199935 3.408909 10.783004 48 H 9.356952 5.899337 11.139331 3.408914 8.699812 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454569 1.429475 32 H 6.810711 6.135813 8.077100 7.514725 8.391473 33 H 5.711229 4.899712 6.804174 6.136568 6.993237 34 H 7.054639 6.459468 8.268190 7.765125 8.588229 35 H 6.218225 4.678506 7.157656 5.863373 7.011516 36 H 7.681730 6.358348 8.739060 7.596726 8.708131 37 H 6.509754 5.556617 7.608124 6.806797 7.743853 38 H 6.931565 5.233672 7.778657 6.306013 7.511928 39 H 8.809206 7.014403 9.693012 8.088992 9.378345 40 H 11.146720 10.229903 12.381612 11.559999 12.577637 41 H 11.223121 9.490946 12.155846 10.570249 11.864583 42 H 9.169131 8.471466 10.276722 9.657510 10.504923 43 H 2.928296 4.320990 4.264207 5.322743 5.305433 44 H 9.610191 8.099965 10.308258 8.911044 9.992298 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308605 3.266094 0.000000 34 H 9.947869 2.613181 1.780647 0.000000 35 H 8.253543 3.059570 4.236403 4.734747 0.000000 36 H 9.986902 2.501909 4.709839 4.536122 1.776806 37 H 9.053708 2.480242 4.848696 4.879250 1.774771 38 H 8.676346 4.034271 2.581472 3.457317 3.469738 39 H 10.526386 4.294646 4.527795 4.586462 3.524161 40 H 13.934613 4.494933 6.149071 4.652554 6.469018 41 H 13.009063 5.783248 6.605273 6.127335 5.557055 42 H 11.772392 4.907618 3.594987 2.551402 6.828960 43 H 6.640986 5.149685 4.662037 5.370421 5.916742 44 H 10.962687 6.969927 4.761707 5.188189 7.111025 45 H 4.582913 6.844986 5.921239 7.079228 6.683514 46 H 4.601503 5.562984 4.406984 5.949190 3.821469 47 H 2.673087 8.957344 7.696085 9.110795 8.177090 48 H 2.675442 8.042478 6.624583 8.287311 6.081259 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977011 4.810020 0.000000 39 H 3.128241 4.679204 2.436522 0.000000 40 H 4.977246 6.168507 6.063164 4.950504 0.000000 41 H 4.501197 6.270266 4.793163 2.503316 4.298257 42 H 6.415373 7.181850 4.510658 5.360615 4.650404 43 H 6.817135 5.595810 6.657964 8.339783 9.342860 44 H 7.260023 8.336291 3.674930 4.696781 7.128557 45 H 7.993386 6.720355 7.462430 9.316092 11.186725 46 H 5.525627 4.944589 4.318925 5.993794 9.470381 47 H 9.725529 8.521653 8.810705 10.751662 13.286365 48 H 7.841974 7.221294 6.389065 8.062064 11.900625 41 42 43 44 45 41 H 0.000000 42 H 6.239356 0.000000 43 H 10.478929 7.598375 0.000000 44 H 5.837699 4.163681 9.288359 0.000000 45 H 11.662570 9.220950 2.269545 10.095506 0.000000 46 H 8.469993 7.912901 4.787385 7.344812 4.295206 47 H 13.207961 11.094173 4.716704 11.239943 2.456075 48 H 10.513081 10.057242 6.343993 8.868997 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740788 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383912358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3564. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2452 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3564. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2281 79. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000105 -0.000000945 -0.000000550 2 9 0.000000112 -0.000000834 -0.000000231 3 9 0.000000001 0.000000160 -0.000000178 4 8 0.000000011 0.000000391 0.000000142 5 7 -0.000000159 -0.000000418 0.000000997 6 7 0.000000034 -0.000000055 -0.000000300 7 7 -0.000000023 0.000000096 0.000000875 8 7 -0.000000079 -0.000000641 0.000001515 9 7 -0.000000144 0.000001024 0.000000170 10 6 -0.000000011 -0.000000055 -0.000000022 11 6 0.000000094 -0.000000167 -0.000000522 12 6 0.000000014 -0.000000536 0.000000298 13 6 0.000000003 0.000000035 -0.000000014 14 6 0.000000098 0.000000309 -0.000000890 15 6 0.000000190 -0.000000244 -0.000000595 16 6 0.000000051 -0.000000379 -0.000000163 17 6 -0.000000085 0.000000479 -0.000000019 18 6 0.000000056 -0.000000264 -0.000000514 19 6 0.000000005 -0.000000345 -0.000000247 20 6 -0.000000053 0.000000525 0.000000001 21 6 -0.000000232 -0.000000429 0.000001070 22 6 0.000000146 -0.000000725 -0.000000529 23 6 0.000000054 0.000000123 -0.000000119 24 6 0.000000048 0.000000006 -0.000000270 25 6 -0.000000325 0.000000084 0.000001646 26 6 -0.000000025 -0.000000206 -0.000000352 27 6 -0.000000067 0.000000467 -0.000000067 28 6 -0.000000030 -0.000000002 -0.000000054 29 6 -0.000000193 0.000000743 -0.000000064 30 6 -0.000000115 0.000000526 -0.000000059 31 6 0.000000210 0.000000914 -0.000000066 32 1 0.000000122 -0.000000473 -0.000000647 33 1 0.000000028 -0.000000421 0.000000431 34 1 0.000000001 -0.000000822 0.000000286 35 1 0.000000045 0.000000609 -0.000000727 36 1 0.000000091 0.000000415 -0.000000897 37 1 0.000000147 0.000000216 -0.000001242 38 1 -0.000000113 0.000000486 0.000000519 39 1 -0.000000067 0.000000791 0.000000133 40 1 0.000000111 -0.000000666 -0.000000302 41 1 -0.000000075 0.000000881 0.000000071 42 1 -0.000000033 -0.000001017 0.000000949 43 1 0.000000173 -0.000001024 -0.000000534 44 1 -0.000000247 0.000000250 0.000001783 45 1 0.000000121 -0.000000563 -0.000000461 46 1 -0.000000011 0.000000652 -0.000000090 47 1 0.000000104 -0.000000094 -0.000000237 48 1 -0.000000086 0.000001140 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000045 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= 1.05D-11 DEPred=-1.82D-11 R=-5.74D-01 Trust test=-5.74D-01 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00093 0.00309 0.00319 0.00369 0.00513 Eigenvalues --- 0.00727 0.00963 0.01294 0.01368 0.01486 Eigenvalues --- 0.01792 0.01868 0.01977 0.02045 0.02062 Eigenvalues --- 0.02125 0.02132 0.02151 0.02166 0.02171 Eigenvalues --- 0.02178 0.02186 0.02202 0.02212 0.02228 Eigenvalues --- 0.02232 0.02247 0.02261 0.02268 0.02278 Eigenvalues --- 0.02468 0.02505 0.02516 0.02883 0.03883 Eigenvalues --- 0.04867 0.04882 0.05468 0.05610 0.05650 Eigenvalues --- 0.05694 0.05817 0.06116 0.06317 0.06519 Eigenvalues --- 0.06933 0.08175 0.08312 0.09423 0.12533 Eigenvalues --- 0.14690 0.15115 0.15963 0.15971 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16018 Eigenvalues --- 0.16030 0.16108 0.16164 0.16979 0.17577 Eigenvalues --- 0.17898 0.18904 0.19927 0.21997 0.22085 Eigenvalues --- 0.22701 0.22787 0.23402 0.24091 0.24124 Eigenvalues --- 0.24245 0.24622 0.24818 0.24912 0.25012 Eigenvalues --- 0.25128 0.25540 0.25831 0.26441 0.26864 Eigenvalues --- 0.27300 0.28474 0.28698 0.29747 0.30857 Eigenvalues --- 0.31873 0.32921 0.33545 0.34447 0.34468 Eigenvalues --- 0.34498 0.34527 0.34795 0.35020 0.35179 Eigenvalues --- 0.35394 0.35409 0.35481 0.35487 0.35541 Eigenvalues --- 0.35580 0.35623 0.35734 0.35893 0.36056 Eigenvalues --- 0.36261 0.41351 0.41775 0.42251 0.42454 Eigenvalues --- 0.42918 0.44102 0.44773 0.45482 0.46054 Eigenvalues --- 0.46617 0.46805 0.47428 0.47516 0.47562 Eigenvalues --- 0.48215 0.48755 0.49188 0.50250 0.52082 Eigenvalues --- 0.53179 0.53960 0.55855 0.56438 0.60668 Eigenvalues --- 0.64990 0.65600 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.20442364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53721 0.46279 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 -0.00000 0.00000 -0.00000 3.23851 R3 2.55861 0.00000 -0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 -0.00000 0.00000 -0.00000 2.53061 R5 2.65251 0.00000 -0.00000 0.00000 -0.00000 2.65251 R6 1.84633 0.00000 -0.00000 0.00000 -0.00000 1.84633 R7 2.55272 0.00000 -0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 -0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 0.00000 2.60168 R12 2.50215 0.00000 -0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 -0.00000 0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 -0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 -0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 -0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 -0.00000 0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 -0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 -0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 -0.00000 0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D119 3.13656 0.00000 0.00000 -0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 -0.00000 0.00000 -0.00336 D121 0.00190 0.00000 -0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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 0.000016 0.000004 NO Predicted change in Energy=-1.009303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735728 2.573457 2 9 0 -3.567712 -1.080797 1.756222 3 9 0 -7.015168 -1.102648 -1.407327 4 8 0 -0.869541 0.254834 -1.276633 5 7 0 -2.101408 2.039941 0.701055 6 7 0 1.542115 -1.029968 0.243576 7 7 0 -1.792105 2.733223 -0.416292 8 7 0 -3.458179 3.759793 0.705543 9 7 0 8.625533 0.996982 -1.659489 10 6 0 -1.554067 -0.222830 -0.148145 11 6 0 -0.890936 -1.577610 0.259572 12 6 0 -1.412759 0.801640 1.002528 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803688 -2.531197 -0.935098 15 6 0 0.471255 -1.400493 0.875061 16 6 0 -3.968249 -0.876540 0.479097 17 6 0 -3.517116 -0.278012 -1.770392 18 6 0 2.642939 -0.980772 1.068927 19 6 0 -5.306171 -1.098195 0.197462 20 6 0 -4.851314 -0.488158 -2.104646 21 6 0 -3.097125 2.664159 1.352004 22 6 0 2.394492 -1.330966 2.373636 23 6 0 -5.726276 -0.895024 -1.109082 24 6 0 3.935801 -0.567074 0.504066 25 6 0 -2.635846 3.752549 -0.368688 26 6 0 5.120702 -0.612692 1.253615 27 6 0 3.993196 -0.111785 -0.821306 28 6 0 6.326429 -0.211307 0.702665 29 6 0 5.194619 0.291276 -1.382635 30 6 0 6.371498 0.245308 -0.622803 31 6 0 7.614123 0.659718 -1.195119 32 1 0 -1.539171 -2.019391 1.023183 33 1 0 -0.350878 1.020546 1.141925 34 1 0 -1.825739 0.413258 1.933564 35 1 0 -0.142111 -2.116931 -1.697052 36 1 0 -1.792076 -2.691358 -1.373491 37 1 0 -0.407297 -3.498351 -0.614847 38 1 0 -1.043316 1.214370 -1.337380 39 1 0 -2.808362 0.031742 -2.530128 40 1 0 -5.993343 -1.417625 0.971688 41 1 0 -5.213284 -0.341962 -3.116033 42 1 0 -3.514922 2.294118 2.278051 43 1 0 3.077212 -1.367827 3.210356 44 1 0 -2.648509 4.514070 -1.136240 45 1 0 5.108002 -0.972517 2.277381 46 1 0 3.076942 -0.079017 -1.400288 47 1 0 7.237926 -0.251442 1.289565 48 1 0 5.229513 0.643782 -2.408122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741262 4.679046 0.000000 4 O 4.623875 4.273435 6.295122 0.000000 5 N 5.083536 3.605888 6.202111 2.935192 0.000000 6 N 2.562773 5.329260 8.715380 3.126954 4.786323 7 N 5.943742 4.734907 6.555642 2.780957 1.350842 8 N 7.164159 4.954517 6.384334 4.786941 2.190603 9 N 9.356669 12.831971 15.783015 9.531726 11.033005 10 C 3.868400 2.901290 5.673028 1.403647 2.478074 11 C 2.836042 3.106753 6.364775 2.391284 3.840160 12 C 3.680471 2.958960 6.389108 2.405963 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915304 4.121491 6.391106 2.807660 5.025572 15 C 1.752094 4.146312 7.832275 3.027810 4.299472 16 C 5.225328 1.353957 3.590743 3.736922 3.469902 17 C 6.255218 3.617185 3.612230 2.745428 3.672218 18 C 2.539673 6.249365 9.971245 4.400670 5.636388 19 C 6.528649 2.335011 2.344363 4.866963 4.513536 20 C 7.397161 4.111588 2.355019 4.134266 4.671748 21 C 5.965248 3.795990 6.095392 4.204368 1.343442 22 C 1.713746 5.999305 10.143446 5.147149 5.862905 23 C 7.489789 3.592197 1.339141 4.993808 5.003028 24 C 3.981609 7.624599 11.129420 5.190158 6.578999 25 C 7.083944 5.361422 6.620435 4.022214 2.088780 26 C 4.709848 8.715519 12.433825 6.560318 7.713666 27 C 4.973598 8.046736 11.068392 4.897749 6.640158 28 C 6.084225 9.987993 13.536793 7.477760 8.723334 29 C 6.292201 9.408159 12.289123 6.065197 7.786630 30 C 6.770533 10.305639 13.477213 7.270504 8.761475 31 C 8.196129 11.695009 14.736591 8.493711 9.994600 32 H 2.772038 2.352294 6.060886 3.302977 4.110724 33 H 3.292279 3.891147 7.444420 2.589353 2.073134 34 H 3.408387 2.301764 6.355289 3.353323 2.059409 35 H 4.377546 4.973271 6.953533 2.516183 5.183565 36 H 4.786380 3.942321 5.459472 3.088770 5.175386 37 H 3.819858 4.631928 7.073286 3.839014 5.939216 38 H 5.213679 4.605512 6.405972 0.977034 2.440562 39 H 6.462999 4.493011 4.499415 2.319492 3.869521 40 H 6.929774 2.571504 2.608266 5.839984 5.212980 41 H 8.352815 5.195446 2.597134 4.754751 5.470594 42 H 5.868734 3.415427 6.113244 4.877756 2.132966 43 H 2.449010 6.808223 11.101777 6.192170 6.687868 44 H 8.019500 6.365046 7.119601 4.617957 3.129902 45 H 4.442810 8.692028 12.671435 7.061759 7.970903 46 H 4.898034 7.424187 10.143893 3.962509 5.976699 47 H 6.786613 10.847461 14.530949 8.518962 9.634311 48 H 7.114955 9.884690 12.409022 6.215305 8.084469 6 7 8 9 10 6 N 0.000000 7 N 5.070903 0.000000 8 N 6.939608 2.255696 0.000000 9 N 7.609533 10.634249 12.619136 0.000000 10 C 3.223548 2.977719 4.496188 10.363222 0.000000 11 C 2.493974 4.455579 5.939487 10.043630 1.562500 12 C 3.558382 2.426513 3.608685 10.387098 1.547111 13 C 4.667684 3.429262 4.403601 11.811606 1.535048 14 C 3.024195 5.381473 7.022434 10.093711 2.551652 15 C 1.297229 4.886512 6.488278 8.869277 2.556516 16 C 5.517529 4.309027 4.669800 12.910732 2.578574 17 C 5.497028 3.725156 4.736834 12.209907 2.547212 18 C 1.376750 5.972374 7.734898 6.866381 4.435155 19 C 6.848781 5.234990 5.222382 14.210222 3.868332 20 C 6.832542 4.752536 5.280443 13.565736 3.843193 21 C 6.033054 2.198800 1.322379 12.217581 3.600858 22 C 2.313936 6.467528 7.934237 7.778902 4.814401 23 C 7.394417 5.396466 5.486752 14.486444 4.333887 24 C 2.451910 6.674423 8.569324 5.396371 5.539182 25 C 6.379866 1.324081 1.352869 11.665247 4.125836 26 C 3.741735 7.859429 9.644491 4.833329 6.831505 27 C 2.825745 6.459707 8.534833 4.836369 5.589061 28 C 4.875513 8.708209 10.559744 3.510786 7.926300 29 C 4.210824 7.463996 9.553116 3.513664 6.879901 30 C 5.069505 8.536789 10.523243 2.592375 7.953555 31 C 6.464841 9.663493 11.654134 1.162900 9.269884 32 H 3.328823 4.972264 6.097742 10.936930 2.144729 33 H 2.931733 2.727350 4.165240 9.403427 2.158223 34 H 4.035022 3.302301 3.920739 11.067061 2.193609 35 H 2.790008 5.280798 7.162727 9.304270 2.824953 36 H 4.061028 5.508385 6.979658 11.054963 2.766180 37 H 3.260370 6.386676 7.983230 10.143536 3.501705 38 H 3.771065 1.927693 4.060083 9.676655 1.934086 39 H 5.267571 3.577580 4.978975 11.507547 2.704053 40 H 7.580472 6.066831 5.770923 15.048753 4.731673 41 H 7.575998 5.333838 5.874456 13.979526 4.713006 42 H 6.384533 3.228064 2.150396 12.828774 4.008292 43 H 3.357448 7.326762 8.676285 7.751876 5.834320 44 H 7.085307 2.103133 2.148642 11.821494 4.961084 45 H 4.105510 8.282503 9.911856 5.634793 7.129402 46 H 2.441781 5.708288 7.866307 5.657899 4.799458 47 H 5.843155 9.662279 11.438433 3.490120 8.908814 48 H 4.840439 7.591855 9.740658 3.495448 7.202463 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840870 4.487819 17 C 3.564622 3.644592 1.396942 3.624534 4.915841 18 C 3.674173 4.430586 5.906455 4.277754 2.220352 19 C 4.441621 4.406377 2.451469 4.858862 5.824876 20 C 4.739306 4.810589 2.442033 4.682427 6.167718 21 C 4.904415 2.535390 3.620229 6.122289 5.429753 22 C 3.914605 4.574178 6.191600 4.755695 2.439139 23 C 5.071455 5.093525 2.798980 5.190299 6.526999 24 C 4.937444 5.543369 7.039903 5.328390 3.582639 25 C 5.643582 3.476210 4.234972 6.569862 6.144496 26 C 6.169196 6.689506 8.337943 6.600721 4.730886 27 C 5.212647 5.777982 7.045880 5.373696 4.116127 28 C 7.358904 7.810955 9.438492 7.674811 5.977202 29 C 6.574463 7.043219 8.314340 6.644271 5.501767 30 C 7.539533 7.971566 9.434570 7.699987 6.305959 31 C 8.913910 9.291630 10.732735 9.006059 7.716908 32 H 1.094751 2.823938 2.626620 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139316 2.570710 34 H 2.763993 1.090055 2.831466 4.235991 3.112283 35 H 2.163328 4.173768 3.550876 1.090814 2.739574 36 H 2.172414 4.241507 2.706802 1.093046 3.441654 37 H 2.165124 4.702848 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745174 39 H 3.748194 3.875578 2.128540 3.623740 4.939888 40 H 5.154344 5.089974 3.427464 5.639893 6.465343 41 H 5.621764 5.719647 3.427543 5.384586 7.025903 42 H 5.094099 2.876376 3.923202 6.399905 5.613212 43 H 4.949478 5.453525 7.193322 5.796517 3.499383 44 H 6.491989 4.459096 5.035331 7.285576 6.982859 45 H 6.358062 6.877006 8.610096 6.906344 4.863033 46 H 4.554665 5.167833 6.194168 4.613988 3.703123 47 H 8.300482 8.719274 10.425320 8.649507 6.876043 48 H 7.036410 7.468416 8.560273 6.974942 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638266 6.819229 0.000000 19 C 1.385093 2.783140 7.997599 0.000000 20 C 2.757965 1.391392 8.153408 2.424611 0.000000 21 C 3.749317 4.310698 6.805439 4.513110 4.996270 22 C 6.654341 7.295806 1.373546 8.005631 8.559616 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910146 7.797608 1.470274 9.262297 9.166515 25 C 4.891063 4.357388 7.234407 5.566047 5.089739 26 C 9.125707 9.157976 2.511752 10.491465 10.523047 27 C 8.103117 7.571868 2.480184 9.406866 8.945053 28 C 10.318571 10.149671 3.780783 11.677293 11.528208 29 C 9.422739 8.738923 3.760231 10.709526 10.101960 30 C 10.458637 9.968726 4.274034 11.783284 11.343956 31 C 11.803154 11.185470 5.703488 13.113487 12.551174 32 H 2.739081 3.840407 4.309393 3.964935 4.806067 33 H 4.138073 4.493651 3.601881 5.471380 5.750681 34 H 2.892992 4.130120 4.760252 4.172763 5.125797 35 H 4.573132 3.844173 4.086319 5.594151 4.999563 36 H 3.385466 2.992914 5.344237 4.165925 3.840262 37 H 4.555325 4.623510 4.298516 5.515393 5.570462 38 H 4.028241 2.921367 4.919089 5.086809 4.241243 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673529 4.796430 7.078570 4.364082 5.360507 43 H 7.572296 8.335509 2.219037 8.912427 9.585645 44 H 5.780113 4.911280 7.940748 6.351334 5.550896 45 H 9.253182 9.552982 2.745353 10.620587 10.891498 46 H 7.335043 6.607434 2.664309 8.594657 7.969991 47 H 11.252821 11.181904 4.657736 12.619986 12.558918 48 H 9.759418 8.818159 4.628111 10.992006 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063316 8.846821 0.000000 24 C 7.786008 2.540563 9.801303 0.000000 25 C 2.087619 7.659423 5.630175 7.912483 0.000000 26 C 8.847605 3.033576 11.104908 1.402816 9.047167 27 C 7.918447 3.774906 9.755225 1.402566 7.686491 28 C 9.873871 4.416549 12.207276 2.425100 9.858110 29 C 9.047755 4.958020 10.988544 2.425083 8.621177 30 C 9.970232 5.223013 12.161125 2.803999 9.669414 31 C 11.190909 6.628981 13.430967 4.233473 10.738270 32 H 4.946817 4.215608 4.831419 5.688060 6.037822 33 H 3.207409 3.818871 6.134439 4.615519 3.868704 34 H 2.649753 4.587628 5.116980 6.016632 4.136121 35 H 6.394348 4.860308 5.746449 4.886343 6.514143 36 H 6.149231 5.780915 4.332974 6.391117 6.576132 37 H 7.005727 4.634502 5.942484 5.357878 7.589636 38 H 3.681414 5.662941 5.141184 5.599649 3.149106 39 H 4.699357 7.278293 3.375277 7.419477 4.306505 40 H 5.019331 8.504631 2.161953 9.976473 6.308731 41 H 5.786039 9.433602 2.144037 9.841827 5.563822 42 H 1.081225 6.933365 5.151056 8.175985 3.147224 43 H 7.604790 1.080540 9.817459 2.949981 8.465627 44 H 3.132855 8.480303 6.223479 8.477132 1.081300 45 H 9.022520 2.738775 11.351464 2.164044 9.449610 46 H 7.295152 4.034305 8.845752 2.145320 6.955648 47 H 10.738618 5.079315 13.199934 3.408909 10.783002 48 H 9.356996 5.899338 11.139333 3.408915 8.699862 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135811 8.077100 7.514724 8.391472 33 H 5.711228 4.899738 6.804178 6.136594 6.993254 34 H 7.054640 6.459488 8.268194 7.765146 8.588242 35 H 6.218228 4.678494 7.157657 5.863362 7.011511 36 H 7.681733 6.358339 8.739061 7.596716 8.708126 37 H 6.509758 5.556599 7.608125 6.806779 7.743843 38 H 6.931560 5.233686 7.778656 6.306028 7.511935 39 H 8.809202 7.014404 9.693009 8.088993 9.378343 40 H 11.146721 10.229908 12.381614 11.560004 12.577640 41 H 11.223118 9.490945 12.155842 10.570247 11.864580 42 H 9.169134 8.471495 10.276730 9.657542 10.504945 43 H 2.928296 4.320992 4.264207 5.322744 5.305434 44 H 9.610189 8.099998 10.308262 8.911081 9.992321 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308623 3.266092 0.000000 34 H 9.947884 2.613178 1.780647 0.000000 35 H 8.253537 3.059570 4.236406 4.734747 0.000000 36 H 9.986896 2.501909 4.709840 4.536120 1.776806 37 H 9.053697 2.480242 4.848697 4.879248 1.774771 38 H 8.676354 4.034271 2.581471 3.457316 3.469741 39 H 10.526385 4.294649 4.527795 4.586463 3.524160 40 H 13.934617 4.494934 6.149071 4.652554 6.469013 41 H 13.009060 5.783251 6.605273 6.127336 5.557051 42 H 11.772418 4.907612 3.594989 2.551401 6.828957 43 H 6.640987 5.149685 4.662031 5.370418 5.916744 44 H 10.962714 6.969925 4.761707 5.188189 7.111028 45 H 4.582913 6.844988 5.921228 7.079220 6.683524 46 H 4.601503 5.562981 4.407021 5.949217 3.821448 47 H 2.673087 8.957345 7.696084 9.110795 8.177095 48 H 2.675443 8.042476 6.624617 8.287337 6.081241 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128245 4.679206 2.436522 0.000000 40 H 4.977239 6.168503 6.063164 4.950504 0.000000 41 H 4.501198 6.270266 4.793163 2.503316 4.298256 42 H 6.415367 7.181845 4.510658 5.360611 4.650397 43 H 6.817137 5.595813 6.657958 8.339780 9.342863 44 H 7.260024 8.336293 3.674932 4.696780 7.128554 45 H 7.993394 6.720368 7.462419 9.316088 11.186725 46 H 5.525611 4.944562 4.318951 5.993798 9.470387 47 H 9.725533 8.521657 8.810699 10.751658 13.286366 48 H 7.841959 7.221269 6.389088 8.062066 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239350 0.000000 43 H 10.478928 7.598373 0.000000 44 H 5.837696 4.163681 9.288353 0.000000 45 H 11.662567 9.220940 2.269542 10.095490 0.000000 46 H 8.469993 7.912940 4.787387 7.344859 4.295206 47 H 13.207957 11.094176 4.716704 11.239939 2.456075 48 H 10.513079 10.057285 6.343995 8.869050 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382904037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 335. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1279 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000106 -0.000000907 -0.000000676 2 9 0.000000074 -0.000000829 -0.000000242 3 9 -0.000000042 0.000000149 -0.000000182 4 8 -0.000000115 0.000000389 0.000000111 5 7 -0.000000120 -0.000000319 0.000000856 6 7 -0.000000038 -0.000000155 -0.000000300 7 7 -0.000000174 0.000000025 0.000001141 8 7 -0.000000248 -0.000000333 0.000001510 9 7 -0.000000145 0.000001027 0.000000173 10 6 0.000000036 -0.000000059 0.000000133 11 6 0.000000110 -0.000000156 -0.000000511 12 6 -0.000000021 -0.000000403 0.000000344 13 6 -0.000000003 0.000000037 -0.000000166 14 6 0.000000090 0.000000318 -0.000000899 15 6 0.000000134 -0.000000226 -0.000000542 16 6 0.000000079 -0.000000405 -0.000000112 17 6 -0.000000034 0.000000478 0.000000035 18 6 0.000000038 -0.000000204 -0.000000434 19 6 -0.000000023 -0.000000344 -0.000000253 20 6 -0.000000083 0.000000516 0.000000014 21 6 0.000000048 -0.000000795 0.000001077 22 6 0.000000191 -0.000000788 -0.000000473 23 6 0.000000134 0.000000156 -0.000000132 24 6 0.000000040 -0.000000001 -0.000000284 25 6 -0.000000141 -0.000000050 0.000001479 26 6 0.000000161 -0.000000193 -0.000000338 27 6 -0.000000029 0.000000522 -0.000000190 28 6 -0.000000011 0.000000051 -0.000000250 29 6 0.000000014 0.000000762 0.000000043 30 6 -0.000000030 0.000000557 -0.000000078 31 6 -0.000000098 0.000000812 0.000000069 32 1 0.000000155 -0.000000487 -0.000000687 33 1 -0.000000073 -0.000000410 0.000000437 34 1 0.000000027 -0.000000798 0.000000246 35 1 0.000000048 0.000000608 -0.000000736 36 1 0.000000094 0.000000415 -0.000000898 37 1 0.000000151 0.000000210 -0.000001255 38 1 -0.000000062 0.000000450 0.000000480 39 1 -0.000000066 0.000000778 0.000000144 40 1 0.000000114 -0.000000668 -0.000000294 41 1 -0.000000075 0.000000882 0.000000067 42 1 -0.000000098 -0.000000993 0.000001011 43 1 0.000000186 -0.000001022 -0.000000546 44 1 -0.000000282 0.000000298 0.000001772 45 1 0.000000105 -0.000000604 -0.000000452 46 1 -0.000000031 0.000000683 -0.000000078 47 1 0.000000031 -0.000000132 -0.000000262 48 1 -0.000000127 0.000001156 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001772 RMS 0.000000495 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 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 26 DE= -6.82D-12 DEPred=-1.01D-11 R= 6.76D-01 Trust test= 6.76D-01 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00102 0.00297 0.00326 0.00387 0.00506 Eigenvalues --- 0.00706 0.00962 0.01276 0.01360 0.01486 Eigenvalues --- 0.01792 0.01859 0.01966 0.02044 0.02062 Eigenvalues --- 0.02125 0.02133 0.02151 0.02166 0.02171 Eigenvalues --- 0.02176 0.02185 0.02202 0.02210 0.02230 Eigenvalues --- 0.02235 0.02250 0.02262 0.02268 0.02278 Eigenvalues --- 0.02472 0.02505 0.02519 0.02883 0.03877 Eigenvalues --- 0.04857 0.04884 0.05454 0.05603 0.05630 Eigenvalues --- 0.05688 0.05815 0.06129 0.06298 0.06519 Eigenvalues --- 0.06938 0.08166 0.08301 0.09417 0.12540 Eigenvalues --- 0.14667 0.15154 0.15948 0.15967 0.15997 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16014 Eigenvalues --- 0.16021 0.16128 0.16154 0.16898 0.17608 Eigenvalues --- 0.17872 0.18901 0.20136 0.22002 0.22100 Eigenvalues --- 0.22711 0.22820 0.23359 0.24033 0.24104 Eigenvalues --- 0.24246 0.24631 0.24832 0.24885 0.25009 Eigenvalues --- 0.25115 0.25566 0.25825 0.26423 0.26757 Eigenvalues --- 0.27256 0.28465 0.28722 0.29752 0.30831 Eigenvalues --- 0.31885 0.32942 0.33603 0.34434 0.34448 Eigenvalues --- 0.34488 0.34526 0.34797 0.35004 0.35171 Eigenvalues --- 0.35395 0.35410 0.35479 0.35487 0.35538 Eigenvalues --- 0.35566 0.35625 0.35735 0.35886 0.36068 Eigenvalues --- 0.36289 0.41217 0.41685 0.42255 0.42482 Eigenvalues --- 0.42907 0.44071 0.44717 0.45475 0.46075 Eigenvalues --- 0.46604 0.46711 0.47396 0.47503 0.47563 Eigenvalues --- 0.48233 0.48738 0.49215 0.50336 0.51955 Eigenvalues --- 0.53194 0.53875 0.55794 0.56423 0.60572 Eigenvalues --- 0.64993 0.65631 1.26450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.18699956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64759 0.35241 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 -0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 -0.00000 0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 -0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 -0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 -0.00000 0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 0.00000 2.49893 R14 2.55655 0.00000 -0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 -0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 -0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 -0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 -0.00000 0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 -0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 0.00000 2.04883 R32 2.59562 0.00000 -0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 -0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 -0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 -0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 -0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 -0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 -0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 -0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 -0.00000 0.00000 0.00000 2.64865 R50 2.05025 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0.00000 0.00000 -0.00000 0.00000 0.00223 D80 -3.13918 0.00000 0.00000 -0.00000 0.00000 -3.13918 D81 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D82 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D83 3.13193 -0.00000 -0.00000 0.00000 0.00000 3.13193 D84 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D85 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D86 -3.13419 -0.00000 0.00000 0.00000 0.00000 -3.13419 D87 3.13803 -0.00000 -0.00000 0.00000 -0.00000 3.13803 D88 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D89 -3.03679 0.00000 0.00001 0.00000 0.00001 -3.03678 D90 0.10563 0.00000 0.00001 0.00000 0.00001 0.10563 D91 0.11068 0.00000 0.00001 0.00000 0.00001 0.11069 D92 -3.03009 0.00000 0.00001 0.00000 0.00001 -3.03008 D93 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D94 0.00184 0.00000 0.00000 -0.00000 0.00000 0.00184 D95 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14090 0.00000 -0.00000 0.00000 0.00000 3.14090 D98 -0.00266 -0.00000 -0.00000 0.00000 -0.00000 -0.00266 D99 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D100 3.13821 -0.00000 -0.00000 0.00000 -0.00000 3.13821 D101 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D102 0.01444 0.00000 0.00000 0.00000 0.00000 0.01445 D103 0.00506 -0.00000 0.00000 -0.00000 0.00000 0.00506 D104 -3.12796 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 -0.00000 -0.00000 0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 -0.00000 0.00000 -0.00000 -0.00305 D107 -0.00422 -0.00000 -0.00000 0.00000 -0.00000 -0.00422 D108 3.13933 0.00000 -0.00000 0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 -0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 0.00000 -0.00000 -0.00000 -0.00000 3.13071 D112 -0.00691 -0.00000 -0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D118 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 -0.00000 -0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 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 0.000003 0.000004 YES Predicted change in Energy=-1.807543D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735727 2.573458 2 9 0 -3.567713 -1.080797 1.756223 3 9 0 -7.015168 -1.102648 -1.407328 4 8 0 -0.869542 0.254832 -1.276633 5 7 0 -2.101408 2.039941 0.701054 6 7 0 1.542115 -1.029970 0.243576 7 7 0 -1.792104 2.733222 -0.416294 8 7 0 -3.458177 3.759795 0.705540 9 7 0 8.625532 0.996985 -1.659489 10 6 0 -1.554067 -0.222831 -0.148144 11 6 0 -0.890936 -1.577611 0.259574 12 6 0 -1.412760 0.801640 1.002528 13 6 0 -3.035296 -0.462273 -0.472183 14 6 0 -0.803689 -2.531198 -0.935097 15 6 0 0.471255 -1.400494 0.875062 16 6 0 -3.968250 -0.876541 0.479097 17 6 0 -3.517116 -0.278013 -1.770391 18 6 0 2.642939 -0.980772 1.068927 19 6 0 -5.306172 -1.098195 0.197462 20 6 0 -4.851313 -0.488159 -2.104646 21 6 0 -3.097124 2.664161 1.352002 22 6 0 2.394492 -1.330965 2.373637 23 6 0 -5.726276 -0.895025 -1.109082 24 6 0 3.935801 -0.567074 0.504066 25 6 0 -2.635844 3.752549 -0.368691 26 6 0 5.120703 -0.612698 1.253613 27 6 0 3.993195 -0.111779 -0.821304 28 6 0 6.326430 -0.211313 0.702663 29 6 0 5.194618 0.291283 -1.382633 30 6 0 6.371497 0.245309 -0.622802 31 6 0 7.614122 0.659721 -1.195119 32 1 0 -1.539170 -2.019392 1.023184 33 1 0 -0.350879 1.020546 1.141925 34 1 0 -1.825740 0.413259 1.933564 35 1 0 -0.142111 -2.116932 -1.697051 36 1 0 -1.792076 -2.691359 -1.373490 37 1 0 -0.407297 -3.498352 -0.614846 38 1 0 -1.043316 1.214368 -1.337380 39 1 0 -2.808361 0.031740 -2.530127 40 1 0 -5.993344 -1.417625 0.971688 41 1 0 -5.213283 -0.341963 -3.116033 42 1 0 -3.514922 2.294122 2.278049 43 1 0 3.077213 -1.367825 3.210357 44 1 0 -2.648506 4.514069 -1.136243 45 1 0 5.108004 -0.972529 2.277377 46 1 0 3.076940 -0.079006 -1.400284 47 1 0 7.237928 -0.251452 1.289561 48 1 0 5.229510 0.643794 -2.408118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623875 4.273435 6.295122 0.000000 5 N 5.083537 3.605889 6.202111 2.935192 0.000000 6 N 2.562773 5.329261 8.715380 3.126954 4.786323 7 N 5.943742 4.734908 6.555642 2.780956 1.350842 8 N 7.164159 4.954519 6.384336 4.786941 2.190603 9 N 9.356668 12.831972 15.783014 9.531726 11.033003 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836042 3.106754 6.364775 2.391284 3.840160 12 C 3.680471 2.958961 6.389107 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915304 4.121492 6.391106 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027810 4.299473 16 C 5.225329 1.353957 3.590743 3.736922 3.469903 17 C 6.255218 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249367 9.971245 4.400670 5.636388 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134265 4.671748 21 C 5.965249 3.795993 6.095393 4.204368 1.343442 22 C 1.713746 5.999306 10.143447 5.147149 5.862905 23 C 7.489790 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624601 11.129420 5.190158 6.578998 25 C 7.083944 5.361424 6.620436 4.022214 2.088780 26 C 4.709848 8.715521 12.433825 6.560319 7.713669 27 C 4.973598 8.046737 11.068392 4.897748 6.640154 28 C 6.084225 9.987995 13.536793 7.477761 8.723336 29 C 6.292201 9.408160 12.289122 6.065195 7.786626 30 C 6.770533 10.305640 13.477213 7.270504 8.761474 31 C 8.196129 11.695010 14.736590 8.493711 9.994598 32 H 2.772038 2.352295 6.060888 3.302977 4.110726 33 H 3.292279 3.891147 7.444420 2.589354 2.073134 34 H 3.408389 2.301765 6.355288 3.353323 2.059409 35 H 4.377547 4.973271 6.953533 2.516182 5.183565 36 H 4.786380 3.942322 5.459473 3.088769 5.175385 37 H 3.819858 4.631930 7.073287 3.839013 5.939216 38 H 5.213678 4.605513 6.405972 0.977034 2.440562 39 H 6.462999 4.493011 4.499415 2.319491 3.869520 40 H 6.929776 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868736 3.415430 6.113245 4.877756 2.132966 43 H 2.449010 6.808225 11.101778 6.192170 6.687868 44 H 8.019500 6.365047 7.119602 4.617956 3.129902 45 H 4.442810 8.692031 12.671436 7.061760 7.970909 46 H 4.898034 7.424186 10.143892 3.962506 5.976692 47 H 6.786613 10.847463 14.530949 8.518964 9.634314 48 H 7.114955 9.884690 12.409020 6.215303 8.084463 6 7 8 9 10 6 N 0.000000 7 N 5.070902 0.000000 8 N 6.939609 2.255696 0.000000 9 N 7.609534 10.634246 12.619132 0.000000 10 C 3.223548 2.977719 4.496188 10.363221 0.000000 11 C 2.493974 4.455579 5.939488 10.043630 1.562500 12 C 3.558383 2.426513 3.608685 10.387098 1.547112 13 C 4.667684 3.429262 4.403602 11.811606 1.535048 14 C 3.024194 5.381472 7.022434 10.093712 2.551651 15 C 1.297229 4.886512 6.488278 8.869277 2.556516 16 C 5.517530 4.309028 4.669802 12.910732 2.578575 17 C 5.497028 3.725155 4.736834 12.209906 2.547212 18 C 1.376750 5.972373 7.734898 6.866381 4.435155 19 C 6.848782 5.234991 5.222384 14.210222 3.868332 20 C 6.832542 4.752535 5.280444 13.565736 3.843193 21 C 6.033055 2.198800 1.322379 12.217579 3.600859 22 C 2.313936 6.467528 7.934237 7.778902 4.814401 23 C 7.394417 5.396466 5.486754 14.486444 4.333887 24 C 2.451910 6.674422 8.569323 5.396371 5.539182 25 C 6.379866 1.324081 1.352869 11.665242 4.125836 26 C 3.741735 7.859431 9.644493 4.833329 6.831506 27 C 2.825745 6.459701 8.534827 4.836369 5.589060 28 C 4.875513 8.708211 10.559745 3.510786 7.926300 29 C 4.210824 7.463991 9.553109 3.513664 6.879900 30 C 5.069505 8.536787 10.523241 2.592375 7.953555 31 C 6.464841 9.663491 11.654131 1.162900 9.269884 32 H 3.328823 4.972264 6.097744 10.936930 2.144730 33 H 2.931735 2.727350 4.165239 9.403426 2.158223 34 H 4.035023 3.302301 3.920739 11.067062 2.193609 35 H 2.790007 5.280796 7.162726 9.304271 2.824952 36 H 4.061027 5.508384 6.979659 11.054964 2.766180 37 H 3.260369 6.386675 7.983231 10.143536 3.501704 38 H 3.771064 1.927693 4.060083 9.676654 1.934086 39 H 5.267570 3.577579 4.978975 11.507546 2.704053 40 H 7.580473 6.066831 5.770925 15.048753 4.731674 41 H 7.575997 5.333838 5.874456 13.979525 4.713006 42 H 6.384535 3.228064 2.150396 12.828772 4.008293 43 H 3.357448 7.326761 8.676284 7.751875 5.834320 44 H 7.085307 2.103133 2.148642 11.821489 4.961084 45 H 4.105510 8.282508 9.911862 5.634794 7.129404 46 H 2.441782 5.708279 7.866298 5.657899 4.799455 47 H 5.843155 9.662282 11.438437 3.490120 8.908816 48 H 4.840439 7.591847 9.740649 3.495448 7.202461 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840871 4.487819 17 C 3.564622 3.644591 1.396942 3.624534 4.915840 18 C 3.674173 4.430587 5.906455 4.277754 2.220352 19 C 4.441622 4.406378 2.451469 4.858862 5.824877 20 C 4.739307 4.810589 2.442033 4.682427 6.167718 21 C 4.904417 2.535390 3.620230 6.122289 5.429754 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093525 2.798980 5.190299 6.527000 24 C 4.937444 5.543370 7.039903 5.328389 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144496 26 C 6.169195 6.689509 8.337944 6.600720 4.730886 27 C 5.212647 5.777979 7.045879 5.373698 4.116127 28 C 7.358904 7.810957 9.438493 7.674810 5.977202 29 C 6.574464 7.043217 8.314340 6.644273 5.501768 30 C 7.539533 7.971566 9.434570 7.699988 6.305959 31 C 8.913910 9.291630 10.732735 9.006059 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831466 4.235992 3.112284 35 H 2.163328 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745174 39 H 3.748194 3.875578 2.128540 3.623739 4.939887 40 H 5.154345 5.089974 3.427464 5.639894 6.465344 41 H 5.621764 5.719647 3.427543 5.384585 7.025903 42 H 5.094101 2.876376 3.923204 6.399906 5.613214 43 H 4.949478 5.453525 7.193322 5.796518 3.499383 44 H 6.491989 4.459096 5.035331 7.285575 6.982859 45 H 6.358061 6.877011 8.610097 6.906341 4.863032 46 H 4.554666 5.167829 6.194166 4.613992 3.703123 47 H 8.300482 8.719277 10.425321 8.649505 6.876043 48 H 7.036411 7.468412 8.560272 6.974945 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153408 2.424611 0.000000 21 C 3.749319 4.310699 6.805439 4.513112 4.996271 22 C 6.654342 7.295806 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797607 1.470274 9.262298 9.166514 25 C 4.891065 4.357388 7.234406 5.566049 5.089740 26 C 9.125708 9.157976 2.511752 10.491467 10.523047 27 C 8.103117 7.571866 2.480184 9.406865 8.945052 28 C 10.318573 10.149671 3.780783 11.677294 11.528207 29 C 9.422739 8.738922 3.760231 10.709525 10.101959 30 C 10.458638 9.968726 4.274034 11.783284 11.343955 31 C 11.803154 11.185470 5.703488 13.113487 12.551173 32 H 2.739082 3.840408 4.309393 3.964936 4.806068 33 H 4.138074 4.493651 3.601881 5.471381 5.750681 34 H 2.892992 4.130120 4.760254 4.172763 5.125796 35 H 4.573132 3.844172 4.086319 5.594151 4.999562 36 H 3.385466 2.992913 5.344237 4.165925 3.840262 37 H 4.555326 4.623509 4.298516 5.515394 5.570462 38 H 4.028242 2.921367 4.919089 5.086809 4.241243 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673531 4.796431 7.078571 4.364084 5.360508 43 H 7.572297 8.335509 2.219037 8.912428 9.585645 44 H 5.780114 4.911281 7.940747 6.351336 5.550897 45 H 9.253184 9.552982 2.745353 10.620589 10.891499 46 H 7.335042 6.607432 2.664309 8.594656 7.969990 47 H 11.252822 11.181904 4.657736 12.619988 12.558918 48 H 9.759417 8.818157 4.628111 10.992005 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063317 8.846822 0.000000 24 C 7.786008 2.540563 9.801303 0.000000 25 C 2.087619 7.659423 5.630177 7.912481 0.000000 26 C 8.847608 3.033576 11.104908 1.402817 9.047169 27 C 7.918442 3.774906 9.755225 1.402566 7.686484 28 C 9.873873 4.416549 12.207277 2.425100 9.858111 29 C 9.047750 4.958019 10.988543 2.425083 8.621170 30 C 9.970231 5.223012 12.161125 2.803999 9.669411 31 C 11.190907 6.628981 13.430967 4.233473 10.738267 32 H 4.946819 4.215608 4.831420 5.688060 6.037823 33 H 3.207408 3.818871 6.134439 4.615520 3.868704 34 H 2.649753 4.587629 5.116980 6.016633 4.136121 35 H 6.394348 4.860309 5.746448 4.886343 6.514142 36 H 6.149232 5.780915 4.332974 6.391117 6.576132 37 H 7.005729 4.634503 5.942485 5.357878 7.589636 38 H 3.681414 5.662940 5.141184 5.599649 3.149106 39 H 4.699357 7.278293 3.375277 7.419476 4.306505 40 H 5.019333 8.504632 2.161953 9.976474 6.308733 41 H 5.786040 9.433602 2.144037 9.841826 5.563822 42 H 1.081225 6.933366 5.151058 8.175985 3.147224 43 H 7.604790 1.080540 9.817459 2.949981 8.465626 44 H 3.132855 8.480302 6.223480 8.477130 1.081300 45 H 9.022526 2.738776 11.351464 2.164044 9.449615 46 H 7.295144 4.034305 8.845751 2.145321 6.955638 47 H 10.738622 5.079315 13.199934 3.408909 10.783005 48 H 9.356989 5.899337 11.139332 3.408915 8.699852 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135812 8.077100 7.514724 8.391472 33 H 5.711231 4.899735 6.804181 6.136591 6.993254 34 H 7.054643 6.459486 8.268197 7.765144 8.588243 35 H 6.218227 4.678496 7.157656 5.863364 7.011511 36 H 7.681732 6.358340 8.739060 7.596718 8.708127 37 H 6.509755 5.556602 7.608123 6.806782 7.743843 38 H 6.931561 5.233683 7.778656 6.306025 7.511934 39 H 8.809202 7.014402 9.693008 8.088991 9.378342 40 H 11.146723 10.229908 12.381615 11.560004 12.577641 41 H 11.223118 9.490943 12.155842 10.570245 11.864579 42 H 9.169138 8.471491 10.276733 9.657538 10.504945 43 H 2.928296 4.320991 4.264207 5.322744 5.305433 44 H 9.610191 8.099990 10.308263 8.911073 9.992317 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308622 3.266093 0.000000 34 H 9.947884 2.613179 1.780647 0.000000 35 H 8.253538 3.059570 4.236406 4.734748 0.000000 36 H 9.986896 2.501909 4.709841 4.536120 1.776806 37 H 9.053698 2.480242 4.848697 4.879249 1.774771 38 H 8.676353 4.034271 2.581471 3.457317 3.469739 39 H 10.526384 4.294649 4.527795 4.586462 3.524159 40 H 13.934617 4.494935 6.149071 4.652554 6.469013 41 H 13.009059 5.783251 6.605272 6.127335 5.557050 42 H 11.772416 4.907615 3.594988 2.551401 6.828958 43 H 6.640987 5.149685 4.662031 5.370420 5.916744 44 H 10.962710 6.969926 4.761706 5.188189 7.111026 45 H 4.582913 6.844987 5.921233 7.079225 6.683521 46 H 4.601503 5.562982 4.407016 5.949213 3.821453 47 H 2.673087 8.957345 7.696087 9.110799 8.177093 48 H 2.675443 8.042477 6.624613 8.287334 6.081245 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128244 4.679205 2.436522 0.000000 40 H 4.977240 6.168504 6.063164 4.950504 0.000000 41 H 4.501197 6.270266 4.793162 2.503316 4.298257 42 H 6.415368 7.181847 4.510658 5.360612 4.650400 43 H 6.817137 5.595814 6.657957 8.339779 9.342864 44 H 7.260024 8.336292 3.674931 4.696780 7.128556 45 H 7.993391 6.720363 7.462421 9.316088 11.186727 46 H 5.525615 4.944567 4.318945 5.993795 9.470386 47 H 9.725531 8.521654 8.810701 10.751657 13.286367 48 H 7.841962 7.221273 6.389083 8.062064 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239351 0.000000 43 H 10.478928 7.598374 0.000000 44 H 5.837696 4.163681 9.288351 0.000000 45 H 11.662567 9.220947 2.269543 10.095495 0.000000 46 H 8.469991 7.912934 4.787386 7.344848 4.295206 47 H 13.207957 11.094180 4.716704 11.239942 2.456075 48 H 10.513078 10.057278 6.343994 8.869038 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382237579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 124. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3442 501. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3700 2018. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000079 -0.000000890 -0.000000686 2 9 0.000000122 -0.000000832 -0.000000246 3 9 -0.000000011 0.000000154 -0.000000168 4 8 -0.000000074 0.000000516 0.000000143 5 7 -0.000000058 -0.000000155 0.000000546 6 7 -0.000000148 -0.000000073 -0.000000304 7 7 -0.000000303 -0.000000011 0.000001472 8 7 -0.000000437 -0.000000080 0.000001571 9 7 -0.000000183 0.000001006 0.000000190 10 6 0.000000042 0.000000003 0.000000081 11 6 0.000000162 -0.000000168 -0.000000441 12 6 -0.000000051 -0.000000302 0.000000386 13 6 -0.000000015 0.000000013 -0.000000145 14 6 0.000000100 0.000000304 -0.000000904 15 6 0.000000173 -0.000000270 -0.000000556 16 6 0.000000081 -0.000000379 -0.000000149 17 6 -0.000000062 0.000000477 0.000000028 18 6 0.000000068 -0.000000242 -0.000000493 19 6 -0.000000012 -0.000000353 -0.000000238 20 6 -0.000000056 0.000000518 0.000000033 21 6 0.000000207 -0.000001140 0.000001158 22 6 0.000000152 -0.000000786 -0.000000447 23 6 0.000000088 0.000000147 -0.000000185 24 6 0.000000022 0.000000010 -0.000000295 25 6 0.000000072 -0.000000235 0.000001245 26 6 0.000000159 -0.000000182 -0.000000312 27 6 -0.000000031 0.000000509 -0.000000201 28 6 0.000000015 0.000000062 -0.000000217 29 6 -0.000000036 0.000000751 0.000000005 30 6 -0.000000090 0.000000529 -0.000000041 31 6 0.000000048 0.000000863 0.000000005 32 1 0.000000142 -0.000000470 -0.000000688 33 1 -0.000000113 -0.000000469 0.000000429 34 1 0.000000047 -0.000000812 0.000000219 35 1 0.000000037 0.000000597 -0.000000726 36 1 0.000000098 0.000000411 -0.000000901 37 1 0.000000144 0.000000212 -0.000001250 38 1 -0.000000062 0.000000357 0.000000503 39 1 -0.000000096 0.000000769 0.000000164 40 1 0.000000100 -0.000000671 -0.000000294 41 1 -0.000000072 0.000000880 0.000000078 42 1 -0.000000132 -0.000000980 0.000001041 43 1 0.000000203 -0.000001033 -0.000000515 44 1 -0.000000310 0.000000351 0.000001769 45 1 0.000000100 -0.000000588 -0.000000443 46 1 -0.000000035 0.000000658 -0.000000077 47 1 0.000000039 -0.000000111 -0.000000260 48 1 -0.000000112 0.000001136 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001769 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000047 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 27 DE= 4.09D-12 DEPred=-1.81D-12 R=-2.26D+00 Trust test=-2.26D+00 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 -1 0 Eigenvalues --- 0.00092 0.00306 0.00309 0.00372 0.00518 Eigenvalues --- 0.00717 0.00962 0.01298 0.01366 0.01486 Eigenvalues --- 0.01791 0.01863 0.01973 0.02045 0.02062 Eigenvalues --- 0.02125 0.02133 0.02151 0.02167 0.02171 Eigenvalues --- 0.02177 0.02185 0.02202 0.02211 0.02230 Eigenvalues --- 0.02235 0.02248 0.02262 0.02268 0.02279 Eigenvalues --- 0.02469 0.02505 0.02520 0.02885 0.03876 Eigenvalues --- 0.04860 0.04880 0.05467 0.05608 0.05639 Eigenvalues --- 0.05692 0.05816 0.06141 0.06322 0.06520 Eigenvalues --- 0.06948 0.08148 0.08308 0.09406 0.12566 Eigenvalues --- 0.14647 0.15188 0.15961 0.15965 0.15995 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16020 Eigenvalues --- 0.16047 0.16149 0.16157 0.16919 0.17606 Eigenvalues --- 0.17913 0.18919 0.20015 0.22012 0.22092 Eigenvalues --- 0.22707 0.22827 0.23369 0.24037 0.24115 Eigenvalues --- 0.24232 0.24630 0.24823 0.24885 0.25012 Eigenvalues --- 0.25114 0.25585 0.25831 0.26411 0.26803 Eigenvalues --- 0.27313 0.28491 0.28715 0.29767 0.30850 Eigenvalues --- 0.31855 0.32930 0.33656 0.34448 0.34456 Eigenvalues --- 0.34480 0.34529 0.34797 0.34992 0.35178 Eigenvalues --- 0.35394 0.35410 0.35473 0.35488 0.35534 Eigenvalues --- 0.35572 0.35627 0.35750 0.35890 0.36090 Eigenvalues --- 0.36282 0.41312 0.41709 0.42302 0.42483 Eigenvalues --- 0.42908 0.43962 0.44785 0.45460 0.46118 Eigenvalues --- 0.46619 0.46807 0.47406 0.47511 0.47585 Eigenvalues --- 0.48265 0.48742 0.49240 0.50455 0.51835 Eigenvalues --- 0.53208 0.53900 0.55765 0.56429 0.60662 Eigenvalues --- 0.65105 0.65566 1.26500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.71456981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.22051128D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 -0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05990 R24 2.63680 0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 -0.00000 -0.00000 2.02875 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 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3.13657 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.251547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735710 2.573457 2 9 0 -3.567719 -1.080808 1.756213 3 9 0 -7.015157 -1.102650 -1.407357 4 8 0 -0.869537 0.254857 -1.276617 5 7 0 -2.101422 2.039939 0.701083 6 7 0 1.542119 -1.029966 0.243573 7 7 0 -1.792121 2.733233 -0.416257 8 7 0 -3.458211 3.759778 0.705578 9 7 0 8.625546 0.996933 -1.659513 10 6 0 -1.554067 -0.222819 -0.148137 11 6 0 -0.890933 -1.577602 0.259570 12 6 0 -1.412768 0.801640 1.002546 13 6 0 -3.035293 -0.462265 -0.472185 14 6 0 -0.803683 -2.531180 -0.935107 15 6 0 0.471258 -1.400486 0.875059 16 6 0 -3.968251 -0.876544 0.479086 17 6 0 -3.517107 -0.277997 -1.770395 18 6 0 2.642942 -0.980765 1.068925 19 6 0 -5.306170 -1.098202 0.197442 20 6 0 -4.851302 -0.488147 -2.104659 21 6 0 -3.097150 2.664142 1.352032 22 6 0 2.394493 -1.330951 2.373636 23 6 0 -5.726268 -0.895024 -1.109102 24 6 0 3.935806 -0.567074 0.504061 25 6 0 -2.635872 3.752551 -0.368649 26 6 0 5.120696 -0.612632 1.253630 27 6 0 3.993213 -0.111855 -0.821335 28 6 0 6.326425 -0.211259 0.702676 29 6 0 5.194638 0.291192 -1.382669 30 6 0 6.371506 0.245283 -0.622817 31 6 0 7.614133 0.659681 -1.195139 32 1 0 -1.539167 -2.019389 1.023177 33 1 0 -0.350888 1.020550 1.141946 34 1 0 -1.825747 0.413248 1.933578 35 1 0 -0.142108 -2.116907 -1.697059 36 1 0 -1.792070 -2.691342 -1.373500 37 1 0 -0.407287 -3.498335 -0.614863 38 1 0 -1.043320 1.214392 -1.337359 39 1 0 -2.808350 0.031765 -2.530125 40 1 0 -5.993345 -1.417641 0.971662 41 1 0 -5.213267 -0.341944 -3.116047 42 1 0 -3.514947 2.294088 2.278073 43 1 0 3.077213 -1.367813 3.210356 44 1 0 -2.648538 4.514079 -1.136194 45 1 0 5.107988 -0.972396 2.277417 46 1 0 3.076967 -0.079132 -1.400330 47 1 0 7.237915 -0.251346 1.289591 48 1 0 5.229541 0.643643 -2.408174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434425 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623864 4.273435 6.295122 0.000000 5 N 5.083520 3.605883 6.202111 2.935192 0.000000 6 N 2.562773 5.329269 8.715378 3.126953 4.786337 7 N 5.943727 4.734901 6.555638 2.780958 1.350841 8 N 7.164144 4.954503 6.384322 4.786940 2.190603 9 N 9.356670 12.831987 15.783010 9.531731 11.033046 10 C 3.868392 2.901290 5.673027 1.403647 2.478074 11 C 2.836043 3.106755 6.364774 2.391284 3.840159 12 C 3.680457 2.958959 6.389110 2.405963 1.448623 13 C 5.015973 2.373148 4.138111 2.419064 2.917138 14 C 3.915310 4.121489 6.391097 2.807663 5.025572 15 C 1.752095 4.146319 7.832275 3.027805 4.299474 16 C 5.225331 1.353958 3.590742 3.736922 3.469900 17 C 6.255214 3.617185 3.612230 2.745428 3.672219 18 C 2.539674 6.249376 9.971244 4.400664 5.636396 19 C 6.528654 2.335011 2.344363 4.866963 4.513535 20 C 7.397160 4.111588 2.355019 4.134266 4.671749 21 C 5.965233 3.795978 6.095386 4.204367 1.343442 22 C 1.713746 5.999313 10.143448 5.147138 5.862899 23 C 7.489791 3.592197 1.339141 4.993808 5.003028 24 C 3.981609 7.624611 11.129418 5.190155 6.579017 25 C 7.083929 5.361412 6.620425 4.022214 2.088780 26 C 4.709849 8.715523 12.433821 6.560304 7.713653 27 C 4.973599 8.046758 11.068392 4.897765 6.640222 28 C 6.084226 9.988000 13.536788 7.477750 8.723331 29 C 6.292202 9.408181 12.289121 6.065212 7.786696 30 C 6.770534 10.305654 13.477210 7.270506 8.761508 31 C 8.196130 11.695025 14.736587 8.493715 9.994638 32 H 2.772040 2.352297 6.060889 3.302977 4.110721 33 H 3.292262 3.891148 7.444421 2.589350 2.073134 34 H 3.408373 2.301767 6.355295 3.353323 2.059409 35 H 4.377553 4.973268 6.953520 2.516186 5.183567 36 H 4.786385 3.942315 5.459462 3.088777 5.175385 37 H 3.819869 4.631929 7.073280 3.839016 5.939216 38 H 5.213667 4.605509 6.405967 0.977034 2.440564 39 H 6.462993 4.493011 4.499415 2.319492 3.869523 40 H 6.929782 2.571505 2.608265 5.839984 5.212978 41 H 8.352812 5.195446 2.597134 4.754751 5.470596 42 H 5.868719 3.415413 6.113239 4.877753 2.132966 43 H 2.449009 6.808232 11.101780 6.192158 6.687861 44 H 8.019485 6.365035 7.119588 4.617957 3.129902 45 H 4.442811 8.692025 12.671431 7.061737 7.970859 46 H 4.898035 7.424215 10.143895 3.962543 5.976798 47 H 6.786613 10.847464 14.530943 8.518946 9.634290 48 H 7.114956 9.884717 12.409021 6.215331 8.084562 6 7 8 9 10 6 N 0.000000 7 N 5.070917 0.000000 8 N 6.939625 2.255696 0.000000 9 N 7.609533 10.634293 12.619197 0.000000 10 C 3.223552 2.977718 4.496184 10.363232 0.000000 11 C 2.493973 4.455579 5.939484 10.043629 1.562500 12 C 3.558395 2.426513 3.608685 10.387128 1.547112 13 C 4.667686 3.429258 4.403593 11.811611 1.535047 14 C 3.024188 5.381474 7.022430 10.093696 2.551652 15 C 1.297229 4.886514 6.488280 8.869277 2.556515 16 C 5.517533 4.309022 4.669788 12.910741 2.578574 17 C 5.497025 3.725154 4.736828 12.209904 2.547212 18 C 1.376750 5.972381 7.734910 6.866382 4.435156 19 C 6.848784 5.234985 5.222368 14.210228 3.868332 20 C 6.832538 4.752533 5.280435 13.565730 3.843193 21 C 6.033069 2.198799 1.322379 12.217634 3.600855 22 C 2.313936 6.467521 7.934234 7.778904 4.814397 23 C 7.394416 5.396462 5.486741 14.486443 4.333887 24 C 2.451910 6.674441 8.569349 5.396372 5.539186 25 C 6.379882 1.324081 1.352870 11.665303 4.125833 26 C 3.741738 7.859413 9.644479 4.833329 6.831499 27 C 2.825742 6.459776 8.534912 4.836369 5.589081 28 C 4.875515 8.708205 10.559746 3.510786 7.926297 29 C 4.210822 7.464068 9.553201 3.513665 6.879920 30 C 5.069505 8.536824 10.523291 2.592375 7.953563 31 C 6.464840 9.663534 11.654189 1.162900 9.269893 32 H 3.328823 4.972261 6.097735 10.936929 2.144729 33 H 2.931751 2.727350 4.165242 9.403462 2.158222 34 H 4.035034 3.302300 3.920738 11.067091 2.193610 35 H 2.790002 5.280801 7.162725 9.304255 2.824952 36 H 4.061023 5.508387 6.979652 11.054949 2.766182 37 H 3.260359 6.386677 7.983226 10.143510 3.501705 38 H 3.771071 1.927696 4.060084 9.676675 1.934086 39 H 5.267566 3.577581 4.978973 11.507540 2.704054 40 H 7.580476 6.066825 5.770908 15.048761 4.731674 41 H 7.575991 5.333837 5.874450 13.979514 4.713005 42 H 6.384547 3.228064 2.150397 12.828825 4.008287 43 H 3.357448 7.326753 8.676282 7.751880 5.834316 44 H 7.085322 2.103133 2.148642 11.821554 4.961081 45 H 4.105516 8.282456 9.911807 5.634793 7.129387 46 H 2.441774 5.708398 7.866424 5.657899 4.799491 47 H 5.843158 9.662255 11.438413 3.490120 8.908806 48 H 4.840435 7.591960 9.740779 3.495448 7.202490 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525415 2.530786 0.000000 14 C 1.531070 3.902970 3.078115 0.000000 15 C 1.505244 2.900890 3.871850 2.486090 0.000000 16 C 3.163788 3.101742 1.395333 3.840866 4.487822 17 C 3.564620 3.644593 1.396942 3.624529 4.915838 18 C 3.674173 4.430594 5.906456 4.277752 2.220352 19 C 4.441621 4.406379 2.451469 4.858856 5.824879 20 C 4.739305 4.810591 2.442033 4.682420 6.167716 21 C 4.904412 2.535389 3.620223 6.122284 5.429755 22 C 3.914605 4.574173 6.191598 4.755697 2.439139 23 C 5.071454 5.093527 2.798981 5.190292 6.526999 24 C 4.937444 5.543384 7.039905 5.328384 3.582640 25 C 5.643581 3.476210 4.234965 6.569861 6.144498 26 C 6.169198 6.689496 8.337938 6.600732 4.730889 27 C 5.212643 5.778031 7.045891 5.373666 4.116125 28 C 7.358906 7.810954 9.438489 7.674817 5.977203 29 C 6.574459 7.043268 8.314351 6.644242 5.501766 30 C 7.539532 7.971591 9.434574 7.699975 6.305959 31 C 8.913909 9.291658 10.732740 9.006045 7.716908 32 H 1.094751 2.823935 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139319 2.570713 34 H 2.763994 1.090055 2.831469 4.235991 3.112286 35 H 2.163328 4.173771 3.550869 1.090814 2.739575 36 H 2.172414 4.241508 2.706798 1.093046 3.441654 37 H 2.165123 4.702849 4.018021 1.093194 2.718948 38 H 3.220036 2.404581 2.743657 3.774724 3.745174 39 H 3.748193 3.875580 2.128540 3.623736 4.939883 40 H 5.154345 5.089976 3.427464 5.639887 6.465348 41 H 5.621762 5.719649 3.427543 5.384578 7.025899 42 H 5.094094 2.876374 3.923196 6.399898 5.613213 43 H 4.949478 5.453520 7.193320 5.796520 3.499383 44 H 6.491988 4.459096 5.035323 7.285575 6.982861 45 H 6.358068 6.876973 8.610085 6.906372 4.863038 46 H 4.554658 5.167910 6.194187 4.613937 3.703119 47 H 8.300486 8.719259 10.425312 8.649521 6.876046 48 H 7.036405 7.468483 8.560290 6.974899 6.131830 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638271 6.819225 0.000000 19 C 1.385093 2.783140 7.997603 0.000000 20 C 2.757965 1.391392 8.153404 2.424611 0.000000 21 C 3.749307 4.310695 6.805450 4.513101 4.996267 22 C 6.654345 7.295801 1.373546 8.005635 8.559613 23 C 2.369243 2.387137 8.648401 1.387380 1.386452 24 C 7.910152 7.797603 1.470274 9.262301 9.166510 25 C 4.891054 4.357383 7.234416 5.566036 5.089732 26 C 9.125707 9.157966 2.511753 10.491465 10.523039 27 C 8.103132 7.571870 2.480184 9.406875 8.945052 28 C 10.318573 10.149663 3.780783 11.677294 11.528199 29 C 9.422753 8.738925 3.760231 10.709535 10.101957 30 C 10.458645 9.968722 4.274035 11.783289 11.343950 31 C 11.803162 11.185467 5.703489 13.113492 12.551167 32 H 2.739084 3.840409 4.309394 3.964938 4.806069 33 H 4.138074 4.493651 3.601890 5.471382 5.750681 34 H 2.892997 4.130125 4.760260 4.172768 5.125802 35 H 4.573125 3.844162 4.086318 5.594142 4.999550 36 H 3.385459 2.992910 5.344235 4.165915 3.840255 37 H 4.555323 4.623506 4.298511 5.515390 5.570457 38 H 4.028238 2.921363 4.919090 5.086806 4.241239 39 H 3.350485 1.084195 6.610217 3.867241 2.150577 40 H 2.153236 3.866448 8.647878 1.083359 3.410567 41 H 3.841984 2.166062 8.924242 3.399965 1.084112 42 H 3.673519 4.796428 7.078581 4.364074 5.360504 43 H 7.572301 8.335504 2.219037 8.912432 9.585642 44 H 5.780102 4.911274 7.940757 6.351322 5.550887 45 H 9.253177 9.552970 2.745355 10.620584 10.891489 46 H 7.335064 6.607443 2.664308 8.594670 7.969994 47 H 11.252819 11.181892 4.657737 12.619984 12.558907 48 H 9.759437 8.818165 4.628111 10.992018 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867502 0.000000 23 C 5.063310 8.846822 0.000000 24 C 7.786031 2.540564 9.801302 0.000000 25 C 2.087619 7.659418 5.630166 7.912505 0.000000 26 C 8.847594 3.033575 11.104904 1.402817 9.047152 27 C 7.918518 3.774908 9.755228 1.402567 7.686568 28 C 9.873873 4.416550 12.207272 2.425101 9.858108 29 C 9.047830 4.958022 10.988546 2.425083 8.621260 30 C 9.970273 5.223014 12.161124 2.804000 9.669457 31 C 11.190957 6.628983 13.430965 4.233474 10.738321 32 H 4.946809 4.215610 4.831421 5.688060 6.037817 33 H 3.207411 3.818865 6.134440 4.615538 3.868705 34 H 2.649752 4.587625 5.116986 6.016647 4.136121 35 H 6.394345 4.860311 5.746437 4.886337 6.514144 36 H 6.149225 5.780917 4.332965 6.391112 6.576130 37 H 7.005723 4.634506 5.942479 5.357867 7.589635 38 H 3.681415 5.662933 5.141180 5.599656 3.149107 39 H 4.699356 7.278285 3.375277 7.419470 4.306504 40 H 5.019321 8.504638 2.161952 9.976480 6.308720 41 H 5.786037 9.433597 2.144037 9.841818 5.563816 42 H 1.081225 6.933363 5.151051 8.176007 3.147225 43 H 7.604787 1.080540 9.817461 2.949983 8.465621 44 H 3.132856 8.480297 6.223467 8.477154 1.081300 45 H 9.022474 2.738773 11.351459 2.164045 9.449559 46 H 7.295256 4.034308 8.845758 2.145320 6.955766 47 H 10.738600 5.079314 13.199928 3.408910 10.782978 48 H 9.357101 5.899341 11.139337 3.408915 8.699982 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454569 1.429475 32 H 6.810716 6.135808 8.077103 7.514720 8.391471 33 H 5.711216 4.899798 6.804177 6.136652 6.993283 34 H 7.054632 6.459533 8.268194 7.765191 8.588266 35 H 6.218241 4.678462 7.157663 5.863330 7.011499 36 H 7.681744 6.358312 8.739066 7.596689 8.708115 37 H 6.509773 5.556552 7.608131 6.806733 7.743822 38 H 6.931547 5.233725 7.778648 6.306066 7.511950 39 H 8.809190 7.014403 9.692996 8.088991 9.378335 40 H 11.146724 10.229919 12.381618 11.560015 12.577648 41 H 11.223107 9.490938 12.155830 10.570238 11.864569 42 H 9.169125 8.471562 10.276734 9.657614 10.504986 43 H 2.928293 4.320997 4.264207 5.322750 5.305438 44 H 9.610173 8.100078 10.308260 8.911169 9.992366 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084349 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308656 3.266090 0.000000 34 H 9.947911 2.613174 1.780647 0.000000 35 H 8.253523 3.059570 4.236411 4.734749 0.000000 36 H 9.986883 2.501908 4.709842 4.536119 1.776806 37 H 9.053673 2.480243 4.848698 4.879247 1.774771 38 H 8.676372 4.034270 2.581471 3.457318 3.469743 39 H 10.526377 4.294650 4.527794 4.586467 3.524150 40 H 13.934625 4.494937 6.149073 4.652560 6.469005 41 H 13.009048 5.783252 6.605272 6.127341 5.557038 42 H 11.772465 4.907602 3.594990 2.551399 6.828953 43 H 6.640991 5.149686 4.662024 5.370414 5.916747 44 H 10.962768 6.969921 4.761708 5.188188 7.111029 45 H 4.582912 6.844997 5.921187 7.079188 6.683553 46 H 4.601503 5.562974 4.407114 5.949284 3.821389 47 H 2.673087 8.957350 7.696067 9.110782 8.177110 48 H 2.675443 8.042470 6.624696 8.287399 6.081195 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977020 4.810024 0.000000 39 H 3.128245 4.679202 2.436519 0.000000 40 H 4.977229 6.168500 6.063161 4.950503 0.000000 41 H 4.501192 6.270260 4.793158 2.503315 4.298256 42 H 6.415357 7.181837 4.510658 5.360611 4.650387 43 H 6.817139 5.595817 6.657949 8.339772 9.342872 44 H 7.260023 8.336292 3.674932 4.696777 7.128540 45 H 7.993421 6.720410 7.462388 9.316072 11.186726 46 H 5.525566 4.944485 4.319020 5.993804 9.470402 47 H 9.725547 8.521678 8.810681 10.751642 13.286367 48 H 7.841919 7.221203 6.389146 8.062069 11.900645 41 42 43 44 45 41 H 0.000000 42 H 6.239349 0.000000 43 H 10.478923 7.598371 0.000000 44 H 5.837688 4.163681 9.288346 0.000000 45 H 11.662556 9.220897 2.269533 10.095437 0.000000 46 H 8.469989 7.913037 4.787393 7.344982 4.295206 47 H 13.207943 11.094159 4.716702 11.239913 2.456074 48 H 10.513072 10.057383 6.344002 8.869179 4.957936 46 47 48 46 H 0.000000 47 H 4.957703 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627392 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380974407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1530. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000053 -0.000000932 -0.000000711 2 9 0.000000034 -0.000000815 -0.000000356 3 9 -0.000000274 0.000000115 -0.000000245 4 8 -0.000000076 0.000000211 -0.000000058 5 7 -0.000000608 -0.000000461 0.000001316 6 7 0.000000318 -0.000000158 -0.000000244 7 7 0.000000322 0.000000187 0.000000505 8 7 0.000000249 -0.000000873 0.000001474 9 7 -0.000000155 0.000001025 0.000000170 10 6 0.000000051 -0.000000233 0.000000276 11 6 0.000000007 -0.000000060 -0.000000611 12 6 0.000000082 -0.000000660 0.000000076 13 6 -0.000000216 0.000000057 -0.000000295 14 6 0.000000028 0.000000221 -0.000000962 15 6 0.000000115 -0.000000151 -0.000000318 16 6 0.000000170 -0.000000412 0.000000078 17 6 0.000000100 0.000000505 0.000000167 18 6 -0.000000083 -0.000000178 -0.000000362 19 6 -0.000000041 -0.000000328 -0.000000252 20 6 -0.000000224 0.000000493 -0.000000048 21 6 -0.000000166 -0.000000213 0.000000967 22 6 0.000000268 -0.000000756 -0.000000536 23 6 0.000000415 0.000000194 -0.000000020 24 6 0.000000143 -0.000000042 -0.000000278 25 6 -0.000000708 0.000000124 0.000001954 26 6 0.000000093 -0.000000147 -0.000000470 27 6 -0.000000078 0.000000501 -0.000000098 28 6 -0.000000266 -0.000000099 -0.000000096 29 6 -0.000000034 0.000000759 0.000000139 30 6 0.000000014 0.000000594 -0.000000195 31 6 -0.000000003 0.000000867 0.000000021 32 1 0.000000202 -0.000000537 -0.000000621 33 1 0.000000079 -0.000000297 0.000000488 34 1 -0.000000068 -0.000000847 0.000000284 35 1 0.000000071 0.000000652 -0.000000730 36 1 0.000000092 0.000000418 -0.000000898 37 1 0.000000147 0.000000198 -0.000001247 38 1 -0.000000029 0.000000670 0.000000535 39 1 -0.000000014 0.000000787 0.000000120 40 1 0.000000150 -0.000000674 -0.000000279 41 1 -0.000000091 0.000000886 0.000000025 42 1 -0.000000075 -0.000000913 0.000000880 43 1 0.000000157 -0.000001007 -0.000000638 44 1 -0.000000236 0.000000189 0.000001809 45 1 0.000000119 -0.000000629 -0.000000450 46 1 -0.000000009 0.000000713 -0.000000100 47 1 0.000000106 -0.000000141 -0.000000225 48 1 -0.000000131 0.000001192 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 RMS 0.000000519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000091 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 28 DE= 1.64D-11 DEPred=-9.25D-12 R=-1.77D+00 Trust test=-1.77D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00095 0.00297 0.00324 0.00386 0.00510 Eigenvalues --- 0.00701 0.00961 0.01288 0.01367 0.01486 Eigenvalues --- 0.01793 0.01859 0.01969 0.02044 0.02063 Eigenvalues --- 0.02125 0.02133 0.02151 0.02166 0.02172 Eigenvalues --- 0.02176 0.02185 0.02202 0.02211 0.02230 Eigenvalues --- 0.02237 0.02254 0.02262 0.02269 0.02279 Eigenvalues --- 0.02470 0.02505 0.02522 0.02886 0.03878 Eigenvalues --- 0.04857 0.04886 0.05452 0.05601 0.05626 Eigenvalues --- 0.05688 0.05817 0.06138 0.06305 0.06517 Eigenvalues --- 0.06944 0.08157 0.08299 0.09399 0.12572 Eigenvalues --- 0.14614 0.15215 0.15928 0.15968 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16023 0.16124 0.16153 0.16860 0.17633 Eigenvalues --- 0.17915 0.18903 0.20121 0.22015 0.22101 Eigenvalues --- 0.22709 0.22848 0.23351 0.24058 0.24118 Eigenvalues --- 0.24251 0.24637 0.24830 0.24864 0.25009 Eigenvalues --- 0.25109 0.25596 0.25826 0.26402 0.26767 Eigenvalues --- 0.27303 0.28489 0.28706 0.29784 0.30796 Eigenvalues --- 0.31868 0.32938 0.33724 0.34449 0.34464 Eigenvalues --- 0.34487 0.34529 0.34799 0.35011 0.35174 Eigenvalues --- 0.35395 0.35410 0.35480 0.35491 0.35537 Eigenvalues --- 0.35558 0.35629 0.35742 0.35886 0.36045 Eigenvalues --- 0.36314 0.41229 0.41713 0.42274 0.42469 Eigenvalues --- 0.42899 0.43972 0.44748 0.45465 0.46115 Eigenvalues --- 0.46582 0.46686 0.47418 0.47507 0.47565 Eigenvalues --- 0.48277 0.48793 0.49259 0.50484 0.52131 Eigenvalues --- 0.53214 0.53884 0.55745 0.56430 0.60561 Eigenvalues --- 0.64847 0.65694 1.26341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-9.43341587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23903 0.76097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 -0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 0.00000 2.73750 R9 2.53874 0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 -0.00000 0.00000 2.50215 R13 2.49893 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0.00000 2.04883 R32 2.59563 -0.00000 -0.00000 0.00000 -0.00000 2.59563 R33 2.77842 -0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62177 0.00000 -0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 -0.00000 0.00000 -0.00000 2.04725 R36 2.62001 0.00000 -0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 -0.00000 0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 -0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 -0.00000 0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 -0.00000 0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 -0.00000 0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 -0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 -0.00000 -0.00000 -0.00000 2.64865 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.525691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735719 2.573459 2 9 0 -3.567715 -1.080805 1.756219 3 9 0 -7.015165 -1.102651 -1.407337 4 8 0 -0.869541 0.254840 -1.276627 5 7 0 -2.101414 2.039941 0.701062 6 7 0 1.542116 -1.029967 0.243576 7 7 0 -1.792107 2.733226 -0.416283 8 7 0 -3.458187 3.759792 0.705548 9 7 0 8.625537 0.996967 -1.659498 10 6 0 -1.554068 -0.222827 -0.148141 11 6 0 -0.890935 -1.577608 0.259574 12 6 0 -1.412765 0.801641 1.002534 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803686 -2.531192 -0.935098 15 6 0 0.471256 -1.400490 0.875062 16 6 0 -3.968250 -0.876544 0.479094 17 6 0 -3.517113 -0.278008 -1.770392 18 6 0 2.642941 -0.980769 1.068927 19 6 0 -5.306171 -1.098201 0.197455 20 6 0 -4.851310 -0.488155 -2.104650 21 6 0 -3.097134 2.664157 1.352009 22 6 0 2.394493 -1.330959 2.373637 23 6 0 -5.726274 -0.895026 -1.109088 24 6 0 3.935803 -0.567074 0.504064 25 6 0 -2.635850 3.752550 -0.368680 26 6 0 5.120702 -0.612682 1.253616 27 6 0 3.993200 -0.111798 -0.821312 28 6 0 6.326429 -0.211301 0.702665 29 6 0 5.194624 0.291259 -1.382643 30 6 0 6.371500 0.245300 -0.622808 31 6 0 7.614126 0.659707 -1.195126 32 1 0 -1.539169 -2.019391 1.023184 33 1 0 -0.350884 1.020548 1.141935 34 1 0 -1.825747 0.413256 1.933568 35 1 0 -0.142110 -2.116924 -1.697052 36 1 0 -1.792073 -2.691354 -1.373491 37 1 0 -0.407293 -3.498346 -0.614850 38 1 0 -1.043316 1.214375 -1.337372 39 1 0 -2.808358 0.031750 -2.530125 40 1 0 -5.993344 -1.417635 0.971679 41 1 0 -5.213279 -0.341956 -3.116037 42 1 0 -3.514934 2.294113 2.278053 43 1 0 3.077213 -1.367819 3.210357 44 1 0 -2.648512 4.514073 -1.136230 45 1 0 5.108001 -0.972496 2.277386 46 1 0 3.076947 -0.079037 -1.400296 47 1 0 7.237926 -0.251428 1.289567 48 1 0 5.229518 0.643754 -2.408134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741264 4.679047 0.000000 4 O 4.623871 4.273435 6.295122 0.000000 5 N 5.083532 3.605891 6.202111 2.935192 0.000000 6 N 2.562773 5.329263 8.715380 3.126953 4.786328 7 N 5.943736 4.734910 6.555644 2.780956 1.350842 8 N 7.164155 4.954521 6.384334 4.786940 2.190603 9 N 9.356669 12.831977 15.783013 9.531728 11.033019 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836042 3.106753 6.364776 2.391283 3.840160 12 C 3.680467 2.958961 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121489 6.391103 2.807660 5.025572 15 C 1.752094 4.146315 7.832276 3.027808 4.299473 16 C 5.225330 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249370 9.971246 4.400668 5.636391 19 C 6.528652 2.335011 2.344363 4.866963 4.513538 20 C 7.397162 4.111588 2.355019 4.134266 4.671747 21 C 5.965245 3.795994 6.095391 4.204367 1.343442 22 C 1.713746 5.999308 10.143448 5.147145 5.862904 23 C 7.489791 3.592197 1.339141 4.993808 5.003028 24 C 3.981609 7.624604 11.129420 5.190157 6.579006 25 C 7.083939 5.361426 6.620437 4.022213 2.088780 26 C 4.709849 8.715523 12.433825 6.560315 7.713668 27 C 4.973598 8.046743 11.068392 4.897752 6.640174 28 C 6.084225 9.987998 13.536792 7.477758 8.723338 29 C 6.292201 9.408166 12.289122 6.065200 7.786647 30 C 6.770533 10.305645 13.477213 7.270505 8.761486 31 C 8.196129 11.695015 14.736590 8.493713 9.994613 32 H 2.772038 2.352294 6.060889 3.302977 4.110725 33 H 3.292272 3.891147 7.444420 2.589354 2.073134 34 H 3.408386 2.301765 6.355287 3.353323 2.059409 35 H 4.377549 4.973268 6.953529 2.516183 5.183565 36 H 4.786382 3.942317 5.459469 3.088771 5.175385 37 H 3.819862 4.631926 7.073285 3.839014 5.939216 38 H 5.213673 4.605513 6.405973 0.977034 2.440562 39 H 6.462998 4.493011 4.499415 2.319491 3.869518 40 H 6.929778 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470592 42 H 5.868734 3.415431 6.113241 4.877755 2.132966 43 H 2.449010 6.808228 11.101780 6.192166 6.687867 44 H 8.019494 6.365050 7.119603 4.617956 3.129902 45 H 4.442810 8.692030 12.671435 7.061754 7.970899 46 H 4.898034 7.424194 10.143892 3.962516 5.976721 47 H 6.786613 10.847465 14.530948 8.518960 9.634312 48 H 7.114955 9.884698 12.409020 6.215310 8.084491 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609534 10.634260 12.619153 0.000000 10 C 3.223550 2.977719 4.496188 10.363226 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387110 1.547112 13 C 4.667685 3.429263 4.403601 11.811608 1.535048 14 C 3.024192 5.381472 7.022433 10.093706 2.551651 15 C 1.297229 4.886511 6.488279 8.869277 2.556515 16 C 5.517531 4.309030 4.669803 12.910735 2.578574 17 C 5.497028 3.725155 4.736831 12.209906 2.547212 18 C 1.376750 5.972374 7.734902 6.866382 4.435156 19 C 6.848782 5.234993 5.222384 14.210225 3.868332 20 C 6.832542 4.752536 5.280441 13.565734 3.843193 21 C 6.033060 2.198800 1.322379 12.217598 3.600858 22 C 2.313936 6.467524 7.934237 7.778903 4.814400 23 C 7.394417 5.396467 5.486752 14.486444 4.333887 24 C 2.451910 6.674427 8.569331 5.396372 5.539184 25 C 6.379870 1.324081 1.352869 11.665260 4.125835 26 C 3.741736 7.859427 9.644492 4.833329 6.831505 27 C 2.825745 6.459720 8.534850 4.836369 5.589066 28 C 4.875513 8.708210 10.559749 3.510786 7.926301 29 C 4.210824 7.464011 9.553135 3.513664 6.879907 30 C 5.069505 8.536798 10.523257 2.592375 7.953558 31 C 6.464841 9.663504 11.654149 1.162900 9.269888 32 H 3.328823 4.972264 6.097744 10.936930 2.144730 33 H 2.931742 2.727349 4.165239 9.403442 2.158223 34 H 4.035030 3.302300 3.920739 11.067075 2.193609 35 H 2.790006 5.280796 7.162725 9.304265 2.824952 36 H 4.061026 5.508386 6.979657 11.054959 2.766181 37 H 3.260366 6.386676 7.983230 10.143527 3.501704 38 H 3.771065 1.927693 4.060082 9.676659 1.934087 39 H 5.267570 3.577578 4.978971 11.507545 2.704053 40 H 7.580473 6.066834 5.770926 15.048756 4.731674 41 H 7.575996 5.333838 5.874452 13.979522 4.713006 42 H 6.384541 3.228064 2.150396 12.828793 4.008292 43 H 3.357448 7.326757 8.676284 7.751877 5.834319 44 H 7.085309 2.103133 2.148642 11.821506 4.961084 45 H 4.105511 8.282495 9.911851 5.634794 7.129400 46 H 2.441780 5.708309 7.866331 5.657899 4.799465 47 H 5.843156 9.662276 11.438434 3.490120 8.908814 48 H 4.840438 7.591877 9.740684 3.495448 7.202470 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101742 1.395333 3.840868 4.487820 17 C 3.564623 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430591 5.906456 4.277753 2.220352 19 C 4.441621 4.406378 2.451469 4.858859 5.824877 20 C 4.739307 4.810588 2.442033 4.682426 6.167718 21 C 4.904416 2.535389 3.620228 6.122288 5.429755 22 C 3.914605 4.574179 6.191600 4.755696 2.439139 23 C 5.071455 5.093524 2.798980 5.190297 6.527000 24 C 4.937444 5.543377 7.039904 5.328387 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144496 26 C 6.169196 6.689509 8.337943 6.600722 4.730887 27 C 5.212646 5.777996 7.045882 5.373689 4.116126 28 C 7.358904 7.810960 9.438493 7.674810 5.977202 29 C 6.574463 7.043234 8.314343 6.644264 5.501767 30 C 7.539533 7.971577 9.434572 7.699983 6.305959 31 C 8.913910 9.291642 10.732737 9.006054 7.716909 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831465 4.235992 3.112287 35 H 2.163328 4.173769 3.550873 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718949 38 H 3.220035 2.404580 2.743662 3.774722 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154344 5.089975 3.427464 5.639890 6.465345 41 H 5.621765 5.719646 3.427543 5.384585 7.025902 42 H 5.094100 2.876376 3.923202 6.399905 5.613216 43 H 4.949478 5.453525 7.193322 5.796518 3.499383 44 H 6.491989 4.459096 5.035332 7.285575 6.982858 45 H 6.358063 6.877005 8.610095 6.906348 4.863033 46 H 4.554664 5.167852 6.194172 4.613978 3.703122 47 H 8.300483 8.719277 10.425319 8.649508 6.876043 48 H 7.036410 7.468434 8.560277 6.974932 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424611 0.000000 21 C 3.749318 4.310696 6.805444 4.513111 4.996268 22 C 6.654343 7.295805 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262299 9.166514 25 C 4.891066 4.357387 7.234408 5.566050 5.089738 26 C 9.125709 9.157974 2.511752 10.491467 10.523045 27 C 8.103121 7.571868 2.480184 9.406868 8.945052 28 C 10.318574 10.149670 3.780783 11.677295 11.528206 29 C 9.422743 8.738923 3.760231 10.709528 10.101958 30 C 10.458641 9.968725 4.274034 11.783286 11.343954 31 C 11.803157 11.185469 5.703489 13.113489 12.551172 32 H 2.739082 3.840410 4.309393 3.964937 4.806070 33 H 4.138074 4.493651 3.601886 5.471380 5.750681 34 H 2.892992 4.130119 4.760260 4.172762 5.125795 35 H 4.573128 3.844169 4.086318 5.594147 4.999559 36 H 3.385462 2.992914 5.344236 4.165921 3.840261 37 H 4.555324 4.623510 4.298514 5.515392 5.570462 38 H 4.028242 2.921368 4.919087 5.086811 4.241244 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673530 4.796427 7.078578 4.364082 5.360504 43 H 7.572299 8.335508 2.219037 8.912430 9.585645 44 H 5.780116 4.911280 7.940748 6.351338 5.550896 45 H 9.253183 9.552980 2.745353 10.620588 10.891497 46 H 7.335048 6.607435 2.664309 8.594660 7.969991 47 H 11.252823 11.181902 4.657736 12.619988 12.558916 48 H 9.759423 8.818159 4.628111 10.992009 10.148716 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786017 2.540563 9.801303 0.000000 25 C 2.087619 7.659421 5.630177 7.912488 0.000000 26 C 8.847609 3.033576 11.104908 1.402817 9.047165 27 C 7.918464 3.774906 9.755226 1.402566 7.686506 28 C 9.873877 4.416549 12.207276 2.425100 9.858111 29 C 9.047774 4.958020 10.988544 2.425083 8.621194 30 C 9.970246 5.223013 12.161125 2.804000 9.669424 31 C 11.190925 6.628981 13.430967 4.233474 10.738282 32 H 4.946818 4.215609 4.831421 5.688060 6.037823 33 H 3.207409 3.818870 6.134439 4.615529 3.868703 34 H 2.649753 4.587632 5.116979 6.016642 4.136121 35 H 6.394347 4.860309 5.746444 4.886340 6.514141 36 H 6.149230 5.780915 4.332971 6.391115 6.576132 37 H 7.005728 4.634503 5.942483 5.357873 7.589636 38 H 3.681413 5.662936 5.141185 5.599649 3.149105 39 H 4.699353 7.278291 3.375277 7.419475 4.306502 40 H 5.019333 8.504634 2.161953 9.976476 6.308735 41 H 5.786036 9.433601 2.144037 9.841824 5.563820 42 H 1.081225 6.933370 5.151054 8.175996 3.147224 43 H 7.604791 1.080540 9.817461 2.949982 8.465624 44 H 3.132856 8.480299 6.223481 8.477135 1.081300 45 H 9.022517 2.738775 11.351464 2.164044 9.449601 46 H 7.295174 4.034306 8.845753 2.145320 6.955670 47 H 10.738621 5.079315 13.199933 3.408909 10.782999 48 H 9.357021 5.899338 11.139333 3.408915 8.699886 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135811 8.077101 7.514723 8.391472 33 H 5.711232 4.899756 6.804184 6.136613 6.993267 34 H 7.054646 6.459503 8.268202 7.765162 8.588255 35 H 6.218230 4.678486 7.157656 5.863354 7.011507 36 H 7.681734 6.358332 8.739060 7.596709 8.708123 37 H 6.509758 5.556588 7.608122 6.806767 7.743835 38 H 6.931556 5.233693 7.778653 6.306035 7.511938 39 H 8.809199 7.014402 9.693005 8.088991 9.378340 40 H 11.146724 10.229911 12.381616 11.560007 12.577644 41 H 11.223115 9.490942 12.155839 10.570243 11.864576 42 H 9.169141 8.471514 10.276740 9.657563 10.504961 43 H 2.928295 4.320993 4.264207 5.322745 5.305434 44 H 9.610185 8.100012 10.308262 8.911097 9.992329 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308637 3.266091 0.000000 34 H 9.947897 2.613178 1.780647 0.000000 35 H 8.253533 3.059570 4.236409 4.734748 0.000000 36 H 9.986892 2.501908 4.709841 4.536119 1.776806 37 H 9.053689 2.480243 4.848698 4.879249 1.774771 38 H 8.676358 4.034271 2.581471 3.457317 3.469740 39 H 10.526382 4.294651 4.527795 4.586461 3.524158 40 H 13.934620 4.494935 6.149071 4.652554 6.469009 41 H 13.009056 5.783253 6.605272 6.127334 5.557048 42 H 11.772435 4.907613 3.594989 2.551401 6.828957 43 H 6.640988 5.149685 4.662030 5.370422 5.916745 44 H 10.962725 6.969926 4.761706 5.188189 7.111026 45 H 4.582913 6.844989 5.921225 7.079221 6.683528 46 H 4.601503 5.562980 4.407046 5.949236 3.821436 47 H 2.673087 8.957345 7.696087 9.110801 8.177096 48 H 2.675443 8.042475 6.624640 8.287356 6.081231 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810022 0.000000 39 H 3.128247 4.679206 2.436522 0.000000 40 H 4.977234 6.168501 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793163 2.503316 4.298257 42 H 6.415365 7.181846 4.510657 5.360608 4.650398 43 H 6.817138 5.595814 6.657953 8.339777 9.342867 44 H 7.260025 8.336292 3.674931 4.696777 7.128558 45 H 7.993398 6.720373 7.462411 9.316084 11.186728 46 H 5.525602 4.944545 4.318963 5.993797 9.470390 47 H 9.725534 8.521657 8.810695 10.751654 13.286368 48 H 7.841950 7.221253 6.389099 8.062065 11.900634 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598378 0.000000 44 H 5.837695 4.163681 9.288348 0.000000 45 H 11.662565 9.220941 2.269540 10.095479 0.000000 46 H 8.469990 7.912963 4.787388 7.344881 4.295206 47 H 13.207954 11.094182 4.716703 11.239935 2.456075 48 H 10.513076 10.057310 6.343996 8.869074 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380689536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2423 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3090 380. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000176 -0.000000931 -0.000000606 2 9 0.000000113 -0.000000840 -0.000000182 3 9 0.000000051 0.000000166 -0.000000157 4 8 -0.000000051 0.000000360 0.000000115 5 7 -0.000000213 -0.000000398 0.000001047 6 7 0.000000122 -0.000000061 -0.000000462 7 7 -0.000000012 0.000000081 0.000000837 8 7 -0.000000127 -0.000000647 0.000001572 9 7 -0.000000095 0.000001036 0.000000149 10 6 0.000000029 -0.000000051 0.000000014 11 6 0.000000048 -0.000000151 -0.000000572 12 6 -0.000000008 -0.000000536 0.000000328 13 6 0.000000035 0.000000053 -0.000000079 14 6 0.000000095 0.000000307 -0.000000906 15 6 0.000000086 -0.000000263 -0.000000421 16 6 -0.000000029 -0.000000391 -0.000000194 17 6 -0.000000073 0.000000473 0.000000004 18 6 0.000000004 -0.000000270 -0.000000384 19 6 0.000000041 -0.000000340 -0.000000226 20 6 -0.000000069 0.000000514 0.000000030 21 6 -0.000000193 -0.000000473 0.000001085 22 6 0.000000133 -0.000000751 -0.000000465 23 6 0.000000013 0.000000125 -0.000000150 24 6 0.000000081 0.000000008 -0.000000267 25 6 -0.000000282 0.000000099 0.000001612 26 6 0.000000119 -0.000000202 -0.000000320 27 6 -0.000000029 0.000000514 -0.000000179 28 6 0.000000004 0.000000064 -0.000000259 29 6 0.000000038 0.000000764 0.000000033 30 6 0.000000020 0.000000572 -0.000000102 31 6 -0.000000204 0.000000779 0.000000122 32 1 0.000000132 -0.000000482 -0.000000650 33 1 0.000000024 -0.000000411 0.000000433 34 1 0.000000015 -0.000000811 0.000000260 35 1 0.000000053 0.000000617 -0.000000729 36 1 0.000000090 0.000000418 -0.000000892 37 1 0.000000152 0.000000205 -0.000001230 38 1 -0.000000100 0.000000492 0.000000519 39 1 -0.000000054 0.000000790 0.000000127 40 1 0.000000109 -0.000000664 -0.000000314 41 1 -0.000000075 0.000000882 0.000000060 42 1 -0.000000020 -0.000000988 0.000000906 43 1 0.000000143 -0.000001021 -0.000000581 44 1 -0.000000250 0.000000255 0.000001773 45 1 0.000000100 -0.000000580 -0.000000476 46 1 -0.000000052 0.000000664 -0.000000085 47 1 0.000000029 -0.000000115 -0.000000262 48 1 -0.000000123 0.000001139 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001773 RMS 0.000000495 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 0.000000030 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 29 DE= -4.18D-11 DEPred=-3.53D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00094 0.00301 0.00304 0.00367 0.00516 Eigenvalues --- 0.00708 0.00961 0.01298 0.01368 0.01486 Eigenvalues --- 0.01791 0.01868 0.01980 0.02045 0.02062 Eigenvalues --- 0.02125 0.02133 0.02152 0.02168 0.02171 Eigenvalues --- 0.02177 0.02186 0.02202 0.02212 0.02229 Eigenvalues --- 0.02234 0.02247 0.02262 0.02269 0.02280 Eigenvalues --- 0.02468 0.02505 0.02525 0.02887 0.03878 Eigenvalues --- 0.04870 0.04884 0.05470 0.05608 0.05637 Eigenvalues --- 0.05692 0.05819 0.06135 0.06323 0.06520 Eigenvalues --- 0.06958 0.08166 0.08307 0.09390 0.12582 Eigenvalues --- 0.14609 0.15224 0.15955 0.15967 0.15989 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16014 Eigenvalues --- 0.16023 0.16131 0.16168 0.16872 0.17644 Eigenvalues --- 0.17970 0.18934 0.19982 0.22025 0.22080 Eigenvalues --- 0.22720 0.22841 0.23358 0.24055 0.24119 Eigenvalues --- 0.24258 0.24630 0.24824 0.24872 0.25013 Eigenvalues --- 0.25106 0.25602 0.25833 0.26392 0.26848 Eigenvalues --- 0.27337 0.28488 0.28703 0.29778 0.30835 Eigenvalues --- 0.31883 0.32925 0.33688 0.34450 0.34478 Eigenvalues --- 0.34490 0.34535 0.34798 0.35017 0.35183 Eigenvalues --- 0.35395 0.35411 0.35478 0.35496 0.35525 Eigenvalues --- 0.35566 0.35633 0.35761 0.35888 0.36052 Eigenvalues --- 0.36315 0.41242 0.41699 0.42300 0.42528 Eigenvalues --- 0.42907 0.43948 0.44834 0.45473 0.46182 Eigenvalues --- 0.46620 0.46746 0.47414 0.47510 0.47575 Eigenvalues --- 0.48306 0.48783 0.49285 0.50541 0.52090 Eigenvalues --- 0.53245 0.53937 0.55701 0.56449 0.60679 Eigenvalues --- 0.64900 0.65647 1.26407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.96705531D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90930 0.09070 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 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 -0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 -0.00000 0.00000 -0.00000 2.65251 R6 1.84633 0.00000 -0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 -0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 -0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 0.00000 2.60168 R12 2.50215 0.00000 -0.00000 0.00000 0.00000 2.50215 R13 2.49893 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3.14090 0.00000 -0.00000 0.00000 0.00000 3.14090 D98 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 -0.00000 -0.00000 -0.00000 -0.00000 -3.13571 D102 0.01444 -0.00000 -0.00000 0.00000 -0.00000 0.01444 D103 0.00506 -0.00000 -0.00000 -0.00000 -0.00000 0.00506 D104 -3.12797 -0.00000 -0.00000 0.00000 -0.00000 -3.12797 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13658 D106 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13934 -0.00000 0.00000 0.00000 0.00000 3.13934 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 -0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 -0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00078 D114 -3.13966 -0.00000 -0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 -0.00000 0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 0.00000 0.00000 -0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 -0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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=-1.065235D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735713 2.573460 2 9 0 -3.567716 -1.080806 1.756218 3 9 0 -7.015163 -1.102652 -1.407340 4 8 0 -0.869541 0.254844 -1.276626 5 7 0 -2.101417 2.039940 0.701065 6 7 0 1.542117 -1.029968 0.243575 7 7 0 -1.792112 2.733228 -0.416278 8 7 0 -3.458194 3.759788 0.705554 9 7 0 8.625540 0.996957 -1.659501 10 6 0 -1.554068 -0.222826 -0.148140 11 6 0 -0.890934 -1.577606 0.259573 12 6 0 -1.412766 0.801641 1.002536 13 6 0 -3.035295 -0.462271 -0.472184 14 6 0 -0.803685 -2.531189 -0.935100 15 6 0 0.471257 -1.400488 0.875062 16 6 0 -3.968250 -0.876545 0.479092 17 6 0 -3.517113 -0.278006 -1.770392 18 6 0 2.642941 -0.980767 1.068927 19 6 0 -5.306171 -1.098202 0.197453 20 6 0 -4.851309 -0.488154 -2.104651 21 6 0 -3.097139 2.664153 1.352013 22 6 0 2.394492 -1.330952 2.373638 23 6 0 -5.726273 -0.895026 -1.109091 24 6 0 3.935804 -0.567074 0.504064 25 6 0 -2.635857 3.752551 -0.368674 26 6 0 5.120702 -0.612677 1.253618 27 6 0 3.993203 -0.111806 -0.821316 28 6 0 6.326430 -0.211298 0.702666 29 6 0 5.194627 0.291248 -1.382647 30 6 0 6.371503 0.245295 -0.622809 31 6 0 7.614129 0.659699 -1.195129 32 1 0 -1.539167 -2.019391 1.023182 33 1 0 -0.350886 1.020549 1.141937 34 1 0 -1.825747 0.413254 1.933569 35 1 0 -0.142109 -2.116919 -1.697054 36 1 0 -1.792071 -2.691351 -1.373493 37 1 0 -0.407290 -3.498343 -0.614853 38 1 0 -1.043317 1.214379 -1.337370 39 1 0 -2.808357 0.031753 -2.530125 40 1 0 -5.993344 -1.417637 0.971676 41 1 0 -5.213277 -0.341954 -3.116038 42 1 0 -3.514939 2.294108 2.278056 43 1 0 3.077212 -1.367810 3.210359 44 1 0 -2.648519 4.514075 -1.136223 45 1 0 5.108000 -0.972484 2.277390 46 1 0 3.076951 -0.079049 -1.400301 47 1 0 7.237925 -0.251421 1.289570 48 1 0 5.229523 0.643737 -2.408139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623869 4.273435 6.295122 0.000000 5 N 5.083527 3.605889 6.202109 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126955 4.786332 7 N 5.943732 4.734909 6.555642 2.780957 1.350842 8 N 7.164150 4.954517 6.384330 4.786940 2.190602 9 N 9.356669 12.831980 15.783014 9.531730 11.033028 10 C 3.868395 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106754 6.364776 2.391284 3.840160 12 C 3.680463 2.958961 6.389107 2.405963 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917139 14 C 3.915308 4.121489 6.391103 2.807660 5.025572 15 C 1.752095 4.146316 7.832277 3.027808 4.299474 16 C 5.225329 1.353958 3.590742 3.736922 3.469903 17 C 6.255216 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249371 9.971246 4.400668 5.636393 19 C 6.528651 2.335011 2.344363 4.866963 4.513536 20 C 7.397161 4.111588 2.355019 4.134265 4.671746 21 C 5.965240 3.795991 6.095389 4.204368 1.343442 22 C 1.713746 5.999309 10.143448 5.147144 5.862902 23 C 7.489790 3.592197 1.339141 4.993808 5.003027 24 C 3.981609 7.624606 11.129420 5.190158 6.579010 25 C 7.083934 5.361424 6.620434 4.022214 2.088780 26 C 4.709849 8.715524 12.433825 6.560315 7.713669 27 C 4.973598 8.046746 11.068393 4.897756 6.640184 28 C 6.084225 9.988000 13.536793 7.477759 8.723341 29 C 6.292201 9.408170 12.289123 6.065204 7.786658 30 C 6.770533 10.305648 13.477213 7.270507 8.761494 31 C 8.196129 11.695018 14.736591 8.493715 9.994621 32 H 2.772039 2.352295 6.060890 3.302977 4.110724 33 H 3.292268 3.891148 7.444420 2.589354 2.073134 34 H 3.408381 2.301765 6.355288 3.353323 2.059409 35 H 4.377551 4.973269 6.953528 2.516183 5.183565 36 H 4.786384 3.942317 5.459469 3.088772 5.175385 37 H 3.819866 4.631927 7.073285 3.839014 5.939216 38 H 5.213670 4.605513 6.405972 0.977034 2.440562 39 H 6.462996 4.493011 4.499415 2.319491 3.869519 40 H 6.929778 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754751 5.470592 42 H 5.868728 3.415427 6.113239 4.877755 2.132966 43 H 2.449010 6.808228 11.101779 6.192164 6.687863 44 H 8.019489 6.365047 7.119600 4.617957 3.129902 45 H 4.442810 8.692030 12.671435 7.061753 7.970897 46 H 4.898034 7.424198 10.143894 3.962521 5.976734 47 H 6.786613 10.847466 14.530948 8.518960 9.634313 48 H 7.114955 9.884702 12.409022 6.215315 8.084505 6 7 8 9 10 6 N 0.000000 7 N 5.070910 0.000000 8 N 6.939618 2.255696 0.000000 9 N 7.609533 10.634271 12.619166 0.000000 10 C 3.223551 2.977720 4.496187 10.363228 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558391 2.426513 3.608685 10.387116 1.547112 13 C 4.667686 3.429262 4.403600 11.811610 1.535048 14 C 3.024191 5.381473 7.022433 10.093703 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556515 16 C 5.517532 4.309028 4.669799 12.910738 2.578575 17 C 5.497028 3.725155 4.736830 12.209907 2.547212 18 C 1.376750 5.972377 7.734905 6.866382 4.435157 19 C 6.848784 5.234991 5.222380 14.210226 3.868332 20 C 6.832542 4.752535 5.280439 13.565735 3.843193 21 C 6.033064 2.198800 1.322379 12.217609 3.600858 22 C 2.313936 6.467523 7.934235 7.778903 4.814399 23 C 7.394418 5.396466 5.486749 14.486445 4.333887 24 C 2.451910 6.674432 8.569337 5.396371 5.539185 25 C 6.379875 1.324081 1.352869 11.665273 4.125836 26 C 3.741736 7.859429 9.644495 4.833329 6.831505 27 C 2.825744 6.459732 8.534863 4.836368 5.589070 28 C 4.875513 8.708214 10.559754 3.510786 7.926301 29 C 4.210824 7.464024 9.553149 3.513664 6.879910 30 C 5.069505 8.536807 10.523267 2.592375 7.953560 31 C 6.464841 9.663513 11.654161 1.162900 9.269890 32 H 3.328823 4.972264 6.097742 10.936929 2.144730 33 H 2.931746 2.727349 4.165240 9.403448 2.158223 34 H 4.035032 3.302301 3.920739 11.067080 2.193609 35 H 2.790004 5.280798 7.162725 9.304262 2.824952 36 H 4.061025 5.508386 6.979656 11.054956 2.766181 37 H 3.260363 6.386677 7.983230 10.143522 3.501704 38 H 3.771068 1.927694 4.060083 9.676665 1.934086 39 H 5.267570 3.577579 4.978971 11.507546 2.704053 40 H 7.580475 6.066832 5.770922 15.048758 4.731674 41 H 7.575997 5.333837 5.874451 13.979522 4.713006 42 H 6.384544 3.228064 2.150396 12.828803 4.008291 43 H 3.357448 7.326754 8.676280 7.751877 5.834318 44 H 7.085315 2.103133 2.148642 11.821521 4.961084 45 H 4.105512 8.282493 9.911849 5.634793 7.129399 46 H 2.441780 5.708325 7.866347 5.657898 4.799470 47 H 5.843156 9.662278 11.438437 3.490120 8.908814 48 H 4.840438 7.591893 9.740703 3.495447 7.202474 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840868 4.487821 17 C 3.564623 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430592 5.906456 4.277753 2.220352 19 C 4.441622 4.406377 2.451469 4.858859 5.824878 20 C 4.739307 4.810588 2.442033 4.682425 6.167718 21 C 4.904415 2.535389 3.620227 6.122288 5.429755 22 C 3.914605 4.574177 6.191599 4.755697 2.439139 23 C 5.071455 5.093524 2.798980 5.190297 6.527000 24 C 4.937444 5.543380 7.039905 5.328386 3.582639 25 C 5.643583 3.476210 4.234972 6.569862 6.144497 26 C 6.169196 6.689510 8.337943 6.600722 4.730887 27 C 5.212646 5.778003 7.045885 5.373685 4.116126 28 C 7.358904 7.810962 9.438493 7.674810 5.977202 29 C 6.574462 7.043241 8.314346 6.644260 5.501767 30 C 7.539533 7.971581 9.434574 7.699981 6.305959 31 C 8.913910 9.291647 10.732739 9.006052 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235992 3.112287 35 H 2.163328 4.173769 3.550873 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718949 38 H 3.220035 2.404580 2.743661 3.774722 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154345 5.089974 3.427464 5.639890 6.465346 41 H 5.621765 5.719646 3.427543 5.384584 7.025902 42 H 5.094099 2.876376 3.923200 6.399904 5.613215 43 H 4.949478 5.453522 7.193321 5.796520 3.499383 44 H 6.491990 4.459096 5.035331 7.285576 6.982859 45 H 6.358063 6.877002 8.610094 6.906350 4.863034 46 H 4.554664 5.167862 6.194175 4.613972 3.703122 47 H 8.300483 8.719277 10.425320 8.649508 6.876043 48 H 7.036409 7.468444 8.560280 6.974927 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424611 0.000000 21 C 3.749316 4.310695 6.805446 4.513108 4.996266 22 C 6.654343 7.295804 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797607 1.470274 9.262300 9.166514 25 C 4.891064 4.357386 7.234411 5.566047 5.089737 26 C 9.125709 9.157974 2.511752 10.491468 10.523045 27 C 8.103124 7.571869 2.480184 9.406870 8.945053 28 C 10.318575 10.149670 3.780783 11.677296 11.528206 29 C 9.422746 8.738925 3.760231 10.709531 10.101960 30 C 10.458643 9.968726 4.274034 11.783288 11.343955 31 C 11.803159 11.185471 5.703488 13.113491 12.551173 32 H 2.739083 3.840410 4.309393 3.964938 4.806070 33 H 4.138074 4.493651 3.601888 5.471381 5.750680 34 H 2.892992 4.130120 4.760260 4.172763 5.125796 35 H 4.573128 3.844169 4.086318 5.594147 4.999558 36 H 3.385462 2.992914 5.344236 4.165920 3.840261 37 H 4.555324 4.623509 4.298513 5.515392 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399965 1.084112 42 H 3.673527 4.796427 7.078579 4.364079 5.360503 43 H 7.572298 8.335507 2.219037 8.912430 9.585644 44 H 5.780114 4.911279 7.940751 6.351335 5.550895 45 H 9.253183 9.552979 2.745353 10.620588 10.891496 46 H 7.335051 6.607437 2.664309 8.594662 7.969993 47 H 11.252823 11.181901 4.657736 12.619988 12.558916 48 H 9.759427 8.818162 4.628111 10.992012 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867503 0.000000 23 C 5.063313 8.846822 0.000000 24 C 7.786022 2.540563 9.801304 0.000000 25 C 2.087619 7.659418 5.630175 7.912493 0.000000 26 C 8.847610 3.033576 11.104908 1.402817 9.047168 27 C 7.918475 3.774907 9.755227 1.402567 7.686518 28 C 9.873881 4.416549 12.207277 2.425100 9.858116 29 C 9.047786 4.958020 10.988546 2.425083 8.621208 30 C 9.970255 5.223013 12.161126 2.804000 9.669434 31 C 11.190935 6.628981 13.430968 4.233473 10.738294 32 H 4.946816 4.215609 4.831422 5.688060 6.037823 33 H 3.207409 3.818868 6.134439 4.615532 3.868703 34 H 2.649753 4.587629 5.116980 6.016644 4.136121 35 H 6.394347 4.860311 5.746444 4.886339 6.514143 36 H 6.149229 5.780916 4.332971 6.391114 6.576132 37 H 7.005727 4.634506 5.942483 5.357871 7.589636 38 H 3.681414 5.662934 5.141185 5.599652 3.149106 39 H 4.699354 7.278290 3.375277 7.419475 4.306503 40 H 5.019330 8.504634 2.161953 9.976477 6.308732 41 H 5.786035 9.433601 2.144037 9.841824 5.563819 42 H 1.081225 6.933367 5.151052 8.176000 3.147224 43 H 7.604787 1.080540 9.817460 2.949982 8.465620 44 H 3.132856 8.480297 6.223478 8.477141 1.081300 45 H 9.022514 2.738775 11.351463 2.164044 9.449599 46 H 7.295188 4.034306 8.845755 2.145320 6.955687 47 H 10.738623 5.079315 13.199933 3.408909 10.783002 48 H 9.357037 5.899339 11.139336 3.408915 8.699905 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810713 6.135810 8.077101 7.514723 8.391472 33 H 5.711232 4.899764 6.804187 6.136621 6.993272 34 H 7.054646 6.459509 8.268203 7.765168 8.588259 35 H 6.218230 4.678482 7.157656 5.863350 7.011504 36 H 7.681734 6.358329 8.739060 7.596706 8.708121 37 H 6.509758 5.556582 7.608121 6.806761 7.743832 38 H 6.931557 5.233699 7.778655 6.306042 7.511942 39 H 8.809199 7.014403 9.693005 8.088993 9.378341 40 H 11.146725 10.229913 12.381617 11.560010 12.577645 41 H 11.223115 9.490943 12.155839 10.570244 11.864577 42 H 9.169142 8.471524 10.276743 9.657574 10.504969 43 H 2.928295 4.320993 4.264207 5.322746 5.305435 44 H 9.610188 8.100025 10.308267 8.911113 9.992341 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308643 3.266091 0.000000 34 H 9.947901 2.613177 1.780647 0.000000 35 H 8.253530 3.059570 4.236409 4.734748 0.000000 36 H 9.986889 2.501908 4.709842 4.536119 1.776806 37 H 9.053684 2.480242 4.848699 4.879249 1.774771 38 H 8.676363 4.034271 2.581471 3.457317 3.469740 39 H 10.526383 4.294651 4.527794 4.586462 3.524157 40 H 13.934622 4.494936 6.149071 4.652555 6.469009 41 H 13.009056 5.783254 6.605272 6.127335 5.557047 42 H 11.772444 4.907612 3.594989 2.551401 6.828956 43 H 6.640988 5.149686 4.662026 5.370418 5.916747 44 H 10.962738 6.969926 4.761706 5.188189 7.111027 45 H 4.582913 6.844990 5.921222 7.079218 6.683530 46 H 4.601503 5.562980 4.407057 5.949243 3.821429 47 H 2.673087 8.957346 7.696087 9.110801 8.177097 48 H 2.675443 8.042474 6.624651 8.287364 6.081225 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810022 0.000000 39 H 3.128247 4.679206 2.436522 0.000000 40 H 4.977234 6.168501 6.063165 4.950504 0.000000 41 H 4.501198 6.270266 4.793162 2.503316 4.298256 42 H 6.415363 7.181844 4.510658 5.360608 4.650394 43 H 6.817139 5.595817 6.657950 8.339776 9.342867 44 H 7.260025 8.336293 3.674932 4.696778 7.128555 45 H 7.993400 6.720376 7.462410 9.316083 11.186728 46 H 5.525597 4.944536 4.318973 5.993799 9.470393 47 H 9.725534 8.521658 8.810696 10.751653 13.286369 48 H 7.841945 7.221245 6.389109 8.062067 11.900637 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478926 7.598374 0.000000 44 H 5.837694 4.163681 9.288344 0.000000 45 H 11.662564 9.220938 2.269540 10.095477 0.000000 46 H 8.469992 7.912976 4.787388 7.344898 4.295206 47 H 13.207953 11.094183 4.716703 11.239938 2.456075 48 H 10.513077 10.057324 6.343996 8.869095 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380025398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1316 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 948. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000159 -0.000000853 -0.000000693 2 9 0.000000157 -0.000000850 -0.000000086 3 9 0.000000096 0.000000175 -0.000000138 4 8 -0.000000075 0.000000439 0.000000132 5 7 -0.000000274 -0.000000265 0.000000905 6 7 -0.000000117 -0.000000011 -0.000000448 7 7 -0.000000085 0.000000052 0.000001145 8 7 -0.000000253 -0.000000366 0.000001742 9 7 -0.000000264 0.000000998 0.000000231 10 6 0.000000104 -0.000000004 0.000000045 11 6 0.000000121 -0.000000163 -0.000000519 12 6 -0.000000009 -0.000000427 0.000000357 13 6 0.000000091 0.000000042 -0.000000110 14 6 0.000000105 0.000000317 -0.000000896 15 6 0.000000125 -0.000000306 -0.000000461 16 6 -0.000000068 -0.000000391 -0.000000264 17 6 -0.000000147 0.000000468 -0.000000062 18 6 0.000000014 -0.000000265 -0.000000398 19 6 -0.000000049 -0.000000341 -0.000000285 20 6 -0.000000086 0.000000496 0.000000097 21 6 0.000000039 -0.000000830 0.000001070 22 6 0.000000087 -0.000000849 -0.000000381 23 6 0.000000048 0.000000145 -0.000000211 24 6 0.000000074 0.000000009 -0.000000270 25 6 -0.000000125 -0.000000114 0.000001282 26 6 0.000000212 -0.000000220 -0.000000280 27 6 -0.000000069 0.000000549 -0.000000254 28 6 0.000000002 0.000000027 -0.000000205 29 6 -0.000000022 0.000000794 -0.000000012 30 6 -0.000000122 0.000000517 -0.000000002 31 6 0.000000229 0.000000913 -0.000000085 32 1 0.000000124 -0.000000479 -0.000000657 33 1 -0.000000059 -0.000000444 0.000000428 34 1 0.000000030 -0.000000808 0.000000245 35 1 0.000000045 0.000000605 -0.000000733 36 1 0.000000089 0.000000415 -0.000000899 37 1 0.000000147 0.000000208 -0.000001241 38 1 -0.000000070 0.000000406 0.000000498 39 1 -0.000000068 0.000000772 0.000000162 40 1 0.000000116 -0.000000662 -0.000000297 41 1 -0.000000057 0.000000877 0.000000092 42 1 -0.000000062 -0.000000977 0.000000948 43 1 0.000000201 -0.000001034 -0.000000539 44 1 -0.000000281 0.000000338 0.000001740 45 1 0.000000094 -0.000000614 -0.000000458 46 1 -0.000000076 0.000000677 -0.000000081 47 1 0.000000053 -0.000000131 -0.000000265 48 1 -0.000000122 0.000001169 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001742 RMS 0.000000498 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 0.000000048 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 30 DE= 6.00D-11 DEPred=-1.07D-12 R=-5.64D+01 Trust test=-5.64D+01 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00107 0.00294 0.00319 0.00385 0.00510 Eigenvalues --- 0.00688 0.00960 0.01281 0.01367 0.01486 Eigenvalues --- 0.01793 0.01861 0.01966 0.02044 0.02063 Eigenvalues --- 0.02125 0.02133 0.02152 0.02165 0.02172 Eigenvalues --- 0.02176 0.02187 0.02202 0.02211 0.02231 Eigenvalues --- 0.02239 0.02258 0.02264 0.02269 0.02280 Eigenvalues --- 0.02470 0.02505 0.02525 0.02888 0.03870 Eigenvalues --- 0.04853 0.04883 0.05457 0.05601 0.05626 Eigenvalues --- 0.05689 0.05822 0.06143 0.06309 0.06514 Eigenvalues --- 0.06953 0.08146 0.08298 0.09381 0.12555 Eigenvalues --- 0.14578 0.15231 0.15871 0.15964 0.15988 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16012 Eigenvalues --- 0.16025 0.16116 0.16180 0.16828 0.17657 Eigenvalues --- 0.17950 0.18927 0.20080 0.22030 0.22100 Eigenvalues --- 0.22721 0.22882 0.23311 0.23991 0.24118 Eigenvalues --- 0.24255 0.24624 0.24829 0.24849 0.25010 Eigenvalues --- 0.25101 0.25609 0.25826 0.26406 0.26798 Eigenvalues --- 0.27322 0.28477 0.28691 0.29757 0.30772 Eigenvalues --- 0.31871 0.32915 0.33741 0.34451 0.34463 Eigenvalues --- 0.34478 0.34533 0.34801 0.34983 0.35176 Eigenvalues --- 0.35396 0.35411 0.35474 0.35496 0.35514 Eigenvalues --- 0.35565 0.35634 0.35795 0.35883 0.36058 Eigenvalues --- 0.36351 0.41258 0.41704 0.42307 0.42595 Eigenvalues --- 0.42907 0.43880 0.44771 0.45459 0.46140 Eigenvalues --- 0.46564 0.46679 0.47382 0.47513 0.47575 Eigenvalues --- 0.48315 0.48756 0.49302 0.50647 0.52074 Eigenvalues --- 0.53254 0.53812 0.55584 0.56440 0.60634 Eigenvalues --- 0.64794 0.65690 1.26387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.29063470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06782723D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 -0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 0.00000 0.00000 -0.00001 -0.00001 3.13223 D5 -2.78680 -0.00000 0.00000 0.00001 0.00001 -2.78680 D6 -0.70751 0.00000 0.00000 0.00001 0.00001 -0.70750 D7 1.41694 0.00000 0.00000 0.00001 0.00001 1.41695 D8 3.10924 -0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D10 -0.99325 0.00000 0.00000 -0.00000 -0.00000 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-0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.276475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735718 2.573469 2 9 0 -3.567714 -1.080791 1.756230 3 9 0 -7.015169 -1.102654 -1.407321 4 8 0 -0.869541 0.254816 -1.276635 5 7 0 -2.101403 2.039944 0.701035 6 7 0 1.542113 -1.029972 0.243583 7 7 0 -1.792090 2.733216 -0.416316 8 7 0 -3.458164 3.759804 0.705502 9 7 0 8.625522 0.997011 -1.659485 10 6 0 -1.554067 -0.222837 -0.148142 11 6 0 -0.890937 -1.577615 0.259586 12 6 0 -1.412761 0.801643 1.002522 13 6 0 -3.035296 -0.462280 -0.472180 14 6 0 -0.803690 -2.531210 -0.935079 15 6 0 0.471254 -1.400493 0.875072 16 6 0 -3.968251 -0.876541 0.479103 17 6 0 -3.517116 -0.278026 -1.770389 18 6 0 2.642939 -0.980773 1.068932 19 6 0 -5.306173 -1.098195 0.197468 20 6 0 -4.851314 -0.488172 -2.104643 21 6 0 -3.097120 2.664173 1.351974 22 6 0 2.394494 -1.330960 2.373644 23 6 0 -5.726277 -0.895031 -1.109076 24 6 0 3.935799 -0.567074 0.504068 25 6 0 -2.635826 3.752546 -0.368724 26 6 0 5.120715 -0.612774 1.253588 27 6 0 3.993176 -0.111700 -0.821276 28 6 0 6.326440 -0.211382 0.702639 29 6 0 5.194598 0.291368 -1.382604 30 6 0 6.371491 0.245322 -0.622799 31 6 0 7.614114 0.659741 -1.195115 32 1 0 -1.539171 -2.019391 1.023199 33 1 0 -0.350880 1.020547 1.141922 34 1 0 -1.825746 0.413270 1.933559 35 1 0 -0.142113 -2.116948 -1.697036 36 1 0 -1.792078 -2.691372 -1.373471 37 1 0 -0.407299 -3.498361 -0.614821 38 1 0 -1.043308 1.214353 -1.337387 39 1 0 -2.808361 0.031722 -2.530126 40 1 0 -5.993345 -1.417620 0.971697 41 1 0 -5.213284 -0.341981 -3.116031 42 1 0 -3.514925 2.294142 2.278021 43 1 0 3.077215 -1.367809 3.210364 44 1 0 -2.648481 4.514062 -1.136282 45 1 0 5.108028 -0.972674 2.277328 46 1 0 3.076911 -0.078873 -1.400236 47 1 0 7.237949 -0.251581 1.289516 48 1 0 5.229478 0.643942 -2.408068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741266 4.679047 0.000000 4 O 4.623876 4.273436 6.295121 0.000000 5 N 5.083541 3.605897 6.202111 2.935191 0.000000 6 N 2.562773 5.329260 8.715380 3.126950 4.786319 7 N 5.943742 4.734918 6.555650 2.780955 1.350842 8 N 7.164165 4.954532 6.384340 4.786938 2.190602 9 N 9.356667 12.831967 15.783010 9.531718 11.032982 10 C 3.868401 2.901292 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364777 2.391283 3.840161 12 C 3.680476 2.958963 6.389106 2.405964 1.448624 13 C 5.015978 2.373149 4.138110 2.419064 2.917141 14 C 3.915303 4.121490 6.391107 2.807657 5.025572 15 C 1.752094 4.146313 7.832277 3.027809 4.299472 16 C 5.225332 1.353958 3.590742 3.736922 3.469908 17 C 6.255220 3.617186 3.612230 2.745427 3.672215 18 C 2.539673 6.249367 9.971245 4.400668 5.636387 19 C 6.528654 2.335011 2.344363 4.866963 4.513540 20 C 7.397164 4.111589 2.355019 4.134265 4.671746 21 C 5.965257 3.796003 6.095392 4.204366 1.343442 22 C 1.713746 5.999309 10.143450 5.147149 5.862909 23 C 7.489793 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624600 11.129419 5.190154 6.578993 25 C 7.083946 5.361436 6.620445 4.022211 2.088780 26 C 4.709849 8.715532 12.433829 6.560328 7.713703 27 C 4.973596 8.046722 11.068383 4.897724 6.640098 28 C 6.084225 9.988004 13.536795 7.477767 8.723360 29 C 6.292199 9.408146 12.289114 6.065175 7.786572 30 C 6.770532 10.305637 13.477210 7.270498 8.761458 31 C 8.196128 11.695006 14.736587 8.493704 9.994579 32 H 2.772038 2.352294 6.060890 3.302978 4.110729 33 H 3.292280 3.891147 7.444419 2.589357 2.073134 34 H 3.408398 2.301765 6.355283 3.353324 2.059410 35 H 4.377545 4.973270 6.953534 2.516179 5.183562 36 H 4.786380 3.942319 5.459474 3.088767 5.175385 37 H 3.819857 4.631928 7.073289 3.839011 5.939216 38 H 5.213676 4.605517 6.405977 0.977034 2.440560 39 H 6.463000 4.493011 4.499416 2.319490 3.869515 40 H 6.929779 2.571504 2.608266 5.839984 5.212986 41 H 8.352818 5.195446 2.597133 4.754750 5.470590 42 H 5.868749 3.415440 6.113238 4.877755 2.132966 43 H 2.449012 6.808229 11.101781 6.192169 6.687870 44 H 8.019500 6.365060 7.119615 4.617954 3.129903 45 H 4.442810 8.692051 12.671442 7.061779 7.970977 46 H 4.898032 7.424161 10.143878 3.962463 5.976593 47 H 6.786613 10.847478 14.530955 8.518977 9.634361 48 H 7.114953 9.884668 12.409008 6.215271 8.084378 6 7 8 9 10 6 N 0.000000 7 N 5.070893 0.000000 8 N 6.939603 2.255696 0.000000 9 N 7.609534 10.634214 12.619099 0.000000 10 C 3.223546 2.977720 4.496189 10.363215 0.000000 11 C 2.493973 4.455578 5.939489 10.043631 1.562500 12 C 3.558381 2.426513 3.608685 10.387086 1.547111 13 C 4.667683 3.429268 4.403606 11.811600 1.535048 14 C 3.024194 5.381470 7.022434 10.093718 2.551651 15 C 1.297229 4.886507 6.488277 8.869278 2.556515 16 C 5.517528 4.309037 4.669811 12.910727 2.578575 17 C 5.497027 3.725159 4.736832 12.209901 2.547213 18 C 1.376749 5.972365 7.734895 6.866381 4.435155 19 C 6.848781 5.235000 5.222393 14.210218 3.868333 20 C 6.832541 4.752541 5.280443 13.565731 3.843193 21 C 6.033052 2.198800 1.322379 12.217555 3.600859 22 C 2.313937 6.467525 7.934241 7.778900 4.814403 23 C 7.394416 5.396473 5.486758 14.486439 4.333887 24 C 2.451910 6.674408 8.569314 5.396371 5.539180 25 C 6.379857 1.324081 1.352869 11.665205 4.125837 26 C 3.741732 7.859459 9.644532 4.833329 6.831516 27 C 2.825749 6.459632 8.534757 4.836369 5.589040 28 C 4.875511 8.708228 10.559773 3.510786 7.926308 29 C 4.210828 7.463922 9.553037 3.513664 6.879883 30 C 5.069506 8.536762 10.523217 2.592375 7.953549 31 C 6.464842 9.663461 11.654101 1.162900 9.269878 32 H 3.328823 4.972267 6.097750 10.936931 2.144731 33 H 2.931733 2.727347 4.165238 9.403415 2.158224 34 H 4.035026 3.302301 3.920740 11.067055 2.193609 35 H 2.790007 5.280792 7.162723 9.304277 2.824951 36 H 4.061027 5.508385 6.979659 11.054970 2.766179 37 H 3.260370 6.386674 7.983232 10.143547 3.501704 38 H 3.771055 1.927691 4.060080 9.676634 1.934087 39 H 5.267568 3.577579 4.978969 11.507540 2.704053 40 H 7.580472 6.066842 5.770938 15.048749 4.731674 41 H 7.575997 5.333842 5.874453 13.979520 4.713006 42 H 6.384536 3.228064 2.150396 12.828755 4.008293 43 H 3.357449 7.326755 8.676285 7.751871 5.834321 44 H 7.085296 2.103134 2.148642 11.821444 4.961085 45 H 4.105503 8.282570 9.911944 5.634795 7.129424 46 H 2.441790 5.708162 7.866180 5.657899 4.799419 47 H 5.843152 9.662322 11.438493 3.490121 8.908830 48 H 4.840444 7.591743 9.740536 3.495447 7.202434 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840870 4.487820 17 C 3.564624 3.644590 1.396942 3.624536 4.915841 18 C 3.674172 4.430588 5.906455 4.277752 2.220351 19 C 4.441622 4.406377 2.451469 4.858862 5.824877 20 C 4.739309 4.810587 2.442033 4.682429 6.167719 21 C 4.904418 2.535390 3.620230 6.122289 5.429755 22 C 3.914606 4.574184 6.191602 4.755694 2.439140 23 C 5.071456 5.093523 2.798980 5.190300 6.527000 24 C 4.937444 5.543369 7.039901 5.328389 3.582639 25 C 5.643583 3.476210 4.234978 6.569861 6.144493 26 C 6.169191 6.689538 8.337952 6.600699 4.730884 27 C 5.212651 5.777940 7.045864 5.373724 4.116129 28 C 7.358901 7.810978 9.438498 7.674795 5.977200 29 C 6.574467 7.043180 8.314326 6.644297 5.501770 30 C 7.539533 7.971558 9.434566 7.699992 6.305959 31 C 8.913911 9.291620 10.732730 9.006065 7.716909 32 H 1.094751 2.823940 2.626622 2.153542 2.108741 33 H 2.796538 1.093134 3.465573 4.139317 2.570710 34 H 2.763996 1.090055 2.831462 4.235993 3.112288 35 H 2.163327 4.173767 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018023 1.093194 2.718951 38 H 3.220035 2.404579 2.743665 3.774720 3.745169 39 H 3.748196 3.875575 2.128540 3.623741 4.939888 40 H 5.154345 5.089974 3.427464 5.639893 6.465344 41 H 5.621766 5.719644 3.427543 5.384588 7.025904 42 H 5.094104 2.876378 3.923202 6.399908 5.613218 43 H 4.949479 5.453529 7.193324 5.796518 3.499384 44 H 6.491990 4.459096 5.035338 7.285574 6.982854 45 H 6.358052 6.877065 8.610112 6.906302 4.863026 46 H 4.554674 5.167756 6.194140 4.614043 3.703128 47 H 8.300477 8.719314 10.425332 8.649480 6.876040 48 H 7.036417 7.468355 8.560250 6.974984 6.131836 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638267 6.819228 0.000000 19 C 1.385094 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424611 0.000000 21 C 3.749324 4.310694 6.805440 4.513116 4.996266 22 C 6.654345 7.295808 1.373546 8.005635 8.559619 23 C 2.369242 2.387137 8.648402 1.387380 1.386451 24 C 7.910146 7.797605 1.470275 9.262297 9.166513 25 C 4.891075 4.357390 7.234399 5.566060 5.089744 26 C 9.125717 9.157981 2.511752 10.491474 10.523051 27 C 8.103104 7.571854 2.480185 9.406855 8.945042 28 C 10.318579 10.149675 3.780782 11.677299 11.528210 29 C 9.422726 8.738910 3.760231 10.709515 10.101949 30 C 10.458634 9.968721 4.274034 11.783281 11.343951 31 C 11.803150 11.185465 5.703488 13.113483 12.551169 32 H 2.739083 3.840410 4.309392 3.964938 4.806071 33 H 4.138073 4.493651 3.601882 5.471380 5.750681 34 H 2.892989 4.130116 4.760260 4.172759 5.125791 35 H 4.573131 3.844173 4.086317 5.594151 4.999563 36 H 3.385465 2.992915 5.344235 4.165925 3.840265 37 H 4.555325 4.623511 4.298515 5.515395 5.570465 38 H 4.028246 2.921372 4.919081 5.086815 4.241248 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399965 1.084112 42 H 3.673533 4.796424 7.078577 4.364083 5.360499 43 H 7.572300 8.335510 2.219036 8.912432 9.585647 44 H 5.780126 4.911285 7.940737 6.351350 5.550904 45 H 9.253200 9.552992 2.745351 10.620601 10.891506 46 H 7.335019 6.607410 2.664310 8.594637 7.969973 47 H 11.252834 11.181912 4.657736 12.619998 12.558924 48 H 9.759397 8.818138 4.628111 10.991988 10.148700 21 22 23 24 25 21 C 0.000000 22 C 6.867512 0.000000 23 C 5.063316 8.846824 0.000000 24 C 7.786004 2.540563 9.801302 0.000000 25 C 2.087619 7.659422 5.630185 7.912468 0.000000 26 C 8.847648 3.033578 11.104913 1.402817 9.047201 27 C 7.918383 3.774903 9.755215 1.402567 7.686409 28 C 9.873902 4.416550 12.207280 2.425100 9.858132 29 C 9.047691 4.958016 10.988534 2.425083 8.621093 30 C 9.970214 5.223011 12.161121 2.803999 9.669382 31 C 11.190887 6.628979 13.430962 4.233473 10.738233 32 H 4.946824 4.215609 4.831422 5.688060 6.037827 33 H 3.207408 3.818874 6.134438 4.615519 3.868702 34 H 2.649754 4.587639 5.116974 6.016637 4.136122 35 H 6.394345 4.860307 5.746449 4.886341 6.514138 36 H 6.149232 5.780914 4.332975 6.391116 6.576132 37 H 7.005730 4.634501 5.942487 5.357879 7.589635 38 H 3.681411 5.662936 5.141190 5.599638 3.149103 39 H 4.699349 7.278294 3.375277 7.419473 4.306502 40 H 5.019339 8.504635 2.161953 9.976473 6.308747 41 H 5.786033 9.433604 2.144036 9.841824 5.563823 42 H 1.081225 6.933379 5.151051 8.175987 3.147224 43 H 7.604795 1.080540 9.817462 2.949980 8.465622 44 H 3.132856 8.480298 6.223492 8.477113 1.081300 45 H 9.022605 2.738780 11.351473 2.164043 9.449687 46 H 7.295041 4.034301 8.845734 2.145321 6.955513 47 H 10.738677 5.079317 13.199941 3.408909 10.783053 48 H 9.356895 5.899334 11.139317 3.408914 8.699733 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810707 6.135816 8.077097 7.514728 8.391473 33 H 5.711266 4.899689 6.804206 6.136550 6.993246 34 H 7.054675 6.459455 8.268221 7.765115 8.588240 35 H 6.218205 4.678524 7.157639 5.863389 7.011515 36 H 7.681713 6.358364 8.739045 7.596740 8.708130 37 H 6.509724 5.556643 7.608100 6.806819 7.743851 38 H 6.931574 5.233637 7.778663 6.305982 7.511917 39 H 8.809206 7.014388 9.693010 8.088978 9.378337 40 H 11.146729 10.229897 12.381620 11.559993 12.577638 41 H 11.223120 9.490935 12.155843 10.570237 11.864575 42 H 9.169182 8.471441 10.276767 9.657488 10.504935 43 H 2.928300 4.320985 4.264208 5.322737 5.305429 44 H 9.610220 8.099909 10.308281 8.910988 9.992283 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308613 3.266092 0.000000 34 H 9.947879 2.613182 1.780647 0.000000 35 H 8.253543 3.059570 4.236407 4.734748 0.000000 36 H 9.986902 2.501909 4.709841 4.536120 1.776806 37 H 9.053708 2.480242 4.848698 4.879251 1.774771 38 H 8.676334 4.034272 2.581471 3.457316 3.469736 39 H 10.526378 4.294651 4.527795 4.586458 3.524160 40 H 13.934613 4.494936 6.149070 4.652550 6.469012 41 H 13.009054 5.783254 6.605272 6.127330 5.557053 42 H 11.772402 4.907621 3.594990 2.551404 6.828958 43 H 6.640983 5.149687 4.662031 5.370428 5.916743 44 H 10.962669 6.969930 4.761704 5.188189 7.111021 45 H 4.582914 6.844978 5.921297 7.079283 6.683480 46 H 4.601503 5.562991 4.406931 5.949154 3.821513 47 H 2.673088 8.957339 7.696130 9.110839 8.177066 48 H 2.675442 8.042484 6.624549 8.287286 6.081288 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810019 0.000000 39 H 3.128247 4.679207 2.436525 0.000000 40 H 4.977239 6.168504 6.063170 4.950504 0.000000 41 H 4.501201 6.270269 4.793167 2.503317 4.298257 42 H 6.415368 7.181850 4.510656 5.360603 4.650401 43 H 6.817138 5.595815 6.657951 8.339779 9.342868 44 H 7.260025 8.336291 3.674929 4.696779 7.128572 45 H 7.993354 6.720302 7.462452 9.316096 11.186740 46 H 5.525660 4.944644 4.318864 5.993772 9.470368 47 H 9.725506 8.521615 8.810721 10.751664 13.286377 48 H 7.841999 7.221334 6.389019 8.062044 11.900614 41 42 43 44 45 41 H 0.000000 42 H 6.239340 0.000000 43 H 10.478930 7.598386 0.000000 44 H 5.837702 4.163681 9.288344 0.000000 45 H 11.662572 9.221031 2.269557 10.095566 0.000000 46 H 8.469977 7.912843 4.787378 7.344715 4.295206 47 H 13.207961 11.094240 4.716708 11.239989 2.456077 48 H 10.513065 10.057195 6.343985 8.868907 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740787 0.0627396 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0384039205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3157. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000233 -0.000001043 -0.000000475 2 9 0.000000020 -0.000000769 -0.000000646 3 9 -0.000000135 0.000000142 -0.000000219 4 8 0.000000087 0.000000366 0.000000233 5 7 0.000000258 -0.000000670 0.000000882 6 7 0.000000465 0.000000096 -0.000000426 7 7 -0.000000260 0.000000088 0.000000887 8 7 -0.000000086 -0.000000617 0.000001234 9 7 0.000000270 0.000001161 -0.000000023 10 6 -0.000000306 -0.000000046 -0.000000154 11 6 -0.000000058 -0.000000145 -0.000000546 12 6 -0.000000013 -0.000000561 0.000000466 13 6 -0.000000150 -0.000000044 0.000000176 14 6 0.000000105 0.000000288 -0.000000841 15 6 -0.000000060 -0.000000382 -0.000000417 16 6 0.000000249 -0.000000343 -0.000000083 17 6 0.000000192 0.000000461 0.000000267 18 6 0.000000244 -0.000000321 -0.000000385 19 6 0.000000433 -0.000000346 0.000000069 20 6 0.000000112 0.000000616 -0.000000233 21 6 -0.000000411 -0.000000157 0.000001057 22 6 0.000000161 -0.000000568 -0.000000834 23 6 -0.000000235 0.000000037 -0.000000027 24 6 -0.000000036 0.000000019 -0.000000287 25 6 -0.000000372 0.000000240 0.000001904 26 6 -0.000000356 -0.000000254 -0.000000377 27 6 0.000000022 0.000000366 0.000000166 28 6 0.000000135 0.000000039 -0.000000023 29 6 -0.000000327 0.000000740 -0.000000149 30 6 0.000000040 0.000000594 -0.000000151 31 6 -0.000000439 0.000000672 0.000000263 32 1 0.000000132 -0.000000383 -0.000000704 33 1 0.000000054 -0.000000459 0.000000411 34 1 0.000000048 -0.000000789 0.000000210 35 1 0.000000064 0.000000610 -0.000000754 36 1 0.000000110 0.000000420 -0.000000889 37 1 0.000000159 0.000000198 -0.000001221 38 1 -0.000000213 0.000000518 0.000000525 39 1 -0.000000115 0.000000804 0.000000050 40 1 0.000000024 -0.000000664 -0.000000358 41 1 -0.000000134 0.000000891 -0.000000038 42 1 0.000000024 -0.000001115 0.000001001 43 1 0.000000044 -0.000001048 -0.000000605 44 1 -0.000000211 0.000000167 0.000001823 45 1 0.000000157 -0.000000498 -0.000000552 46 1 0.000000046 0.000000652 -0.000000065 47 1 0.000000089 -0.000000088 -0.000000265 48 1 -0.000000060 0.000001127 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 RMS 0.000000515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000098 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 20 31 DE= 2.59D-11 DEPred=-2.28D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00204 0.00242 0.00324 0.00397 0.00517 Eigenvalues --- 0.00606 0.00963 0.01284 0.01407 0.01485 Eigenvalues --- 0.01796 0.01894 0.01965 0.02046 0.02063 Eigenvalues --- 0.02126 0.02132 0.02156 0.02166 0.02172 Eigenvalues --- 0.02177 0.02195 0.02202 0.02218 0.02231 Eigenvalues --- 0.02241 0.02262 0.02268 0.02280 0.02362 Eigenvalues --- 0.02480 0.02506 0.02527 0.02882 0.03889 Eigenvalues --- 0.04857 0.04888 0.05474 0.05613 0.05644 Eigenvalues --- 0.05701 0.05836 0.06189 0.06330 0.06521 Eigenvalues --- 0.06967 0.08178 0.08304 0.09356 0.12518 Eigenvalues --- 0.14578 0.15024 0.15551 0.15967 0.15988 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16024 0.16096 0.16194 0.16718 0.17648 Eigenvalues --- 0.17890 0.18780 0.20178 0.21970 0.22022 Eigenvalues --- 0.22705 0.22810 0.23312 0.24072 0.24112 Eigenvalues --- 0.24190 0.24643 0.24777 0.24869 0.25022 Eigenvalues --- 0.25094 0.25616 0.25819 0.26366 0.26978 Eigenvalues --- 0.27360 0.28369 0.28736 0.29771 0.30867 Eigenvalues --- 0.31843 0.32905 0.33726 0.34452 0.34468 Eigenvalues --- 0.34509 0.34561 0.34797 0.34976 0.35189 Eigenvalues --- 0.35395 0.35414 0.35464 0.35505 0.35523 Eigenvalues --- 0.35576 0.35656 0.35810 0.35914 0.36050 Eigenvalues --- 0.36367 0.41210 0.41858 0.42277 0.42470 Eigenvalues --- 0.42923 0.43959 0.44861 0.45489 0.46308 Eigenvalues --- 0.46571 0.46657 0.47490 0.47573 0.47593 Eigenvalues --- 0.48353 0.48863 0.49338 0.50606 0.52252 Eigenvalues --- 0.53252 0.53914 0.55640 0.56450 0.60741 Eigenvalues --- 0.64060 0.65633 1.26314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.00948450D-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= 2.04363156D-03 Quartic linear search produced a step of -0.72837. Iteration 1 RMS(Cart)= 0.00004018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 -0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 -0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 -0.00000 0.00000 -0.00000 2.65251 R6 1.84633 0.00000 -0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 -0.00000 0.00000 -0.00000 2.55272 R8 2.73750 0.00000 -0.00000 0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 0.00000 2.60168 R12 2.50215 0.00000 -0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 -0.00000 0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 -0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 -0.00000 0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 -0.00000 0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 -0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R23 2.05991 -0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 -0.00000 0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 -0.00000 0.00000 2.06134 R27 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 -0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 -0.00000 0.00000 -0.00000 2.59563 R33 2.77842 -0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 -0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 -0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 -0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 -0.00000 0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 -0.00000 0.00000 2.61741 R44 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 -0.00000 0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 -0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 -0.00000 0.00000 -0.00000 2.05006 R49 2.64865 0.00000 -0.00000 0.00000 0.00000 2.64865 R50 2.05025 -0.00000 -0.00000 0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 -0.00000 0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 -0.00000 0.00000 -0.00000 1.56124 A2 1.87282 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.581578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735731 2.573457 2 9 0 -3.567713 -1.080796 1.756224 3 9 0 -7.015169 -1.102647 -1.407324 4 8 0 -0.869542 0.254829 -1.276634 5 7 0 -2.101406 2.039941 0.701051 6 7 0 1.542114 -1.029970 0.243577 7 7 0 -1.792101 2.733220 -0.416297 8 7 0 -3.458172 3.759797 0.705536 9 7 0 8.625530 0.996992 -1.659487 10 6 0 -1.554067 -0.222832 -0.148144 11 6 0 -0.890937 -1.577612 0.259574 12 6 0 -1.412759 0.801640 1.002527 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803689 -2.531199 -0.935096 15 6 0 0.471255 -1.400495 0.875062 16 6 0 -3.968250 -0.876540 0.479099 17 6 0 -3.517117 -0.278015 -1.770391 18 6 0 2.642939 -0.980774 1.068927 19 6 0 -5.306172 -1.098194 0.197464 20 6 0 -4.851315 -0.488160 -2.104645 21 6 0 -3.097121 2.664163 1.352000 22 6 0 2.394492 -1.330970 2.373636 23 6 0 -5.726277 -0.895024 -1.109079 24 6 0 3.935800 -0.567074 0.504066 25 6 0 -2.635840 3.752549 -0.368695 26 6 0 5.120703 -0.612702 1.253612 27 6 0 3.993193 -0.111774 -0.821302 28 6 0 6.326429 -0.211315 0.702663 29 6 0 5.194616 0.291289 -1.382631 30 6 0 6.371496 0.245312 -0.622801 31 6 0 7.614120 0.659726 -1.195117 32 1 0 -1.539171 -2.019393 1.023184 33 1 0 -0.350878 1.020545 1.141924 34 1 0 -1.825740 0.413260 1.933562 35 1 0 -0.142111 -2.116934 -1.697050 36 1 0 -1.792076 -2.691359 -1.373490 37 1 0 -0.407299 -3.498354 -0.614845 38 1 0 -1.043315 1.214365 -1.337382 39 1 0 -2.808362 0.031737 -2.530127 40 1 0 -5.993344 -1.417622 0.971691 41 1 0 -5.213285 -0.341965 -3.116032 42 1 0 -3.514919 2.294126 2.278047 43 1 0 3.077214 -1.367831 3.210356 44 1 0 -2.648501 4.514068 -1.136248 45 1 0 5.108005 -0.972536 2.277375 46 1 0 3.076938 -0.078999 -1.400281 47 1 0 7.237928 -0.251457 1.289560 48 1 0 5.229507 0.643804 -2.408115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623876 4.273436 6.295122 0.000000 5 N 5.083540 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329260 8.715380 3.126953 4.786321 7 N 5.943745 4.734909 6.555643 2.780956 1.350842 8 N 7.164162 4.954521 6.384338 4.786941 2.190603 9 N 9.356669 12.831970 15.783014 9.531724 11.032998 10 C 3.868401 2.901291 5.673028 1.403647 2.478074 11 C 2.836042 3.106754 6.364776 2.391283 3.840160 12 C 3.680474 2.958960 6.389107 2.405964 1.448624 13 C 5.015976 2.373149 4.138110 2.419064 2.917140 14 C 3.915303 4.121493 6.391107 2.807658 5.025572 15 C 1.752094 4.146313 7.832276 3.027810 4.299472 16 C 5.225330 1.353957 3.590742 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745427 3.672218 18 C 2.539673 6.249366 9.971245 4.400670 5.636387 19 C 6.528651 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965252 3.795994 6.095394 4.204369 1.343442 22 C 1.713746 5.999306 10.143447 5.147150 5.862907 23 C 7.489790 3.592197 1.339141 4.993808 5.003028 24 C 3.981609 7.624600 11.129420 5.190157 6.578996 25 C 7.083947 5.361426 6.620438 4.022214 2.088780 26 C 4.709849 8.715520 12.433825 6.560319 7.713669 27 C 4.973598 8.046735 11.068391 4.897746 6.640149 28 C 6.084225 9.987994 13.536793 7.477761 8.723334 29 C 6.292201 9.408158 12.289122 6.065194 7.786620 30 C 6.770533 10.305639 13.477213 7.270503 8.761469 31 C 8.196129 11.695008 14.736590 8.493710 9.994593 32 H 2.772038 2.352296 6.060887 3.302977 4.110726 33 H 3.292282 3.891146 7.444420 2.589355 2.073134 34 H 3.408392 2.301764 6.355287 3.353324 2.059409 35 H 4.377545 4.973272 6.953536 2.516181 5.183564 36 H 4.786380 3.942323 5.459474 3.088766 5.175385 37 H 3.819857 4.631929 7.073287 3.839012 5.939216 38 H 5.213680 4.605513 6.405973 0.977034 2.440562 39 H 6.462999 4.493011 4.499415 2.319491 3.869520 40 H 6.929776 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754751 5.470593 42 H 5.868740 3.415433 6.113246 4.877757 2.132966 43 H 2.449010 6.808225 11.101778 6.192172 6.687871 44 H 8.019502 6.365049 7.119604 4.617956 3.129902 45 H 4.442810 8.692030 12.671436 7.061761 7.970911 46 H 4.898034 7.424184 10.143891 3.962503 5.976684 47 H 6.786613 10.847463 14.530950 8.518964 9.634314 48 H 7.114955 9.884687 12.409020 6.215300 8.084454 6 7 8 9 10 6 N 0.000000 7 N 5.070900 0.000000 8 N 6.939606 2.255696 0.000000 9 N 7.609534 10.634239 12.619124 0.000000 10 C 3.223547 2.977719 4.496189 10.363220 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558381 2.426513 3.608685 10.387094 1.547111 13 C 4.667684 3.429262 4.403604 11.811605 1.535048 14 C 3.024195 5.381471 7.022435 10.093713 2.551651 15 C 1.297229 4.886511 6.488278 8.869278 2.556516 16 C 5.517529 4.309029 4.669805 12.910731 2.578575 17 C 5.497028 3.725156 4.736836 12.209906 2.547213 18 C 1.376750 5.972372 7.734896 6.866382 4.435155 19 C 6.848781 5.234991 5.222386 14.210222 3.868332 20 C 6.832542 4.752536 5.280446 13.565736 3.843193 21 C 6.033053 2.198800 1.322379 12.217572 3.600859 22 C 2.313937 6.467530 7.934239 7.778902 4.814402 23 C 7.394417 5.396466 5.486756 14.486443 4.333887 24 C 2.451910 6.674419 8.569319 5.396371 5.539181 25 C 6.379863 1.324081 1.352869 11.665234 4.125836 26 C 3.741735 7.859430 9.644492 4.833329 6.831506 27 C 2.825746 6.459694 8.534819 4.836369 5.589058 28 C 4.875513 8.708208 10.559742 3.510786 7.926300 29 C 4.210825 7.463983 9.553100 3.513664 6.879898 30 C 5.069505 8.536782 10.523234 2.592375 7.953553 31 C 6.464841 9.663485 11.654123 1.162900 9.269883 32 H 3.328823 4.972265 6.097746 10.936931 2.144730 33 H 2.931733 2.727350 4.165239 9.403423 2.158223 34 H 4.035022 3.302301 3.920739 11.067059 2.193609 35 H 2.790007 5.280795 7.162727 9.304271 2.824952 36 H 4.061027 5.508383 6.979659 11.054964 2.766179 37 H 3.260371 6.386675 7.983232 10.143540 3.501704 38 H 3.771062 1.927693 4.060083 9.676650 1.934087 39 H 5.267570 3.577580 4.978976 11.507546 2.704053 40 H 7.580472 6.066832 5.770928 15.048752 4.731674 41 H 7.575998 5.333838 5.874458 13.979526 4.713006 42 H 6.384533 3.228064 2.150396 12.828766 4.008294 43 H 3.357448 7.326764 8.676287 7.751875 5.834322 44 H 7.085304 2.103133 2.148642 11.821480 4.961084 45 H 4.105510 8.282509 9.911864 5.634794 7.129404 46 H 2.441782 5.708270 7.866288 5.657899 4.799453 47 H 5.843155 9.662281 11.438435 3.490120 8.908816 48 H 4.840440 7.591836 9.740637 3.495448 7.202459 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163788 3.101741 1.395334 3.840872 4.487819 17 C 3.564622 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430587 5.906455 4.277753 2.220352 19 C 4.441622 4.406377 2.451469 4.858863 5.824877 20 C 4.739307 4.810589 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620231 6.122290 5.429754 22 C 3.914605 4.574181 6.191601 4.755694 2.439139 23 C 5.071455 5.093524 2.798980 5.190300 6.527000 24 C 4.937444 5.543368 7.039903 5.328390 3.582639 25 C 5.643583 3.476210 4.234974 6.569861 6.144496 26 C 6.169195 6.689509 8.337944 6.600719 4.730886 27 C 5.212648 5.777975 7.045878 5.373699 4.116127 28 C 7.358904 7.810956 9.438493 7.674810 5.977202 29 C 6.574464 7.043212 8.314338 6.644275 5.501768 30 C 7.539533 7.971563 9.434569 7.699989 6.305959 31 C 8.913910 9.291627 10.732734 9.006061 7.716909 32 H 1.094751 2.823940 2.626620 2.153542 2.108741 33 H 2.796538 1.093134 3.465573 4.139317 2.570711 34 H 2.763995 1.090055 2.831465 4.235992 3.112285 35 H 2.163328 4.173768 3.550877 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774720 3.745174 39 H 3.748194 3.875578 2.128540 3.623738 4.939888 40 H 5.154345 5.089974 3.427464 5.639895 6.465344 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094102 2.876376 3.923205 6.399908 5.613214 43 H 4.949479 5.453528 7.193323 5.796517 3.499383 44 H 6.491989 4.459096 5.035333 7.285574 6.982858 45 H 6.358061 6.877013 8.610098 6.906340 4.863032 46 H 4.554667 5.167823 6.194164 4.613995 3.703124 47 H 8.300482 8.719277 10.425321 8.649505 6.876043 48 H 7.036412 7.468406 8.560270 6.974947 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749320 4.310700 6.805438 4.513113 4.996272 22 C 6.654342 7.295807 1.373546 8.005632 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910146 7.797607 1.470275 9.262297 9.166515 25 C 4.891067 4.357390 7.234404 5.566050 5.089741 26 C 9.125708 9.157976 2.511752 10.491467 10.523048 27 C 8.103116 7.571866 2.480185 9.406865 8.945052 28 C 10.318572 10.149672 3.780783 11.677294 11.528208 29 C 9.422737 8.738921 3.760231 10.709524 10.101959 30 C 10.458637 9.968726 4.274034 11.783284 11.343955 31 C 11.803153 11.185470 5.703489 13.113486 12.551173 32 H 2.739082 3.840407 4.309393 3.964936 4.806067 33 H 4.138073 4.493652 3.601881 5.471380 5.750681 34 H 2.892991 4.130119 4.760254 4.172761 5.125795 35 H 4.573133 3.844173 4.086318 5.594153 4.999564 36 H 3.385467 2.992912 5.344236 4.165927 3.840262 37 H 4.555326 4.623509 4.298517 5.515394 5.570462 38 H 4.028242 2.921368 4.919088 5.086810 4.241244 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841985 2.166063 8.924249 3.399966 1.084112 42 H 3.673533 4.796432 7.078570 4.364086 5.360509 43 H 7.572298 8.335510 2.219037 8.912428 9.585646 44 H 5.780116 4.911282 7.940745 6.351338 5.550898 45 H 9.253184 9.552983 2.745353 10.620589 10.891499 46 H 7.335040 6.607431 2.664310 8.594654 7.969989 47 H 11.252822 11.181905 4.657736 12.619988 12.558919 48 H 9.759416 8.818156 4.628111 10.992004 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063318 8.846822 0.000000 24 C 7.786005 2.540563 9.801303 0.000000 25 C 2.087619 7.659425 5.630178 7.912478 0.000000 26 C 8.847607 3.033576 11.104908 1.402817 9.047168 27 C 7.918436 3.774906 9.755224 1.402567 7.686476 28 C 9.873870 4.416549 12.207277 2.425100 9.858108 29 C 9.047742 4.958019 10.988543 2.425083 8.621161 30 C 9.970225 5.223012 12.161125 2.803999 9.669404 31 C 11.190901 6.628981 13.430966 4.233473 10.738259 32 H 4.946820 4.215608 4.831419 5.688060 6.037824 33 H 3.207408 3.818874 6.134439 4.615519 3.868703 34 H 2.649753 4.587632 5.116978 6.016632 4.136121 35 H 6.394348 4.860307 5.746451 4.886342 6.514142 36 H 6.149232 5.780914 4.332975 6.391117 6.576131 37 H 7.005729 4.634502 5.942485 5.357880 7.589636 38 H 3.681414 5.662942 5.141185 5.599647 3.149106 39 H 4.699357 7.278294 3.375277 7.419476 4.306506 40 H 5.019335 8.504632 2.161953 9.976473 6.308735 41 H 5.786040 9.433603 2.144037 9.841827 5.563823 42 H 1.081225 6.933369 5.151059 8.175983 3.147224 43 H 7.604793 1.080540 9.817460 2.949981 8.465629 44 H 3.132856 8.480303 6.223482 8.477126 1.081300 45 H 9.022527 2.738775 11.351465 2.164044 9.449616 46 H 7.295135 4.034305 8.845750 2.145321 6.955628 47 H 10.738621 5.079315 13.199935 3.408909 10.783003 48 H 9.356979 5.899338 11.139331 3.408915 8.699840 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135812 8.077100 7.514725 8.391473 33 H 5.711232 4.899730 6.804180 6.136587 6.993251 34 H 7.054644 6.459483 8.268196 7.765141 8.588241 35 H 6.218225 4.678497 7.157654 5.863365 7.011511 36 H 7.681731 6.358341 8.739059 7.596719 8.708127 37 H 6.509756 5.556606 7.608124 6.806786 7.743847 38 H 6.931561 5.233679 7.778655 6.306020 7.511931 39 H 8.809203 7.014401 9.693009 8.088991 9.378342 40 H 11.146722 10.229907 12.381614 11.560003 12.577640 41 H 11.223119 9.490944 12.155843 10.570246 11.864580 42 H 9.169137 8.471486 10.276731 9.657532 10.504940 43 H 2.928296 4.320991 4.264206 5.322744 5.305433 44 H 9.610189 8.099982 10.308259 8.911063 9.992310 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308619 3.266093 0.000000 34 H 9.947882 2.613180 1.780647 0.000000 35 H 8.253538 3.059570 4.236406 4.734748 0.000000 36 H 9.986897 2.501909 4.709840 4.536120 1.776806 37 H 9.053701 2.480241 4.848697 4.879249 1.774771 38 H 8.676349 4.034271 2.581472 3.457317 3.469738 39 H 10.526384 4.294648 4.527795 4.586461 3.524160 40 H 13.934616 4.494935 6.149070 4.652553 6.469015 41 H 13.009059 5.783251 6.605273 6.127334 5.557053 42 H 11.772411 4.907617 3.594988 2.551402 6.828959 43 H 6.640987 5.149685 4.662034 5.370423 5.916742 44 H 10.962701 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844987 5.921235 7.079227 6.683518 46 H 4.601503 5.562983 4.407009 5.949209 3.821456 47 H 2.673087 8.957345 7.696088 9.110800 8.177091 48 H 2.675443 8.042477 6.624607 8.287329 6.081247 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977012 4.810020 0.000000 39 H 3.128242 4.679204 2.436523 0.000000 40 H 4.977242 6.168504 6.063165 4.950504 0.000000 41 H 4.501197 6.270266 4.793163 2.503317 4.298256 42 H 6.415370 7.181848 4.510659 5.360612 4.650401 43 H 6.817137 5.595812 6.657959 8.339780 9.342865 44 H 7.260023 8.336291 3.674931 4.696781 7.128558 45 H 7.993390 6.720362 7.462422 9.316088 11.186727 46 H 5.525617 4.944573 4.318938 5.993794 9.470385 47 H 9.725530 8.521655 8.810700 10.751658 13.286367 48 H 7.841964 7.221279 6.389077 8.062063 11.900629 41 42 43 44 45 41 H 0.000000 42 H 6.239351 0.000000 43 H 10.478929 7.598378 0.000000 44 H 5.837698 4.163680 9.288354 0.000000 45 H 11.662568 9.220949 2.269543 10.095496 0.000000 46 H 8.469991 7.912926 4.787386 7.344837 4.295206 47 H 13.207958 11.094180 4.716704 11.239940 2.456075 48 H 10.513078 10.057269 6.343994 8.869025 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740789 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381910261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 -0.000002 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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2827 2558. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2837 2539. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000180 -0.000000953 -0.000000567 2 9 0.000000084 -0.000000824 -0.000000318 3 9 -0.000000049 0.000000157 -0.000000199 4 8 -0.000000056 0.000000438 0.000000225 5 7 -0.000000008 -0.000000431 0.000000857 6 7 0.000000086 -0.000000067 -0.000000295 7 7 -0.000000211 0.000000093 0.000001050 8 7 -0.000000117 -0.000000565 0.000001405 9 7 -0.000000030 0.000001057 0.000000125 10 6 -0.000000082 -0.000000021 -0.000000070 11 6 0.000000095 -0.000000142 -0.000000542 12 6 0.000000004 -0.000000481 0.000000316 13 6 -0.000000035 -0.000000019 0.000000083 14 6 0.000000072 0.000000306 -0.000000838 15 6 0.000000064 -0.000000275 -0.000000588 16 6 0.000000181 -0.000000348 -0.000000216 17 6 -0.000000002 0.000000483 0.000000067 18 6 0.000000193 -0.000000269 -0.000000364 19 6 0.000000040 -0.000000346 -0.000000232 20 6 0.000000017 0.000000552 -0.000000077 21 6 -0.000000196 -0.000000471 0.000001092 22 6 0.000000107 -0.000000669 -0.000000636 23 6 -0.000000009 0.000000080 -0.000000011 24 6 0.000000027 0.000000002 -0.000000305 25 6 -0.000000191 0.000000066 0.000001585 26 6 -0.000000017 -0.000000210 -0.000000424 27 6 0.000000028 0.000000504 0.000000001 28 6 0.000000025 0.000000110 -0.000000374 29 6 0.000000004 0.000000753 0.000000051 30 6 0.000000023 0.000000549 -0.000000061 31 6 -0.000000310 0.000000747 0.000000163 32 1 0.000000124 -0.000000456 -0.000000650 33 1 0.000000008 -0.000000440 0.000000415 34 1 0.000000016 -0.000000807 0.000000261 35 1 0.000000055 0.000000611 -0.000000740 36 1 0.000000089 0.000000397 -0.000000917 37 1 0.000000168 0.000000185 -0.000001257 38 1 -0.000000112 0.000000450 0.000000522 39 1 -0.000000096 0.000000801 0.000000111 40 1 0.000000099 -0.000000661 -0.000000316 41 1 -0.000000083 0.000000883 0.000000052 42 1 -0.000000057 -0.000001073 0.000001028 43 1 0.000000138 -0.000001023 -0.000000562 44 1 -0.000000264 0.000000255 0.000001802 45 1 0.000000117 -0.000000598 -0.000000455 46 1 -0.000000037 0.000000664 -0.000000085 47 1 0.000000020 -0.000000124 -0.000000272 48 1 -0.000000101 0.000001133 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000496 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 0.000000034 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 32 DE= -6.91D-11 DEPred=-2.58D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00127 0.00246 0.00309 0.00364 0.00520 Eigenvalues --- 0.00618 0.00962 0.01293 0.01399 0.01484 Eigenvalues --- 0.01791 0.01896 0.01972 0.02046 0.02063 Eigenvalues --- 0.02125 0.02132 0.02154 0.02166 0.02172 Eigenvalues --- 0.02177 0.02196 0.02202 0.02220 0.02232 Eigenvalues --- 0.02241 0.02262 0.02268 0.02279 0.02298 Eigenvalues --- 0.02474 0.02505 0.02528 0.02888 0.03893 Eigenvalues --- 0.04843 0.04883 0.05466 0.05606 0.05633 Eigenvalues --- 0.05688 0.05820 0.06120 0.06314 0.06519 Eigenvalues --- 0.06957 0.08178 0.08303 0.09322 0.12527 Eigenvalues --- 0.14469 0.15111 0.15239 0.15967 0.15988 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16024 0.16093 0.16174 0.16682 0.17671 Eigenvalues --- 0.17963 0.18774 0.19769 0.22021 0.22048 Eigenvalues --- 0.22684 0.22840 0.23280 0.24013 0.24108 Eigenvalues --- 0.24252 0.24643 0.24721 0.24865 0.25007 Eigenvalues --- 0.25087 0.25614 0.25818 0.26395 0.26904 Eigenvalues --- 0.27299 0.28329 0.28726 0.29756 0.30791 Eigenvalues --- 0.31901 0.32868 0.33683 0.34452 0.34458 Eigenvalues --- 0.34498 0.34533 0.34790 0.34922 0.35186 Eigenvalues --- 0.35393 0.35413 0.35442 0.35496 0.35514 Eigenvalues --- 0.35570 0.35649 0.35785 0.35909 0.36009 Eigenvalues --- 0.36336 0.41101 0.41853 0.42253 0.42433 Eigenvalues --- 0.42909 0.44070 0.44801 0.45475 0.46225 Eigenvalues --- 0.46304 0.46650 0.47451 0.47559 0.47601 Eigenvalues --- 0.48339 0.48830 0.49319 0.50445 0.52088 Eigenvalues --- 0.53273 0.53862 0.55570 0.56461 0.60432 Eigenvalues --- 0.63907 0.65690 1.25908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.11181934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90394 0.09606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 -0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 -0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 -0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 -0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D97 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D98 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D100 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 -0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00000 0.00000 0.01445 D103 0.00506 -0.00000 0.00000 -0.00000 0.00000 0.00506 D104 -3.12796 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 0.00000 -0.00000 0.00000 0.00000 3.13657 D106 -0.00305 0.00000 -0.00000 0.00000 -0.00000 -0.00305 D107 -0.00422 0.00000 -0.00000 0.00000 -0.00000 -0.00422 D108 3.13933 -0.00000 -0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 -0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 -0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 -0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 0.00000 -0.00000 0.00000 0.00000 -0.00108 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 -0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 -0.00000 0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 -0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.723401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735705 2.573464 2 9 0 -3.567715 -1.080803 1.756220 3 9 0 -7.015162 -1.102659 -1.407339 4 8 0 -0.869540 0.254842 -1.276626 5 7 0 -2.101419 2.039943 0.701060 6 7 0 1.542118 -1.029966 0.243578 7 7 0 -1.792113 2.733227 -0.416285 8 7 0 -3.458198 3.759789 0.705541 9 7 0 8.625540 0.996957 -1.659501 10 6 0 -1.554068 -0.222825 -0.148140 11 6 0 -0.890933 -1.577605 0.259577 12 6 0 -1.412768 0.801644 1.002534 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803684 -2.531191 -0.935094 15 6 0 0.471257 -1.400484 0.875066 16 6 0 -3.968250 -0.876545 0.479094 17 6 0 -3.517112 -0.278010 -1.770392 18 6 0 2.642942 -0.980764 1.068929 19 6 0 -5.306170 -1.098204 0.197455 20 6 0 -4.851308 -0.488160 -2.104651 21 6 0 -3.097143 2.664156 1.352004 22 6 0 2.394493 -1.330946 2.373641 23 6 0 -5.726272 -0.895031 -1.109089 24 6 0 3.935805 -0.567074 0.504065 25 6 0 -2.635859 3.752550 -0.368685 26 6 0 5.120708 -0.612707 1.253608 27 6 0 3.993198 -0.111776 -0.821305 28 6 0 6.326436 -0.211329 0.702656 29 6 0 5.194622 0.291278 -1.382636 30 6 0 6.371503 0.245295 -0.622809 31 6 0 7.614129 0.659699 -1.195128 32 1 0 -1.539167 -2.019388 1.023187 33 1 0 -0.350888 1.020554 1.141935 34 1 0 -1.825749 0.413260 1.933568 35 1 0 -0.142108 -2.116922 -1.697049 36 1 0 -1.792070 -2.691355 -1.373486 37 1 0 -0.407288 -3.498343 -0.614844 38 1 0 -1.043317 1.214377 -1.337372 39 1 0 -2.808357 0.031748 -2.530126 40 1 0 -5.993343 -1.417638 0.971679 41 1 0 -5.213277 -0.341963 -3.116038 42 1 0 -3.514944 2.294112 2.278047 43 1 0 3.077213 -1.367799 3.210362 44 1 0 -2.648521 4.514072 -1.136236 45 1 0 5.108010 -0.972541 2.277371 46 1 0 3.076942 -0.078997 -1.400282 47 1 0 7.237936 -0.251476 1.289552 48 1 0 5.229514 0.643791 -2.408121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741264 4.679047 0.000000 4 O 4.623869 4.273435 6.295123 0.000000 5 N 5.083529 3.605890 6.202109 2.935192 0.000000 6 N 2.562773 5.329264 8.715380 3.126955 4.786334 7 N 5.943733 4.734910 6.555643 2.780957 1.350842 8 N 7.164152 4.954518 6.384328 4.786939 2.190602 9 N 9.356668 12.831980 15.783014 9.531730 11.033029 10 C 3.868396 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391284 3.840160 12 C 3.680464 2.958961 6.389107 2.405963 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917139 14 C 3.915308 4.121488 6.391102 2.807661 5.025572 15 C 1.752095 4.146315 7.832276 3.027807 4.299474 16 C 5.225329 1.353958 3.590743 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745428 3.672215 18 C 2.539673 6.249371 9.971246 4.400668 5.636396 19 C 6.528652 2.335011 2.344363 4.866963 4.513536 20 C 7.397161 4.111588 2.355019 4.134266 4.671745 21 C 5.965242 3.795991 6.095387 4.204367 1.343442 22 C 1.713746 5.999309 10.143448 5.147143 5.862905 23 C 7.489791 3.592197 1.339141 4.993809 5.003026 24 C 3.981608 7.624606 11.129420 5.190158 6.579013 25 C 7.083936 5.361425 6.620434 4.022213 2.088780 26 C 4.709849 8.715528 12.433827 6.560320 7.713688 27 C 4.973597 8.046741 11.068391 4.897749 6.640169 28 C 6.084225 9.988003 13.536794 7.477763 8.723358 29 C 6.292201 9.408165 12.289121 6.065198 7.786645 30 C 6.770533 10.305647 13.477213 7.270507 8.761495 31 C 8.196128 11.695018 14.736591 8.493715 9.994622 32 H 2.772039 2.352294 6.060889 3.302977 4.110725 33 H 3.292269 3.891147 7.444420 2.589353 2.073134 34 H 3.408384 2.301765 6.355288 3.353323 2.059409 35 H 4.377551 4.973267 6.953527 2.516183 5.183565 36 H 4.786384 3.942315 5.459468 3.088773 5.175385 37 H 3.819866 4.631926 7.073285 3.839014 5.939216 38 H 5.213670 4.605513 6.405973 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319492 3.869518 40 H 6.929777 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754752 5.470591 42 H 5.868731 3.415427 6.113236 4.877754 2.132966 43 H 2.449010 6.808228 11.101780 6.192163 6.687865 44 H 8.019491 6.365048 7.119601 4.617956 3.129902 45 H 4.442810 8.692038 12.671438 7.061761 7.970928 46 H 4.898034 7.424189 10.143890 3.962507 5.976702 47 H 6.786613 10.847472 14.530951 8.518967 9.634339 48 H 7.114954 9.884695 12.409019 6.215306 8.084480 6 7 8 9 10 6 N 0.000000 7 N 5.070911 0.000000 8 N 6.939620 2.255696 0.000000 9 N 7.609533 10.634271 12.619168 0.000000 10 C 3.223552 2.977720 4.496187 10.363228 0.000000 11 C 2.493973 4.455579 5.939486 10.043630 1.562500 12 C 3.558393 2.426513 3.608685 10.387117 1.547111 13 C 4.667686 3.429262 4.403598 11.811610 1.535048 14 C 3.024190 5.381473 7.022432 10.093704 2.551651 15 C 1.297229 4.886512 6.488280 8.869277 2.556516 16 C 5.517532 4.309029 4.669799 12.910737 2.578574 17 C 5.497028 3.725155 4.736827 12.209908 2.547212 18 C 1.376750 5.972379 7.734908 6.866381 4.435158 19 C 6.848783 5.234992 5.222379 14.210226 3.868332 20 C 6.832542 4.752535 5.280436 13.565735 3.843193 21 C 6.033066 2.198800 1.322379 12.217611 3.600857 22 C 2.313936 6.467524 7.934238 7.778902 4.814400 23 C 7.394418 5.396466 5.486747 14.486445 4.333887 24 C 2.451910 6.674434 8.569341 5.396371 5.539186 25 C 6.379876 1.324081 1.352869 11.665273 4.125835 26 C 3.741734 7.859448 9.644518 4.833329 6.831511 27 C 2.825746 6.459714 8.534845 4.836368 5.589064 28 C 4.875512 8.708231 10.559775 3.510786 7.926306 29 C 4.210825 7.464008 9.553133 3.513664 6.879906 30 C 5.069505 8.536808 10.523270 2.592375 7.953561 31 C 6.464841 9.663514 11.654164 1.162900 9.269891 32 H 3.328823 4.972264 6.097742 10.936929 2.144730 33 H 2.931748 2.727349 4.165240 9.403449 2.158223 34 H 4.035034 3.302301 3.920739 11.067082 2.193609 35 H 2.790004 5.280797 7.162724 9.304263 2.824952 36 H 4.061025 5.508387 6.979655 11.054956 2.766181 37 H 3.260361 6.386677 7.983229 10.143521 3.501705 38 H 3.771068 1.927693 4.060082 9.676665 1.934086 39 H 5.267571 3.577578 4.978968 11.507546 2.704054 40 H 7.580474 6.066833 5.770921 15.048758 4.731673 41 H 7.575997 5.333837 5.874447 13.979523 4.713006 42 H 6.384547 3.228064 2.150396 12.828805 4.008290 43 H 3.357448 7.326755 8.676283 7.751875 5.834318 44 H 7.085315 2.103133 2.148642 11.821521 4.961084 45 H 4.105509 8.282524 9.911888 5.634794 7.129408 46 H 2.441783 5.708288 7.866309 5.657898 4.799458 47 H 5.843154 9.662304 11.438470 3.490120 8.908822 48 H 4.840440 7.591864 9.740671 3.495447 7.202466 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078116 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840867 4.487820 17 C 3.564623 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430595 5.906457 4.277751 2.220352 19 C 4.441621 4.406377 2.451469 4.858858 5.824877 20 C 4.739307 4.810588 2.442033 4.682425 6.167718 21 C 4.904415 2.535390 3.620226 6.122287 5.429756 22 C 3.914605 4.574179 6.191600 4.755696 2.439139 23 C 5.071455 5.093524 2.798980 5.190296 6.527000 24 C 4.937444 5.543382 7.039906 5.328385 3.582639 25 C 5.643582 3.476210 4.234971 6.569861 6.144497 26 C 6.169194 6.689524 8.337947 6.600713 4.730886 27 C 5.212648 5.777992 7.045881 5.373694 4.116127 28 C 7.358903 7.810974 9.438497 7.674802 5.977201 29 C 6.574464 7.043231 8.314342 6.644268 5.501768 30 C 7.539533 7.971583 9.434574 7.699981 6.305959 31 C 8.913909 9.291648 10.732739 9.006052 7.716908 32 H 1.094751 2.823938 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139319 2.570713 34 H 2.763995 1.090055 2.831465 4.235992 3.112288 35 H 2.163328 4.173769 3.550872 1.090814 2.739575 36 H 2.172414 4.241508 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718949 38 H 3.220036 2.404579 2.743661 3.774723 3.745172 39 H 3.748196 3.875577 2.128540 3.623741 4.939887 40 H 5.154344 5.089974 3.427464 5.639888 6.465345 41 H 5.621765 5.719646 3.427543 5.384584 7.025902 42 H 5.094099 2.876376 3.923198 6.399903 5.613216 43 H 4.949479 5.453524 7.193321 5.796520 3.499384 44 H 6.491990 4.459096 5.035331 7.285575 6.982859 45 H 6.358060 6.877026 8.610101 6.906334 4.863031 46 H 4.554667 5.167838 6.194167 4.613991 3.703124 47 H 8.300481 8.719295 10.425325 8.649497 6.876042 48 H 7.036411 7.468426 8.560274 6.974940 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819229 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424611 0.000000 21 C 3.749315 4.310693 6.805450 4.513107 4.996264 22 C 6.654344 7.295805 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386452 24 C 7.910150 7.797608 1.470274 9.262301 9.166514 25 C 4.891065 4.357385 7.234413 5.566048 5.089736 26 C 9.125713 9.157977 2.511752 10.491471 10.523048 27 C 8.103120 7.571866 2.480184 9.406867 8.945051 28 C 10.318578 10.149673 3.780782 11.677299 11.528208 29 C 9.422742 8.738922 3.760231 10.709528 10.101958 30 C 10.458643 9.968727 4.274034 11.783288 11.343955 31 C 11.803159 11.185471 5.703488 13.113491 12.551173 32 H 2.739082 3.840410 4.309393 3.964937 4.806070 33 H 4.138073 4.493651 3.601891 5.471380 5.750680 34 H 2.892992 4.130119 4.760263 4.172762 5.125795 35 H 4.573127 3.844168 4.086318 5.594145 4.999557 36 H 3.385460 2.992914 5.344235 4.165919 3.840261 37 H 4.555323 4.623510 4.298511 5.515391 5.570462 38 H 4.028242 2.921368 4.919089 5.086810 4.241244 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399965 1.084112 42 H 3.673525 4.796423 7.078584 4.364077 5.360499 43 H 7.572299 8.335507 2.219036 8.912430 9.585645 44 H 5.780114 4.911278 7.940753 6.351336 5.550894 45 H 9.253189 9.552984 2.745353 10.620593 10.891500 46 H 7.335043 6.607430 2.664309 8.594656 7.969988 47 H 11.252829 11.181906 4.657736 12.619993 12.558919 48 H 9.759420 8.818157 4.628111 10.992007 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063311 8.846822 0.000000 24 C 7.786026 2.540563 9.801304 0.000000 25 C 2.087619 7.659421 5.630175 7.912497 0.000000 26 C 8.847632 3.033577 11.104910 1.402816 9.047189 27 C 7.918460 3.774905 9.755224 1.402566 7.686499 28 C 9.873901 4.416549 12.207279 2.425100 9.858136 29 C 9.047772 4.958019 10.988544 2.425083 8.621191 30 C 9.970258 5.223012 12.161126 2.803999 9.669436 31 C 11.190937 6.628980 13.430968 4.233473 10.738295 32 H 4.946816 4.215609 4.831421 5.688059 6.037823 33 H 3.207410 3.818870 6.134439 4.615536 3.868703 34 H 2.649753 4.587632 5.116979 6.016647 4.136121 35 H 6.394346 4.860311 5.746442 4.886339 6.514142 36 H 6.149228 5.780916 4.332970 6.391113 6.576132 37 H 7.005727 4.634504 5.942483 5.357868 7.589636 38 H 3.681413 5.662935 5.141185 5.599653 3.149105 39 H 4.699351 7.278291 3.375277 7.419476 4.306501 40 H 5.019329 8.504634 2.161953 9.976477 6.308733 41 H 5.786032 9.433601 2.144037 9.841825 5.563818 42 H 1.081225 6.933371 5.151049 8.176005 3.147224 43 H 7.604791 1.080540 9.817460 2.949981 8.465621 44 H 3.132855 8.480299 6.223479 8.477144 1.081300 45 H 9.022550 2.738776 11.351467 2.164044 9.449635 46 H 7.295155 4.034304 8.845750 2.145321 6.955648 47 H 10.738653 5.079315 13.199937 3.408909 10.783033 48 H 9.357010 5.899337 11.139332 3.408914 8.699872 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135812 8.077099 7.514724 8.391471 33 H 5.711250 4.899751 6.804201 6.136610 6.993274 34 H 7.054660 6.459499 8.268215 7.765160 8.588261 35 H 6.218221 4.678492 7.157649 5.863359 7.011504 36 H 7.681726 6.358337 8.739053 7.596713 8.708121 37 H 6.509743 5.556594 7.608108 6.806771 7.743830 38 H 6.931567 5.233688 7.778664 6.306033 7.511943 39 H 8.809202 7.014401 9.693008 8.088990 9.378342 40 H 11.146727 10.229910 12.381620 11.560006 12.577645 41 H 11.223117 9.490941 12.155841 10.570243 11.864577 42 H 9.169164 8.471509 10.276763 9.657561 10.504973 43 H 2.928297 4.320990 4.264207 5.322743 5.305433 44 H 9.610210 8.100005 10.308288 8.911094 9.992342 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308644 3.266091 0.000000 34 H 9.947903 2.613178 1.780647 0.000000 35 H 8.253530 3.059570 4.236410 4.734749 0.000000 36 H 9.986889 2.501908 4.709843 4.536119 1.776806 37 H 9.053683 2.480243 4.848699 4.879250 1.774771 38 H 8.676363 4.034271 2.581470 3.457316 3.469740 39 H 10.526384 4.294652 4.527794 4.586462 3.524157 40 H 13.934621 4.494935 6.149070 4.652554 6.469007 41 H 13.009057 5.783254 6.605272 6.127334 5.557046 42 H 11.772448 4.907611 3.594990 2.551401 6.828955 43 H 6.640986 5.149686 4.662027 5.370421 5.916747 44 H 10.962739 6.969926 4.761706 5.188189 7.111026 45 H 4.582913 6.844986 5.921251 7.079242 6.683514 46 H 4.601503 5.562983 4.407028 5.949223 3.821452 47 H 2.673087 8.957343 7.696109 9.110819 8.177085 48 H 2.675442 8.042477 6.624630 8.287348 6.081240 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977019 4.810022 0.000000 39 H 3.128249 4.679207 2.436522 0.000000 40 H 4.977232 6.168500 6.063165 4.950504 0.000000 41 H 4.501198 6.270266 4.793163 2.503316 4.298257 42 H 6.415362 7.181844 4.510656 5.360605 4.650392 43 H 6.817139 5.595817 6.657950 8.339776 9.342868 44 H 7.260025 8.336292 3.674931 4.696776 7.128556 45 H 7.993384 6.720350 7.462426 9.316088 11.186732 46 H 5.525614 4.944563 4.318948 5.993793 9.470386 47 H 9.725523 8.521638 8.810710 10.751658 13.286373 48 H 7.841959 7.221264 6.389091 8.062063 11.900632 41 42 43 44 45 41 H 0.000000 42 H 6.239341 0.000000 43 H 10.478927 7.598378 0.000000 44 H 5.837693 4.163681 9.288345 0.000000 45 H 11.662567 9.220974 2.269546 10.095514 0.000000 46 H 8.469988 7.912946 4.787385 7.344857 4.295206 47 H 13.207956 11.094213 4.716705 11.239970 2.456075 48 H 10.513074 10.057300 6.343993 8.869059 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380307178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2359 2252. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000145 -0.000000835 -0.000000641 2 9 0.000000057 -0.000000822 -0.000000308 3 9 -0.000000035 0.000000156 -0.000000173 4 8 -0.000000082 0.000000374 0.000000040 5 7 -0.000000205 -0.000000428 0.000000993 6 7 0.000000160 0.000000060 -0.000000514 7 7 0.000000010 0.000000129 0.000001020 8 7 -0.000000009 -0.000000418 0.000001669 9 7 -0.000000032 0.000001068 0.000000124 10 6 -0.000000009 -0.000000088 0.000000113 11 6 -0.000000001 -0.000000104 -0.000000517 12 6 -0.000000009 -0.000000492 0.000000442 13 6 -0.000000074 0.000000019 -0.000000170 14 6 0.000000109 0.000000292 -0.000000915 15 6 0.000000041 -0.000000416 -0.000000378 16 6 0.000000053 -0.000000381 -0.000000135 17 6 0.000000061 0.000000450 0.000000156 18 6 0.000000017 -0.000000236 -0.000000351 19 6 0.000000142 -0.000000338 -0.000000135 20 6 -0.000000055 0.000000536 -0.000000031 21 6 -0.000000150 -0.000000663 0.000001062 22 6 0.000000147 -0.000000876 -0.000000491 23 6 0.000000020 0.000000135 -0.000000134 24 6 0.000000041 0.000000038 -0.000000292 25 6 -0.000000422 -0.000000064 0.000001446 26 6 0.000000145 -0.000000229 -0.000000300 27 6 0.000000004 0.000000538 -0.000000220 28 6 0.000000042 0.000000094 -0.000000304 29 6 0.000000086 0.000000761 0.000000077 30 6 0.000000094 0.000000615 -0.000000153 31 6 -0.000000421 0.000000695 0.000000222 32 1 0.000000153 -0.000000453 -0.000000676 33 1 -0.000000041 -0.000000425 0.000000428 34 1 0.000000059 -0.000000789 0.000000196 35 1 0.000000063 0.000000623 -0.000000746 36 1 0.000000103 0.000000431 -0.000000886 37 1 0.000000146 0.000000209 -0.000001222 38 1 -0.000000074 0.000000473 0.000000489 39 1 -0.000000065 0.000000774 0.000000113 40 1 0.000000081 -0.000000661 -0.000000324 41 1 -0.000000101 0.000000882 0.000000025 42 1 -0.000000020 -0.000000977 0.000000913 43 1 0.000000152 -0.000001038 -0.000000578 44 1 -0.000000243 0.000000285 0.000001749 45 1 0.000000100 -0.000000582 -0.000000482 46 1 -0.000000047 0.000000657 -0.000000085 47 1 0.000000008 -0.000000114 -0.000000259 48 1 -0.000000145 0.000001135 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001749 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000044 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 33 DE= 1.00D-11 DEPred=-2.72D-12 R=-3.67D+00 Trust test=-3.67D+00 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00110 0.00260 0.00314 0.00365 0.00514 Eigenvalues --- 0.00602 0.00961 0.01278 0.01393 0.01486 Eigenvalues --- 0.01795 0.01889 0.01957 0.02046 0.02063 Eigenvalues --- 0.02125 0.02132 0.02154 0.02164 0.02172 Eigenvalues --- 0.02179 0.02194 0.02202 0.02220 0.02232 Eigenvalues --- 0.02241 0.02262 0.02268 0.02280 0.02310 Eigenvalues --- 0.02471 0.02504 0.02536 0.02889 0.03885 Eigenvalues --- 0.04814 0.04891 0.05469 0.05605 0.05634 Eigenvalues --- 0.05693 0.05809 0.06142 0.06328 0.06515 Eigenvalues --- 0.06958 0.08163 0.08299 0.09300 0.12453 Eigenvalues --- 0.14343 0.15151 0.15250 0.15966 0.15986 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16024 0.16091 0.16181 0.16713 0.17678 Eigenvalues --- 0.17996 0.18754 0.19691 0.22036 0.22089 Eigenvalues --- 0.22700 0.22862 0.23268 0.24023 0.24118 Eigenvalues --- 0.24265 0.24642 0.24723 0.24867 0.25005 Eigenvalues --- 0.25078 0.25600 0.25817 0.26401 0.26891 Eigenvalues --- 0.27307 0.28288 0.28686 0.29740 0.30740 Eigenvalues --- 0.31894 0.32919 0.33616 0.34454 0.34464 Eigenvalues --- 0.34485 0.34539 0.34796 0.34881 0.35182 Eigenvalues --- 0.35392 0.35413 0.35435 0.35503 0.35512 Eigenvalues --- 0.35570 0.35649 0.35783 0.35902 0.35998 Eigenvalues --- 0.36321 0.41135 0.41815 0.42301 0.42468 Eigenvalues --- 0.42919 0.44082 0.44830 0.45472 0.46207 Eigenvalues --- 0.46439 0.46651 0.47443 0.47548 0.47580 Eigenvalues --- 0.48370 0.48882 0.49356 0.50417 0.52128 Eigenvalues --- 0.53242 0.53942 0.55503 0.56446 0.60515 Eigenvalues --- 0.63790 0.65650 1.25882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.86088192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10245307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02875 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 -0.00000 0.00000 0.00000 0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07318 0.00000 0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D2 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D10 -0.99325 0.00000 0.00000 0.00000 0.00000 -0.99324 D11 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D103 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 -0.00000 0.00000 -0.00000 -0.00000 -0.00305 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.497517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741260 -1.735745 2.573451 2 9 0 -3.567707 -1.080787 1.756229 3 9 0 -7.015177 -1.102637 -1.407305 4 8 0 -0.869546 0.254819 -1.276646 5 7 0 -2.101393 2.039939 0.701043 6 7 0 1.542112 -1.029975 0.243573 7 7 0 -1.792093 2.733214 -0.416310 8 7 0 -3.458151 3.759802 0.705533 9 7 0 8.625524 0.997017 -1.659470 10 6 0 -1.554067 -0.222838 -0.148151 11 6 0 -0.890939 -1.577619 0.259567 12 6 0 -1.412750 0.801636 1.002517 13 6 0 -3.035298 -0.462276 -0.472182 14 6 0 -0.803692 -2.531207 -0.935103 15 6 0 0.471253 -1.400505 0.875057 16 6 0 -3.968250 -0.876534 0.479105 17 6 0 -3.517123 -0.278021 -1.770389 18 6 0 2.642936 -0.980780 1.068925 19 6 0 -5.306173 -1.098184 0.197477 20 6 0 -4.851323 -0.488162 -2.104637 21 6 0 -3.097101 2.664168 1.351997 22 6 0 2.394489 -1.330982 2.373632 23 6 0 -5.726283 -0.895018 -1.109066 24 6 0 3.935797 -0.567074 0.504067 25 6 0 -2.635828 3.752546 -0.368704 26 6 0 5.120698 -0.612703 1.253615 27 6 0 3.993190 -0.111767 -0.821298 28 6 0 6.326424 -0.211309 0.702670 29 6 0 5.194612 0.291303 -1.382623 30 6 0 6.371491 0.245325 -0.622792 31 6 0 7.614114 0.659746 -1.195103 32 1 0 -1.539175 -2.019399 1.023177 33 1 0 -0.350867 1.020538 1.141908 34 1 0 -1.825726 0.413259 1.933556 35 1 0 -0.142112 -2.116943 -1.697056 36 1 0 -1.792079 -2.691363 -1.373498 37 1 0 -0.407306 -3.498362 -0.614850 38 1 0 -1.043316 1.214355 -1.337396 39 1 0 -2.808370 0.031725 -2.530130 40 1 0 -5.993344 -1.417607 0.971707 41 1 0 -5.213297 -0.341970 -3.116023 42 1 0 -3.514894 2.294134 2.278048 43 1 0 3.077209 -1.367845 3.210353 44 1 0 -2.648491 4.514064 -1.136260 45 1 0 5.108000 -0.972543 2.277376 46 1 0 3.076935 -0.078992 -1.400278 47 1 0 7.237922 -0.251451 1.289568 48 1 0 5.229504 0.643823 -2.408104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434413 0.000000 3 F 8.741256 4.679046 0.000000 4 O 4.623882 4.273435 6.295121 0.000000 5 N 5.083540 3.605887 6.202111 2.935193 0.000000 6 N 2.562773 5.329255 8.715382 3.126956 4.786312 7 N 5.943749 4.734906 6.555641 2.780956 1.350842 8 N 7.164161 4.954519 6.384343 4.786943 2.190603 9 N 9.356667 12.831958 15.783018 9.531724 11.032972 10 C 3.868402 2.901291 5.673028 1.403647 2.478075 11 C 2.836042 3.106755 6.364776 2.391284 3.840160 12 C 3.680475 2.958959 6.389108 2.405964 1.448624 13 C 5.015974 2.373148 4.138110 2.419064 2.917141 14 C 3.915302 4.121500 6.391113 2.807655 5.025572 15 C 1.752094 4.146309 7.832275 3.027814 4.299470 16 C 5.225324 1.353957 3.590742 3.736922 3.469903 17 C 6.255216 3.617185 3.612230 2.745426 3.672220 18 C 2.539673 6.249358 9.971244 4.400674 5.636377 19 C 6.528644 2.335011 2.344363 4.866962 4.513537 20 C 7.397159 4.111588 2.355019 4.134265 4.671750 21 C 5.965250 3.795993 6.095399 4.204370 1.343442 22 C 1.713746 5.999297 10.143443 5.147156 5.862902 23 C 7.489785 3.592197 1.339141 4.993807 5.003029 24 C 3.981608 7.624591 11.129421 5.190160 6.578980 25 C 7.083950 5.361422 6.620438 4.022214 2.088780 26 C 4.709848 8.715510 12.433825 6.560322 7.713653 27 C 4.973598 8.046727 11.068395 4.897746 6.640128 28 C 6.084224 9.987983 13.536794 7.477763 8.723315 29 C 6.292201 9.408149 12.289127 6.065193 7.786597 30 C 6.770532 10.305628 13.477216 7.270504 8.761447 31 C 8.196127 11.694997 14.736594 8.493709 9.994568 32 H 2.772037 2.352297 6.060883 3.302977 4.110728 33 H 3.292287 3.891146 7.444420 2.589355 2.073134 34 H 3.408388 2.301764 6.355288 3.353324 2.059409 35 H 4.377543 4.973279 6.953546 2.516180 5.183564 36 H 4.786379 3.942335 5.459482 3.088760 5.175385 37 H 3.819855 4.631935 7.073291 3.839011 5.939216 38 H 5.213686 4.605512 6.405971 0.977035 2.440563 39 H 6.463000 4.493011 4.499416 2.319490 3.869524 40 H 6.929768 2.571504 2.608266 5.839984 5.212980 41 H 8.352813 5.195446 2.597134 4.754750 5.470597 42 H 5.868734 3.415432 6.113253 4.877758 2.132966 43 H 2.449010 6.808215 11.101773 6.192178 6.687866 44 H 8.019506 6.365045 7.119603 4.617957 3.129902 45 H 4.442809 8.692020 12.671433 7.061766 7.970898 46 H 4.898034 7.424177 10.143897 3.962502 5.976664 47 H 6.786612 10.847451 14.530949 8.518967 9.634295 48 H 7.114954 9.884679 12.409027 6.215298 8.084429 6 7 8 9 10 6 N 0.000000 7 N 5.070894 0.000000 8 N 6.939596 2.255696 0.000000 9 N 7.609533 10.634217 12.619090 0.000000 10 C 3.223545 2.977719 4.496191 10.363214 0.000000 11 C 2.493974 4.455578 5.939489 10.043631 1.562500 12 C 3.558371 2.426513 3.608686 10.387073 1.547112 13 C 4.667683 3.429262 4.403607 11.811602 1.535048 14 C 3.024198 5.381469 7.022437 10.093720 2.551651 15 C 1.297229 4.886512 6.488275 8.869277 2.556516 16 C 5.517527 4.309027 4.669805 12.910725 2.578575 17 C 5.497030 3.725157 4.736843 12.209910 2.547212 18 C 1.376750 5.972367 7.734884 6.866381 4.435153 19 C 6.848780 5.234989 5.222388 14.210218 3.868332 20 C 6.832544 4.752537 5.280453 13.565741 3.843193 21 C 6.033042 2.198800 1.322379 12.217539 3.600861 22 C 2.313937 6.467530 7.934232 7.778900 4.814402 23 C 7.394418 5.396465 5.486761 14.486446 4.333887 24 C 2.451910 6.674408 8.569301 5.396370 5.539178 25 C 6.379857 1.324081 1.352869 11.665207 4.125836 26 C 3.741735 7.859421 9.644472 4.833328 6.831503 27 C 2.825746 6.459678 8.534796 4.836368 5.589054 28 C 4.875513 8.708195 10.559718 3.510785 7.926296 29 C 4.210825 7.463963 9.553073 3.513664 6.879893 30 C 5.069505 8.536764 10.523206 2.592375 7.953548 31 C 6.464840 9.663464 11.654091 1.162900 9.269876 32 H 3.328824 4.972266 6.097748 10.936931 2.144730 33 H 2.931719 2.727350 4.165238 9.403396 2.158223 34 H 4.035009 3.302301 3.920739 11.067034 2.193609 35 H 2.790009 5.280794 7.162729 9.304278 2.824953 36 H 4.061029 5.508380 6.979663 11.054971 2.766178 37 H 3.260377 6.386674 7.983233 10.143554 3.501704 38 H 3.771063 1.927693 4.060085 9.676644 1.934087 39 H 5.267573 3.577582 4.978984 11.507553 2.704053 40 H 7.580470 6.066829 5.770928 15.048747 4.731674 41 H 7.576001 5.333840 5.874467 13.979535 4.713006 42 H 6.384520 3.228064 2.150396 12.828729 4.008295 43 H 3.357448 7.326764 8.676279 7.751873 5.834321 44 H 7.085299 2.103133 2.148642 11.821454 4.961084 45 H 4.105509 8.282503 9.911847 5.634793 7.129402 46 H 2.441782 5.708252 7.866266 5.657898 4.799448 47 H 5.843155 9.662268 11.438410 3.490120 8.908812 48 H 4.840440 7.591814 9.740607 3.495447 7.202453 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078122 0.000000 15 C 1.505245 2.900885 3.871850 2.486091 0.000000 16 C 3.163789 3.101741 1.395333 3.840878 4.487817 17 C 3.564621 3.644592 1.396942 3.624535 4.915841 18 C 3.674173 4.430576 5.906454 4.277756 2.220352 19 C 4.441622 4.406377 2.451469 4.858871 5.824874 20 C 4.739306 4.810590 2.442033 4.682430 6.167719 21 C 4.904418 2.535390 3.620234 6.122292 5.429750 22 C 3.914605 4.574175 6.191598 4.755694 2.439139 23 C 5.071455 5.093525 2.798980 5.190306 6.526999 24 C 4.937444 5.543353 7.039901 5.328394 3.582640 25 C 5.643583 3.476210 4.234974 6.569861 6.144496 26 C 6.169195 6.689495 8.337942 6.600723 4.730886 27 C 5.212648 5.777957 7.045876 5.373706 4.116128 28 C 7.358904 7.810939 9.438490 7.674815 5.977202 29 C 6.574465 7.043193 8.314337 6.644283 5.501768 30 C 7.539534 7.971544 9.434567 7.699995 6.305959 31 C 8.913910 9.291606 10.732732 9.006067 7.716908 32 H 1.094751 2.823942 2.626617 2.153542 2.108741 33 H 2.796538 1.093134 3.465573 4.139313 2.570708 34 H 2.763994 1.090055 2.831466 4.235993 3.112278 35 H 2.163328 4.173766 3.550883 1.090814 2.739573 36 H 2.172414 4.241507 2.706805 1.093046 3.441654 37 H 2.165123 4.702848 4.018024 1.093194 2.718951 38 H 3.220036 2.404581 2.743661 3.774717 3.745178 39 H 3.748192 3.875579 2.128540 3.623736 4.939889 40 H 5.154346 5.089974 3.427464 5.639903 6.465341 41 H 5.621763 5.719648 3.427543 5.384588 7.025904 42 H 5.094103 2.876376 3.923210 6.399912 5.613208 43 H 4.949478 5.453523 7.193320 5.796517 3.499383 44 H 6.491989 4.459096 5.035332 7.285574 6.982859 45 H 6.358060 6.877001 8.610095 6.906342 4.863032 46 H 4.554668 5.167804 6.194164 4.614003 3.703124 47 H 8.300482 8.719261 10.425318 8.649509 6.876043 48 H 7.036412 7.468385 8.560269 6.974956 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638262 6.819230 0.000000 19 C 1.385093 2.783140 7.997596 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749322 4.310706 6.805424 4.513116 4.996278 22 C 6.654337 7.295806 1.373546 8.005626 8.559616 23 C 2.369243 2.387137 8.648400 1.387380 1.386451 24 C 7.910141 7.797610 1.470274 9.262294 9.166517 25 C 4.891065 4.357392 7.234397 5.566048 5.089743 26 C 9.125702 9.157978 2.511752 10.491462 10.523050 27 C 8.103112 7.571869 2.480185 9.406863 8.945057 28 C 10.318566 10.149674 3.780782 11.677290 11.528211 29 C 9.422734 8.738926 3.760231 10.709523 10.101965 30 C 10.458632 9.968729 4.274034 11.783281 11.343960 31 C 11.803147 11.185473 5.703487 13.113483 12.551178 32 H 2.739080 3.840403 4.309393 3.964934 4.806062 33 H 4.138073 4.493652 3.601868 5.471380 5.750682 34 H 2.892992 4.130121 4.760239 4.172762 5.125797 35 H 4.573141 3.844180 4.086319 5.594163 4.999573 36 H 3.385477 2.992911 5.344238 4.165938 3.840264 37 H 4.555331 4.623508 4.298522 5.515399 5.570463 38 H 4.028241 2.921367 4.919091 5.086809 4.241243 39 H 3.350485 1.084195 6.610227 3.867241 2.150578 40 H 2.153236 3.866448 8.647866 1.083359 3.410568 41 H 3.841985 2.166063 8.924252 3.399966 1.084113 42 H 3.673536 4.796439 7.078553 4.364091 5.360517 43 H 7.572291 8.335509 2.219037 8.912420 9.585644 44 H 5.780113 4.911284 7.940740 6.351335 5.550900 45 H 9.253178 9.552984 2.745353 10.620582 10.891500 46 H 7.335038 6.607435 2.664310 8.594655 7.969995 47 H 11.252816 11.181907 4.657736 12.619982 12.558922 48 H 9.759413 8.818161 4.628111 10.992004 10.148722 21 22 23 24 25 21 C 0.000000 22 C 6.867498 0.000000 23 C 5.063323 8.846818 0.000000 24 C 7.785985 2.540563 9.801303 0.000000 25 C 2.087619 7.659423 5.630178 7.912465 0.000000 26 C 8.847586 3.033576 11.104907 1.402817 9.047155 27 C 7.918412 3.774906 9.755227 1.402567 7.686458 28 C 9.873845 4.416549 12.207277 2.425100 9.858091 29 C 9.047715 4.958019 10.988546 2.425083 8.621139 30 C 9.970197 5.223012 12.161126 2.803999 9.669382 31 C 11.190870 6.628979 13.430968 4.233472 10.738234 32 H 4.946823 4.215608 4.831415 5.688061 6.037825 33 H 3.207407 3.818870 6.134439 4.615500 3.868704 34 H 2.649754 4.587620 5.116980 6.016614 4.136122 35 H 6.394350 4.860306 5.746460 4.886346 6.514142 36 H 6.149237 5.780914 4.332983 6.391120 6.576130 37 H 7.005731 4.634503 5.942488 5.357888 7.589636 38 H 3.681416 5.662947 5.141184 5.599647 3.149107 39 H 4.699364 7.278296 3.375277 7.419481 4.306511 40 H 5.019336 8.504624 2.161953 9.976469 6.308732 41 H 5.786048 9.433603 2.144037 9.841832 5.563827 42 H 1.081225 6.933355 5.151066 8.175959 3.147224 43 H 7.604783 1.080540 9.817455 2.949981 8.465627 44 H 3.132855 8.480304 6.223481 8.477115 1.081300 45 H 9.022509 2.738775 11.351462 2.164044 9.449607 46 H 7.295113 4.034305 8.845754 2.145321 6.955609 47 H 10.738596 5.079314 13.199934 3.408909 10.782987 48 H 9.356950 5.899337 11.139336 3.408914 8.699814 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413138 1.402638 1.401606 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810712 6.135813 8.077101 7.514726 8.391473 33 H 5.711215 4.899706 6.804160 6.136561 6.993226 34 H 7.054625 6.459463 8.268175 7.765119 8.588218 35 H 6.218228 4.678504 7.157659 5.863373 7.011517 36 H 7.681734 6.358347 8.739064 7.596725 8.708133 37 H 6.509764 5.556619 7.608134 6.806800 7.743859 38 H 6.931562 5.233674 7.778654 6.306015 7.511927 39 H 8.809207 7.014407 9.693014 8.088997 9.378348 40 H 11.146716 10.229904 12.381608 11.560000 12.577635 41 H 11.223123 9.490951 12.155849 10.570255 11.864588 42 H 9.169112 8.471459 10.276702 9.657502 10.504908 43 H 2.928295 4.320991 4.264206 5.322743 5.305432 44 H 9.610179 8.099965 10.308245 8.911042 9.992290 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308593 3.266097 0.000000 34 H 9.947857 2.613183 1.780647 0.000000 35 H 8.253544 3.059570 4.236400 4.734746 0.000000 36 H 9.986903 2.501909 4.709838 4.536123 1.776806 37 H 9.053714 2.480241 4.848695 4.879249 1.774772 38 H 8.676344 4.034271 2.581472 3.457317 3.469737 39 H 10.526390 4.294643 4.527796 4.586463 3.524163 40 H 13.934611 4.494933 6.149070 4.652554 6.469025 41 H 13.009068 5.783246 6.605273 6.127337 5.557061 42 H 11.772376 4.907620 3.594987 2.551402 6.828962 43 H 6.640985 5.149685 4.662032 5.370411 5.916741 44 H 10.962678 6.969927 4.761706 5.188189 7.111026 45 H 4.582912 6.844987 5.921223 7.079210 6.683519 46 H 4.601502 5.562984 4.406984 5.949189 3.821464 47 H 2.673087 8.957345 7.696069 9.110778 8.177095 48 H 2.675442 8.042478 6.624579 8.287307 6.081256 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977007 4.810019 0.000000 39 H 3.128235 4.679201 2.436523 0.000000 40 H 4.977255 6.168511 6.063164 4.950504 0.000000 41 H 4.501197 6.270266 4.793162 2.503317 4.298257 42 H 6.415377 7.181851 4.510660 5.360620 4.650405 43 H 6.817137 5.595813 6.657965 8.339783 9.342855 44 H 7.260020 8.336291 3.674931 4.696785 7.128554 45 H 7.993392 6.720367 7.462425 9.316092 11.186719 46 H 5.525623 4.944586 4.318932 5.993800 9.470384 47 H 9.725534 8.521664 8.810700 10.751663 13.286360 48 H 7.841971 7.221294 6.389069 8.062070 11.900628 41 42 43 44 45 41 H 0.000000 42 H 6.239361 0.000000 43 H 10.478929 7.598362 0.000000 44 H 5.837701 4.163681 9.288354 0.000000 45 H 11.662570 9.220926 2.269542 10.095489 0.000000 46 H 8.470000 7.912902 4.787386 7.344819 4.295206 47 H 13.207963 11.094149 4.716703 11.239926 2.456075 48 H 10.513089 10.057238 6.343993 8.869000 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627396 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0386581117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 3.78D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000181 -0.000001103 -0.000000657 2 9 0.000000155 -0.000000841 -0.000000172 3 9 0.000000017 0.000000169 -0.000000182 4 8 0.000000017 0.000000456 0.000000247 5 7 -0.000000029 -0.000000259 0.000000696 6 7 -0.000000176 -0.000000161 -0.000000161 7 7 -0.000000407 -0.000000060 0.000001096 8 7 -0.000000424 -0.000000541 0.000001240 9 7 -0.000000244 0.000000973 0.000000216 10 6 0.000000028 0.000000049 -0.000000026 11 6 0.000000251 -0.000000176 -0.000000504 12 6 0.000000033 -0.000000395 0.000000227 13 6 0.000000107 -0.000000001 0.000000058 14 6 0.000000069 0.000000321 -0.000000814 15 6 0.000000161 -0.000000016 -0.000000696 16 6 0.000000098 -0.000000383 -0.000000169 17 6 -0.000000199 0.000000516 -0.000000150 18 6 0.000000178 -0.000000347 -0.000000462 19 6 -0.000000216 -0.000000348 -0.000000452 20 6 -0.000000080 0.000000502 0.000000029 21 6 0.000000048 -0.000000614 0.000001167 22 6 0.000000074 -0.000000543 -0.000000526 23 6 0.000000163 0.000000108 -0.000000017 24 6 0.000000006 -0.000000054 -0.000000311 25 6 0.000000179 0.000000098 0.000001690 26 6 0.000000035 -0.000000153 -0.000000392 27 6 -0.000000066 0.000000461 -0.000000010 28 6 -0.000000040 0.000000012 -0.000000190 29 6 -0.000000196 0.000000770 -0.000000061 30 6 -0.000000127 0.000000466 0.000000058 31 6 0.000000378 0.000001000 -0.000000153 32 1 0.000000104 -0.000000488 -0.000000624 33 1 -0.000000026 -0.000000459 0.000000414 34 1 -0.000000023 -0.000000823 0.000000288 35 1 0.000000038 0.000000600 -0.000000738 36 1 0.000000059 0.000000381 -0.000000948 37 1 0.000000163 0.000000174 -0.000001277 38 1 -0.000000126 0.000000422 0.000000563 39 1 -0.000000102 0.000000800 0.000000142 40 1 0.000000139 -0.000000662 -0.000000290 41 1 -0.000000034 0.000000876 0.000000120 42 1 -0.000000124 -0.000001068 0.000001102 43 1 0.000000189 -0.000001027 -0.000000511 44 1 -0.000000305 0.000000277 0.000001806 45 1 0.000000122 -0.000000616 -0.000000412 46 1 -0.000000038 0.000000675 -0.000000097 47 1 0.000000069 -0.000000125 -0.000000251 48 1 -0.000000080 0.000001154 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000062 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 34 DE= 2.27D-12 DEPred=-7.50D-12 R=-3.03D-01 Trust test=-3.03D-01 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00107 0.00237 0.00296 0.00361 0.00527 Eigenvalues --- 0.00618 0.00962 0.01290 0.01399 0.01483 Eigenvalues --- 0.01793 0.01890 0.01995 0.02045 0.02063 Eigenvalues --- 0.02125 0.02133 0.02156 0.02166 0.02173 Eigenvalues --- 0.02178 0.02199 0.02202 0.02218 0.02232 Eigenvalues --- 0.02242 0.02262 0.02268 0.02279 0.02318 Eigenvalues --- 0.02471 0.02505 0.02543 0.02887 0.03889 Eigenvalues --- 0.04848 0.04888 0.05470 0.05606 0.05632 Eigenvalues --- 0.05694 0.05823 0.06154 0.06320 0.06518 Eigenvalues --- 0.06959 0.08179 0.08294 0.09282 0.12493 Eigenvalues --- 0.14370 0.15201 0.15372 0.15967 0.15987 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16025 0.16090 0.16185 0.16727 0.17670 Eigenvalues --- 0.17931 0.18754 0.19852 0.22035 0.22077 Eigenvalues --- 0.22715 0.22838 0.23280 0.24049 0.24109 Eigenvalues --- 0.24249 0.24642 0.24787 0.24868 0.25013 Eigenvalues --- 0.25075 0.25619 0.25825 0.26398 0.26965 Eigenvalues --- 0.27295 0.28319 0.28694 0.29749 0.30822 Eigenvalues --- 0.31878 0.32949 0.33543 0.34453 0.34480 Eigenvalues --- 0.34498 0.34535 0.34801 0.34991 0.35182 Eigenvalues --- 0.35394 0.35414 0.35454 0.35502 0.35510 Eigenvalues --- 0.35573 0.35652 0.35787 0.35924 0.36014 Eigenvalues --- 0.36312 0.41314 0.41913 0.42317 0.42460 Eigenvalues --- 0.42933 0.43980 0.44835 0.45475 0.46190 Eigenvalues --- 0.46467 0.46648 0.47440 0.47561 0.47578 Eigenvalues --- 0.48372 0.48887 0.49358 0.50413 0.52047 Eigenvalues --- 0.53250 0.53890 0.55497 0.56451 0.60610 Eigenvalues --- 0.63992 0.65626 1.26119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-5.66961521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07192434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.291119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741267 -1.735699 2.573467 2 9 0 -3.567718 -1.080804 1.756218 3 9 0 -7.015157 -1.102663 -1.407350 4 8 0 -0.869537 0.254848 -1.276619 5 7 0 -2.101426 2.039944 0.701065 6 7 0 1.542119 -1.029964 0.243579 7 7 0 -1.792118 2.733231 -0.416278 8 7 0 -3.458214 3.759783 0.705541 9 7 0 8.625544 0.996943 -1.659509 10 6 0 -1.554068 -0.222821 -0.148135 11 6 0 -0.890932 -1.577600 0.259581 12 6 0 -1.412772 0.801647 1.002540 13 6 0 -3.035293 -0.462270 -0.472183 14 6 0 -0.803682 -2.531186 -0.935090 15 6 0 0.471259 -1.400479 0.875069 16 6 0 -3.968250 -0.876546 0.479091 17 6 0 -3.517108 -0.278008 -1.770393 18 6 0 2.642944 -0.980762 1.068930 19 6 0 -5.306169 -1.098207 0.197448 20 6 0 -4.851303 -0.488161 -2.104655 21 6 0 -3.097156 2.664152 1.352005 22 6 0 2.394496 -1.330939 2.373643 23 6 0 -5.726268 -0.895034 -1.109097 24 6 0 3.935807 -0.567074 0.504063 25 6 0 -2.635868 3.752550 -0.368679 26 6 0 5.120711 -0.612709 1.253606 27 6 0 3.993200 -0.111780 -0.821307 28 6 0 6.326439 -0.211334 0.702652 29 6 0 5.194624 0.291272 -1.382640 30 6 0 6.371506 0.245288 -0.622814 31 6 0 7.614132 0.659688 -1.195135 32 1 0 -1.539165 -2.019384 1.023191 33 1 0 -0.350892 1.020559 1.141942 34 1 0 -1.825754 0.413262 1.933573 35 1 0 -0.142108 -2.116917 -1.697045 36 1 0 -1.792069 -2.691351 -1.373482 37 1 0 -0.407285 -3.498338 -0.614841 38 1 0 -1.043317 1.214383 -1.337365 39 1 0 -2.808351 0.031752 -2.530125 40 1 0 -5.993343 -1.417642 0.971670 41 1 0 -5.213268 -0.341963 -3.116044 42 1 0 -3.514959 2.294104 2.278046 43 1 0 3.077216 -1.367791 3.210364 44 1 0 -2.648530 4.514073 -1.136229 45 1 0 5.108014 -0.972541 2.277370 46 1 0 3.076943 -0.078999 -1.400283 47 1 0 7.237940 -0.251482 1.289547 48 1 0 5.229516 0.643783 -2.408125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434426 0.000000 3 F 8.741268 4.679047 0.000000 4 O 4.623866 4.273435 6.295123 0.000000 5 N 5.083530 3.605888 6.202109 2.935191 0.000000 6 N 2.562773 5.329268 8.715379 3.126953 4.786340 7 N 5.943732 4.734908 6.555642 2.780957 1.350842 8 N 7.164154 4.954512 6.384319 4.786937 2.190603 9 N 9.356668 12.831986 15.783012 9.531730 11.033043 10 C 3.868395 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364775 2.391283 3.840160 12 C 3.680465 2.958960 6.389107 2.405963 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917138 14 C 3.915309 4.121486 6.391098 2.807662 5.025572 15 C 1.752095 4.146318 7.832276 3.027805 4.299476 16 C 5.225333 1.353958 3.590743 3.736922 3.469902 17 C 6.255217 3.617185 3.612230 2.745429 3.672215 18 C 2.539673 6.249376 9.971246 4.400666 5.636403 19 C 6.528656 2.335011 2.344363 4.866964 4.513535 20 C 7.397163 4.111588 2.355019 4.134267 4.671745 21 C 5.965245 3.795986 6.095381 4.204365 1.343442 22 C 1.713746 5.999314 10.143450 5.147140 5.862907 23 C 7.489794 3.592197 1.339141 4.993809 5.003026 24 C 3.981608 7.624612 11.129420 5.190157 6.579022 25 C 7.083936 5.361422 6.620431 4.022213 2.088780 26 C 4.709849 8.715534 12.433827 6.560318 7.713698 27 C 4.973598 8.046746 11.068388 4.897748 6.640180 28 C 6.084225 9.988010 13.536794 7.477762 8.723369 29 C 6.292201 9.408170 12.289119 6.065198 7.786657 30 C 6.770533 10.305653 13.477211 7.270507 8.761508 31 C 8.196129 11.695024 14.736588 8.493714 9.994636 32 H 2.772040 2.352294 6.060891 3.302978 4.110724 33 H 3.292269 3.891147 7.444420 2.589352 2.073134 34 H 3.408386 2.301766 6.355289 3.353323 2.059409 35 H 4.377552 4.973265 6.953520 2.516184 5.183566 36 H 4.786384 3.942311 5.459463 3.088776 5.175384 37 H 3.819866 4.631925 7.073281 3.839015 5.939216 38 H 5.213668 4.605512 6.405972 0.977034 2.440561 39 H 6.462997 4.493012 4.499415 2.319493 3.869518 40 H 6.929783 2.571504 2.608266 5.839984 5.212980 41 H 8.352816 5.195446 2.597134 4.754752 5.470591 42 H 5.868735 3.415420 6.113228 4.877752 2.132966 43 H 2.449010 6.808234 11.101782 6.192159 6.687867 44 H 8.019490 6.365046 7.119597 4.617956 3.129902 45 H 4.442810 8.692045 12.671439 7.061759 7.970936 46 H 4.898034 7.424193 10.143887 3.962507 5.976712 47 H 6.786613 10.847479 14.530951 8.518965 9.634349 48 H 7.114954 9.884699 12.409015 6.215306 8.084493 6 7 8 9 10 6 N 0.000000 7 N 5.070916 0.000000 8 N 6.939627 2.255696 0.000000 9 N 7.609533 10.634284 12.619189 0.000000 10 C 3.223553 2.977720 4.496184 10.363231 0.000000 11 C 2.493973 4.455580 5.939484 10.043629 1.562500 12 C 3.558399 2.426513 3.608685 10.387127 1.547111 13 C 4.667686 3.429262 4.403592 11.811611 1.535048 14 C 3.024188 5.381474 7.022428 10.093700 2.551651 15 C 1.297229 4.886513 6.488281 8.869277 2.556515 16 C 5.517533 4.309028 4.669792 12.910740 2.578574 17 C 5.497027 3.725155 4.736821 12.209905 2.547213 18 C 1.376750 5.972383 7.734917 6.866381 4.435159 19 C 6.848784 5.234991 5.222371 14.210228 3.868332 20 C 6.832540 4.752535 5.280428 13.565732 3.843193 21 C 6.033073 2.198800 1.322379 12.217630 3.600855 22 C 2.313936 6.467525 7.934244 7.778902 4.814400 23 C 7.394417 5.396466 5.486738 14.486443 4.333887 24 C 2.451910 6.674442 8.569354 5.396371 5.539188 25 C 6.379881 1.324081 1.352869 11.665290 4.125835 26 C 3.741734 7.859455 9.644533 4.833329 6.831513 27 C 2.825746 6.459724 8.534859 4.836368 5.589067 28 C 4.875513 8.708240 10.559792 3.510786 7.926308 29 C 4.210825 7.464020 9.553150 3.513664 6.879908 30 C 5.069505 8.536819 10.523288 2.592375 7.953563 31 C 6.464841 9.663526 11.654184 1.162900 9.269893 32 H 3.328823 4.972264 6.097739 10.936929 2.144730 33 H 2.931756 2.727348 4.165242 9.403462 2.158223 34 H 4.035040 3.302301 3.920739 11.067093 2.193610 35 H 2.790002 5.280798 7.162721 9.304259 2.824951 36 H 4.061023 5.508388 6.979650 11.054953 2.766181 37 H 3.260358 6.386677 7.983226 10.143514 3.501705 38 H 3.771069 1.927693 4.060080 9.676669 1.934086 39 H 5.267568 3.577579 4.978963 11.507542 2.704054 40 H 7.580476 6.066832 5.770913 15.048760 4.731673 41 H 7.575994 5.333837 5.874440 13.979516 4.713006 42 H 6.384554 3.228064 2.150396 12.828826 4.008287 43 H 3.357448 7.326754 8.676289 7.751875 5.834318 44 H 7.085320 2.103133 2.148642 11.821538 4.961083 45 H 4.105509 8.282530 9.911901 5.634794 7.129410 46 H 2.441783 5.708298 7.866322 5.657898 4.799461 47 H 5.843154 9.662313 11.438488 3.490120 8.908824 48 H 4.840440 7.591877 9.740689 3.495447 7.202469 11 12 13 14 15 11 C 0.000000 12 C 2.546591 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078114 0.000000 15 C 1.505245 2.900892 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840864 4.487822 17 C 3.564623 3.644591 1.396942 3.624531 4.915839 18 C 3.674173 4.430600 5.906458 4.277750 2.220352 19 C 4.441621 4.406378 2.451469 4.858854 5.824879 20 C 4.739307 4.810589 2.442033 4.682421 6.167717 21 C 4.904414 2.535389 3.620221 6.122284 5.429758 22 C 3.914605 4.574181 6.191601 4.755696 2.439139 23 C 5.071455 5.093524 2.798981 5.190292 6.527000 24 C 4.937444 5.543390 7.039906 5.328382 3.582639 25 C 5.643582 3.476210 4.234969 6.569861 6.144498 26 C 6.169194 6.689532 8.337949 6.600711 4.730886 27 C 5.212647 5.778001 7.045881 5.373690 4.116127 28 C 7.358903 7.810983 9.438498 7.674800 5.977201 29 C 6.574463 7.043241 8.314343 6.644264 5.501768 30 C 7.539533 7.971593 9.434575 7.699977 6.305959 31 C 8.913909 9.291659 10.732740 9.006048 7.716908 32 H 1.094751 2.823937 2.626623 2.153542 2.108741 33 H 2.796540 1.093134 3.465572 4.139320 2.570715 34 H 2.763996 1.090055 2.831467 4.235992 3.112290 35 H 2.163328 4.173771 3.550868 1.090814 2.739575 36 H 2.172414 4.241507 2.706797 1.093046 3.441654 37 H 2.165124 4.702850 4.018020 1.093194 2.718949 38 H 3.220035 2.404579 2.743661 3.774724 3.745171 39 H 3.748195 3.875578 2.128540 3.623739 4.939886 40 H 5.154344 5.089974 3.427464 5.639885 6.465347 41 H 5.621764 5.719646 3.427543 5.384581 7.025901 42 H 5.094096 2.876376 3.923193 6.399898 5.613219 43 H 4.949479 5.453525 7.193322 5.796520 3.499384 44 H 6.491989 4.459096 5.035328 7.285575 6.982859 45 H 6.358059 6.877032 8.610102 6.906332 4.863032 46 H 4.554667 5.167847 6.194167 4.613987 3.703124 47 H 8.300481 8.719304 10.425327 8.649494 6.876042 48 H 7.036411 7.468436 8.560274 6.974936 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638273 6.819227 0.000000 19 C 1.385094 2.783140 7.997605 0.000000 20 C 2.757965 1.391392 8.153406 2.424611 0.000000 21 C 3.749310 4.310688 6.805459 4.513101 4.996259 22 C 6.654347 7.295804 1.373546 8.005637 8.559616 23 C 2.369242 2.387137 8.648403 1.387380 1.386452 24 C 7.910153 7.797606 1.470274 9.262302 9.166512 25 C 4.891062 4.357383 7.234419 5.566045 5.089734 26 C 9.125716 9.157975 2.511752 10.491473 10.523046 27 C 8.103122 7.571863 2.480184 9.406868 8.945047 28 C 10.318581 10.149671 3.780783 11.677301 11.528206 29 C 9.422744 8.738919 3.760231 10.709528 10.101954 30 C 10.458645 9.968724 4.274034 11.783289 11.343952 31 C 11.803162 11.185468 5.703488 13.113492 12.551169 32 H 2.739084 3.840412 4.309393 3.964939 4.806072 33 H 4.138074 4.493650 3.601899 5.471381 5.750680 34 H 2.892994 4.130121 4.760270 4.172764 5.125797 35 H 4.573123 3.844163 4.086316 5.594141 4.999551 36 H 3.385456 2.992912 5.344234 4.165913 3.840257 37 H 4.555322 4.623508 4.298508 5.515389 5.570459 38 H 4.028241 2.921367 4.919089 5.086810 4.241243 39 H 3.350485 1.084195 6.610220 3.867241 2.150577 40 H 2.153236 3.866448 8.647878 1.083359 3.410568 41 H 3.841984 2.166062 8.924245 3.399965 1.084112 42 H 3.673518 4.796418 7.078593 4.364069 5.360493 43 H 7.572302 8.335507 2.219037 8.912434 9.585645 44 H 5.780111 4.911276 7.940758 6.351332 5.550891 45 H 9.253193 9.552983 2.745353 10.620597 10.891499 46 H 7.335045 6.607427 2.664309 8.594656 7.969984 47 H 11.252832 11.181904 4.657736 12.619996 12.558917 48 H 9.759422 8.818153 4.628111 10.992006 10.148709 21 22 23 24 25 21 C 0.000000 22 C 6.867513 0.000000 23 C 5.063305 8.846824 0.000000 24 C 7.786039 2.540563 9.801304 0.000000 25 C 2.087619 7.659422 5.630172 7.912506 0.000000 26 C 8.847646 3.033577 11.104911 1.402817 9.047199 27 C 7.918473 3.774905 9.755223 1.402566 7.686511 28 C 9.873916 4.416550 12.207278 2.425100 9.858148 29 C 9.047788 4.958019 10.988542 2.425083 8.621205 30 C 9.970274 5.223012 12.161125 2.803999 9.669450 31 C 11.190956 6.628981 13.430966 4.233473 10.738311 32 H 4.946813 4.215609 4.831423 5.688059 6.037821 33 H 3.207411 3.818872 6.134439 4.615546 3.868704 34 H 2.649753 4.587636 5.116981 6.016655 4.136121 35 H 6.394344 4.860311 5.746437 4.886336 6.514141 36 H 6.149223 5.780916 4.332965 6.391111 6.576131 37 H 7.005724 4.634504 5.942480 5.357864 7.589635 38 H 3.681412 5.662932 5.141185 5.599654 3.149105 39 H 4.699348 7.278288 3.375277 7.419472 4.306500 40 H 5.019323 8.504639 2.161953 9.976480 6.308730 41 H 5.786028 9.433600 2.144037 9.841821 5.563816 42 H 1.081225 6.933378 5.151041 8.176018 3.147224 43 H 7.604796 1.080540 9.817463 2.949981 8.465623 44 H 3.132855 8.480300 6.223475 8.477153 1.081300 45 H 9.022563 2.738777 11.351468 2.164044 9.449643 46 H 7.295168 4.034304 8.845747 2.145321 6.955659 47 H 10.738669 5.079315 13.199937 3.408909 10.783045 48 H 9.357026 5.899337 11.139329 3.408914 8.699887 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135812 8.077099 7.514724 8.391471 33 H 5.711259 4.899762 6.804212 6.136622 6.993286 34 H 7.054668 6.459508 8.268225 7.765169 8.588271 35 H 6.218219 4.678489 7.157646 5.863355 7.011501 36 H 7.681723 6.358335 8.739050 7.596710 8.708118 37 H 6.509738 5.556588 7.608103 6.806765 7.743824 38 H 6.931568 5.233691 7.778666 6.306037 7.511946 39 H 8.809199 7.014397 9.693005 8.088986 9.378338 40 H 11.146731 10.229911 12.381624 11.560008 12.577648 41 H 11.223114 9.490936 12.155837 10.570237 11.864572 42 H 9.169179 8.471524 10.276780 9.657578 10.504991 43 H 2.928297 4.320991 4.264208 5.322743 5.305433 44 H 9.610220 8.100016 10.308299 8.911108 9.992356 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308657 3.266090 0.000000 34 H 9.947914 2.613177 1.780647 0.000000 35 H 8.253527 3.059570 4.236413 4.734750 0.000000 36 H 9.986886 2.501908 4.709844 4.536118 1.776806 37 H 9.053677 2.480243 4.848701 4.879250 1.774771 38 H 8.676367 4.034271 2.581469 3.457316 3.469742 39 H 10.526380 4.294653 4.527794 4.586463 3.524153 40 H 13.934624 4.494936 6.149071 4.652555 6.469002 41 H 13.009051 5.783256 6.605272 6.127336 5.557040 42 H 11.772467 4.907607 3.594992 2.551401 6.828952 43 H 6.640987 5.149686 4.662028 5.370424 5.916748 44 H 10.962755 6.969925 4.761706 5.188189 7.111026 45 H 4.582913 6.844986 5.921258 7.079250 6.683513 46 H 4.601503 5.562983 4.407040 5.949232 3.821448 47 H 2.673087 8.957343 7.696119 9.110828 8.177083 48 H 2.675442 8.042477 6.624643 8.287358 6.081236 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977021 4.810023 0.000000 39 H 3.128249 4.679206 2.436522 0.000000 40 H 4.977226 6.168497 6.063164 4.950504 0.000000 41 H 4.501195 6.270263 4.793163 2.503316 4.298257 42 H 6.415355 7.181840 4.510655 5.360601 4.650384 43 H 6.817140 5.595817 6.657946 8.339774 9.342873 44 H 7.260024 8.336292 3.674931 4.696775 7.128553 45 H 7.993383 6.720346 7.462427 9.316085 11.186738 46 H 5.525612 4.944557 4.318952 5.993789 9.470387 47 H 9.725520 8.521633 8.810711 10.751655 13.286378 48 H 7.841955 7.221258 6.389096 8.062058 11.900633 41 42 43 44 45 41 H 0.000000 42 H 6.239336 0.000000 43 H 10.478926 7.598386 0.000000 44 H 5.837690 4.163681 9.288346 0.000000 45 H 11.662564 9.220989 2.269546 10.095522 0.000000 46 H 8.469982 7.912958 4.787385 7.344868 4.295206 47 H 13.207952 11.094231 4.716705 11.239982 2.456075 48 H 10.513068 10.057316 6.343993 8.869074 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627393 0.0596697 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379001904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.000001 -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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 -0.000000563 -0.000000524 2 9 -0.000000006 -0.000000797 -0.000000484 3 9 -0.000000152 0.000000131 -0.000000193 4 8 -0.000000131 0.000000341 0.000000010 5 7 -0.000000265 -0.000000673 0.000001081 6 7 0.000000358 0.000000182 -0.000000387 7 7 0.000000375 0.000000425 0.000001015 8 7 0.000000565 -0.000000314 0.000001761 9 7 -0.000000020 0.000001094 0.000000124 10 6 0.000000026 -0.000000183 0.000000035 11 6 -0.000000110 -0.000000068 -0.000000523 12 6 -0.000000023 -0.000000568 0.000000390 13 6 -0.000000224 0.000000051 -0.000000220 14 6 0.000000099 0.000000221 -0.000000963 15 6 0.000000156 -0.000000713 -0.000000435 16 6 0.000000188 -0.000000398 0.000000087 17 6 0.000000131 0.000000444 0.000000218 18 6 -0.000000109 -0.000000088 -0.000000364 19 6 0.000000275 -0.000000341 0.000000028 20 6 -0.000000003 0.000000561 -0.000000074 21 6 -0.000000421 -0.000000510 0.000000976 22 6 0.000000321 -0.000001094 -0.000000649 23 6 -0.000000005 0.000000166 -0.000000271 24 6 0.000000065 0.000000058 -0.000000214 25 6 -0.000001117 -0.000000212 0.000001353 26 6 0.000000006 -0.000000255 -0.000000357 27 6 -0.000000029 0.000000512 -0.000000152 28 6 -0.000000064 0.000000005 -0.000000083 29 6 -0.000000048 0.000000728 0.000000046 30 6 0.000000016 0.000000620 -0.000000205 31 6 -0.000000219 0.000000744 0.000000123 32 1 0.000000153 -0.000000434 -0.000000672 33 1 0.000000050 -0.000000380 0.000000459 34 1 0.000000018 -0.000000848 0.000000246 35 1 0.000000072 0.000000649 -0.000000733 36 1 0.000000121 0.000000437 -0.000000866 37 1 0.000000142 0.000000227 -0.000001213 38 1 -0.000000057 0.000000507 0.000000473 39 1 -0.000000036 0.000000774 0.000000134 40 1 0.000000049 -0.000000676 -0.000000303 41 1 -0.000000125 0.000000885 0.000000013 42 1 -0.000000025 -0.000000992 0.000000899 43 1 0.000000126 -0.000001042 -0.000000623 44 1 -0.000000192 0.000000226 0.000001786 45 1 0.000000111 -0.000000565 -0.000000524 46 1 -0.000000018 0.000000668 -0.000000072 47 1 0.000000094 -0.000000105 -0.000000253 48 1 -0.000000114 0.000001162 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000086 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 20 35 DE= -3.64D-12 DEPred=-1.29D-11 R= 2.82D-01 Trust test= 2.82D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00126 0.00262 0.00309 0.00370 0.00534 Eigenvalues --- 0.00576 0.00962 0.01273 0.01474 0.01498 Eigenvalues --- 0.01796 0.01888 0.01995 0.02047 0.02063 Eigenvalues --- 0.02125 0.02134 0.02161 0.02165 0.02173 Eigenvalues --- 0.02186 0.02201 0.02202 0.02220 0.02233 Eigenvalues --- 0.02242 0.02262 0.02268 0.02280 0.02447 Eigenvalues --- 0.02477 0.02506 0.02721 0.02892 0.03889 Eigenvalues --- 0.04850 0.04893 0.05453 0.05607 0.05629 Eigenvalues --- 0.05702 0.05842 0.06177 0.06396 0.06520 Eigenvalues --- 0.06952 0.08177 0.08292 0.09317 0.12458 Eigenvalues --- 0.14511 0.15193 0.15280 0.15966 0.15991 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16013 Eigenvalues --- 0.16033 0.16097 0.16230 0.16710 0.17725 Eigenvalues --- 0.17939 0.18725 0.20116 0.22023 0.22147 Eigenvalues --- 0.22693 0.22882 0.23266 0.23993 0.24115 Eigenvalues --- 0.24385 0.24644 0.24853 0.24909 0.25054 Eigenvalues --- 0.25089 0.25596 0.25828 0.26410 0.27071 Eigenvalues --- 0.27330 0.28267 0.28765 0.29743 0.30951 Eigenvalues --- 0.31881 0.32877 0.33530 0.34454 0.34465 Eigenvalues --- 0.34505 0.34560 0.34800 0.34958 0.35199 Eigenvalues --- 0.35394 0.35417 0.35462 0.35508 0.35522 Eigenvalues --- 0.35581 0.35676 0.35782 0.35913 0.36038 Eigenvalues --- 0.36345 0.41469 0.41931 0.42382 0.42427 Eigenvalues --- 0.43020 0.44166 0.44850 0.45507 0.46196 Eigenvalues --- 0.46585 0.46803 0.47471 0.47557 0.47617 Eigenvalues --- 0.48450 0.49039 0.49566 0.50356 0.52038 Eigenvalues --- 0.53319 0.54186 0.55539 0.56447 0.61009 Eigenvalues --- 0.63747 0.65653 1.26475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.26207603D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26484044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 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-0.00892 D85 0.00210 -0.00000 0.00000 -0.00001 -0.00001 0.00209 D86 -3.13419 -0.00000 0.00000 0.00000 0.00000 -3.13419 D87 3.13803 -0.00000 0.00000 -0.00001 -0.00001 3.13803 D88 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D89 -3.03677 -0.00000 0.00000 0.00002 0.00002 -3.03675 D90 0.10565 0.00000 0.00000 0.00002 0.00002 0.10567 D91 0.11070 -0.00000 0.00000 0.00002 0.00002 0.11072 D92 -3.03007 0.00000 0.00000 0.00002 0.00002 -3.03005 D93 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D96 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D102 0.01445 0.00000 0.00000 0.00000 0.00000 0.01445 D103 0.00506 0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 -0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.120625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741260 -1.735733 2.573457 2 9 0 -3.567706 -1.080788 1.756230 3 9 0 -7.015177 -1.102644 -1.407303 4 8 0 -0.869546 0.254816 -1.276646 5 7 0 -2.101395 2.039941 0.701036 6 7 0 1.542112 -1.029973 0.243576 7 7 0 -1.792092 2.733214 -0.416317 8 7 0 -3.458153 3.759804 0.705520 9 7 0 8.625525 0.997017 -1.659469 10 6 0 -1.554067 -0.222838 -0.148151 11 6 0 -0.890938 -1.577618 0.259571 12 6 0 -1.412752 0.801639 1.002515 13 6 0 -3.035298 -0.462278 -0.472181 14 6 0 -0.803691 -2.531209 -0.935096 15 6 0 0.471253 -1.400500 0.875061 16 6 0 -3.968249 -0.876537 0.479106 17 6 0 -3.517124 -0.278024 -1.770388 18 6 0 2.642936 -0.980777 1.068928 19 6 0 -5.306173 -1.098189 0.197478 20 6 0 -4.851324 -0.488167 -2.104636 21 6 0 -3.097105 2.664172 1.351986 22 6 0 2.394489 -1.330974 2.373636 23 6 0 -5.726283 -0.895024 -1.109065 24 6 0 3.935797 -0.567074 0.504069 25 6 0 -2.635828 3.752545 -0.368717 26 6 0 5.120704 -0.612735 1.253605 27 6 0 3.993184 -0.111735 -0.821287 28 6 0 6.326430 -0.211341 0.702660 29 6 0 5.194607 0.291334 -1.382611 30 6 0 6.371492 0.245325 -0.622791 31 6 0 7.614115 0.659746 -1.195103 32 1 0 -1.539173 -2.019396 1.023183 33 1 0 -0.350869 1.020541 1.141907 34 1 0 -1.825731 0.413264 1.933554 35 1 0 -0.142111 -2.116946 -1.697050 36 1 0 -1.792078 -2.691368 -1.373490 37 1 0 -0.407302 -3.498363 -0.614842 38 1 0 -1.043316 1.214352 -1.337397 39 1 0 -2.808371 0.031723 -2.530129 40 1 0 -5.993343 -1.417611 0.971710 41 1 0 -5.213298 -0.341976 -3.116022 42 1 0 -3.514900 2.294140 2.278038 43 1 0 3.077210 -1.367832 3.210357 44 1 0 -2.648490 4.514061 -1.136273 45 1 0 5.108011 -0.972603 2.277356 46 1 0 3.076926 -0.078935 -1.400258 47 1 0 7.237933 -0.251510 1.289549 48 1 0 5.229495 0.643880 -2.408085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434411 0.000000 3 F 8.741256 4.679046 0.000000 4 O 4.623881 4.273435 6.295122 0.000000 5 N 5.083538 3.605891 6.202111 2.935192 0.000000 6 N 2.562773 5.329254 8.715382 3.126956 4.786312 7 N 5.943745 4.734911 6.555645 2.780956 1.350842 8 N 7.164160 4.954526 6.384344 4.786942 2.190603 9 N 9.356667 12.831959 15.783020 9.531725 11.032973 10 C 3.868401 2.901291 5.673028 1.403647 2.478075 11 C 2.836042 3.106754 6.364776 2.391284 3.840160 12 C 3.680473 2.958960 6.389107 2.405964 1.448624 13 C 5.015973 2.373148 4.138111 2.419064 2.917141 14 C 3.915303 4.121497 6.391114 2.807655 5.025572 15 C 1.752094 4.146308 7.832275 3.027814 4.299470 16 C 5.225323 1.353957 3.590743 3.736922 3.469905 17 C 6.255217 3.617185 3.612230 2.745427 3.672218 18 C 2.539673 6.249357 9.971245 4.400675 5.636379 19 C 6.528643 2.335011 2.344363 4.866963 4.513538 20 C 7.397159 4.111588 2.355019 4.134265 4.671748 21 C 5.965249 3.795998 6.095397 4.204369 1.343442 22 C 1.713746 5.999297 10.143444 5.147156 5.862904 23 C 7.489784 3.592197 1.339142 4.993808 5.003028 24 C 3.981608 7.624591 11.129421 5.190161 6.578983 25 C 7.083947 5.361427 6.620440 4.022213 2.088780 26 C 4.709848 8.715514 12.433827 6.560328 7.713673 27 C 4.973597 8.046722 11.068394 4.897740 6.640112 28 C 6.084224 9.987987 13.536796 7.477769 8.723332 29 C 6.292200 9.408145 12.289126 6.065188 7.786582 30 C 6.770532 10.305629 13.477217 7.270505 8.761449 31 C 8.196127 11.694997 14.736596 8.493711 9.994570 32 H 2.772037 2.352295 6.060884 3.302977 4.110729 33 H 3.292283 3.891146 7.444420 2.589355 2.073134 34 H 3.408388 2.301763 6.355286 3.353324 2.059409 35 H 4.377545 4.973276 6.953546 2.516179 5.183563 36 H 4.786379 3.942332 5.459483 3.088761 5.175386 37 H 3.819856 4.631933 7.073293 3.839011 5.939216 38 H 5.213683 4.605513 6.405973 0.977035 2.440562 39 H 6.463000 4.493011 4.499416 2.319490 3.869520 40 H 6.929767 2.571504 2.608266 5.839984 5.212982 41 H 8.352813 5.195446 2.597134 4.754750 5.470594 42 H 5.868735 3.415437 6.113250 4.877758 2.132966 43 H 2.449011 6.808215 11.101774 6.192177 6.687866 44 H 8.019503 6.365051 7.119606 4.617956 3.129902 45 H 4.442809 8.692027 12.671436 7.061775 7.970931 46 H 4.898033 7.424168 10.143893 3.962488 5.976629 47 H 6.786612 10.847458 14.530953 8.518975 9.634322 48 H 7.114954 9.884672 12.409025 6.215289 8.084403 6 7 8 9 10 6 N 0.000000 7 N 5.070893 0.000000 8 N 6.939597 2.255696 0.000000 9 N 7.609534 10.634216 12.619090 0.000000 10 C 3.223545 2.977720 4.496191 10.363215 0.000000 11 C 2.493974 4.455579 5.939490 10.043631 1.562500 12 C 3.558372 2.426513 3.608686 10.387075 1.547111 13 C 4.667684 3.429264 4.403608 11.811604 1.535048 14 C 3.024198 5.381470 7.022438 10.093721 2.551651 15 C 1.297229 4.886510 6.488275 8.869278 2.556516 16 C 5.517526 4.309031 4.669809 12.910726 2.578574 17 C 5.497031 3.725158 4.736840 12.209912 2.547212 18 C 1.376749 5.972366 7.734886 6.866381 4.435154 19 C 6.848780 5.234993 5.222392 14.210220 3.868332 20 C 6.832545 4.752538 5.280451 13.565743 3.843193 21 C 6.033043 2.198800 1.322379 12.217541 3.600861 22 C 2.313937 6.467529 7.934233 7.778900 4.814403 23 C 7.394418 5.396468 5.486762 14.486447 4.333887 24 C 2.451910 6.674408 8.569303 5.396371 5.539179 25 C 6.379856 1.324081 1.352869 11.665207 4.125836 26 C 3.741733 7.859438 9.644495 4.833329 6.831509 27 C 2.825747 6.459657 8.534775 4.836368 5.589048 28 C 4.875512 8.708210 10.559738 3.510786 7.926302 29 C 4.210826 7.463945 9.553053 3.513664 6.879889 30 C 5.069505 8.536763 10.523207 2.592375 7.953549 31 C 6.464841 9.663463 11.654092 1.162900 9.269878 32 H 3.328824 4.972267 6.097749 10.936931 2.144730 33 H 2.931721 2.727349 4.165238 9.403399 2.158223 34 H 4.035012 3.302301 3.920739 11.067038 2.193609 35 H 2.790010 5.280793 7.162728 9.304280 2.824952 36 H 4.061030 5.508382 6.979664 11.054972 2.766179 37 H 3.260375 6.386674 7.983234 10.143552 3.501704 38 H 3.771062 1.927692 4.060083 9.676644 1.934087 39 H 5.267575 3.577581 4.978979 11.507555 2.704053 40 H 7.580470 6.066834 5.770934 15.048748 4.731674 41 H 7.576002 5.333840 5.874463 13.979538 4.713006 42 H 6.384523 3.228064 2.150396 12.828733 4.008296 43 H 3.357448 7.326762 8.676279 7.751872 5.834322 44 H 7.085297 2.103133 2.148642 11.821452 4.961084 45 H 4.105506 8.282534 9.911887 5.634794 7.129412 46 H 2.441786 5.708210 7.866224 5.657898 4.799436 47 H 5.843153 9.662294 11.438443 3.490120 8.908820 48 H 4.840442 7.591781 9.740571 3.495447 7.202445 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078122 0.000000 15 C 1.505245 2.900885 3.871850 2.486091 0.000000 16 C 3.163788 3.101741 1.395333 3.840877 4.487816 17 C 3.564622 3.644591 1.396942 3.624538 4.915842 18 C 3.674173 4.430578 5.906454 4.277755 2.220352 19 C 4.441622 4.406377 2.451469 4.858870 5.824874 20 C 4.739307 4.810588 2.442033 4.682433 6.167720 21 C 4.904418 2.535390 3.620234 6.122293 5.429750 22 C 3.914605 4.574177 6.191599 4.755694 2.439139 23 C 5.071456 5.093524 2.798980 5.190307 6.526999 24 C 4.937444 5.543357 7.039902 5.328393 3.582639 25 C 5.643583 3.476210 4.234975 6.569861 6.144494 26 C 6.169193 6.689511 8.337946 6.600713 4.730885 27 C 5.212650 5.777945 7.045873 5.373716 4.116128 28 C 7.358903 7.810953 9.438495 7.674807 5.977201 29 C 6.574466 7.043183 8.314334 6.644291 5.501769 30 C 7.539534 7.971547 9.434568 7.699995 6.305959 31 C 8.913911 9.291609 10.732733 9.006068 7.716908 32 H 1.094751 2.823942 2.626618 2.153542 2.108740 33 H 2.796538 1.093135 3.465573 4.139314 2.570707 34 H 2.763995 1.090055 2.831464 4.235993 3.112279 35 H 2.163327 4.173766 3.550882 1.090814 2.739574 36 H 2.172414 4.241508 2.706806 1.093046 3.441655 37 H 2.165124 4.702848 4.018025 1.093194 2.718951 38 H 3.220035 2.404580 2.743662 3.774718 3.745176 39 H 3.748194 3.875577 2.128540 3.623740 4.939890 40 H 5.154345 5.089974 3.427464 5.639902 6.465340 41 H 5.621765 5.719646 3.427543 5.384591 7.025905 42 H 5.094104 2.876377 3.923209 6.399912 5.613210 43 H 4.949479 5.453524 7.193321 5.796517 3.499384 44 H 6.491989 4.459096 5.035334 7.285573 6.982857 45 H 6.358056 6.877027 8.610102 6.906324 4.863029 46 H 4.554671 5.167779 6.194155 4.614023 3.703126 47 H 8.300480 8.719281 10.425325 8.649497 6.876041 48 H 7.036415 7.468368 8.560263 6.974970 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638262 6.819231 0.000000 19 C 1.385093 2.783140 7.997596 0.000000 20 C 2.757965 1.391392 8.153411 2.424612 0.000000 21 C 3.749324 4.310702 6.805427 4.513117 4.996275 22 C 6.654337 7.295808 1.373546 8.005626 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910142 7.797611 1.470274 9.262294 9.166519 25 C 4.891068 4.357390 7.234398 5.566052 5.089742 26 C 9.125706 9.157982 2.511751 10.491465 10.523053 27 C 8.103108 7.571867 2.480184 9.406860 8.945055 28 C 10.318570 10.149678 3.780782 11.677293 11.528215 29 C 9.422730 8.738924 3.760231 10.709521 10.101964 30 C 10.458632 9.968731 4.274034 11.783282 11.343962 31 C 11.803148 11.185475 5.703488 13.113484 12.551180 32 H 2.739079 3.840404 4.309393 3.964933 4.806064 33 H 4.138073 4.493652 3.601871 5.471380 5.750681 34 H 2.892990 4.130118 4.760243 4.172760 5.125794 35 H 4.573139 3.844180 4.086320 5.594161 4.999573 36 H 3.385476 2.992915 5.344238 4.165937 3.840268 37 H 4.555330 4.623512 4.298520 5.515400 5.570466 38 H 4.028243 2.921369 4.919090 5.086811 4.241245 39 H 3.350485 1.084195 6.610229 3.867241 2.150578 40 H 2.153236 3.866448 8.647866 1.083359 3.410568 41 H 3.841985 2.166063 8.924253 3.399966 1.084112 42 H 3.673537 4.796435 7.078557 4.364090 5.360512 43 H 7.572291 8.335510 2.219036 8.912421 9.585645 44 H 5.780118 4.911283 7.940739 6.351340 5.550900 45 H 9.253184 9.552990 2.745352 10.620587 10.891504 46 H 7.335030 6.607429 2.664310 8.594649 7.969991 47 H 11.252822 11.181913 4.657736 12.619987 12.558926 48 H 9.759407 8.818157 4.628111 10.991999 10.148720 21 22 23 24 25 21 C 0.000000 22 C 6.867500 0.000000 23 C 5.063321 8.846819 0.000000 24 C 7.785989 2.540562 9.801304 0.000000 25 C 2.087618 7.659423 5.630180 7.912466 0.000000 26 C 8.847609 3.033576 11.104910 1.402816 9.047176 27 C 7.918395 3.774904 9.755225 1.402566 7.686436 28 C 9.873865 4.416549 12.207280 2.425100 9.858110 29 C 9.047699 4.958017 10.988545 2.425083 8.621118 30 C 9.970200 5.223011 12.161127 2.803999 9.669383 31 C 11.190872 6.628979 13.430970 4.233473 10.738234 32 H 4.946824 4.215608 4.831416 5.688060 6.037826 33 H 3.207407 3.818871 6.134439 4.615503 3.868703 34 H 2.649754 4.587624 5.116977 6.016618 4.136122 35 H 6.394349 4.860307 5.746460 4.886345 6.514140 36 H 6.149238 5.780914 4.332984 6.391120 6.576131 37 H 7.005732 4.634502 5.942490 5.357885 7.589636 38 H 3.681414 5.662946 5.141186 5.599646 3.149105 39 H 4.699359 7.278298 3.375277 7.419483 4.306506 40 H 5.019338 8.504624 2.161953 9.976468 6.308737 41 H 5.786043 9.433605 2.144037 9.841833 5.563824 42 H 1.081225 6.933359 5.151063 8.175965 3.147224 43 H 7.604785 1.080540 9.817456 2.949980 8.465626 44 H 3.132855 8.480303 6.223484 8.477115 1.081300 45 H 9.022547 2.738777 11.351466 2.164044 9.449644 46 H 7.295076 4.034303 8.845750 2.145321 6.955565 47 H 10.738627 5.079315 13.199938 3.408909 10.783017 48 H 9.356921 5.899335 11.139333 3.408914 8.699777 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810709 6.135815 8.077099 7.514727 8.391473 33 H 5.711233 4.899692 6.804176 6.136550 6.993230 34 H 7.054641 6.459454 8.268190 7.765112 8.588222 35 H 6.218219 4.678515 7.157651 5.863382 7.011518 36 H 7.681725 6.358356 8.739056 7.596734 8.708133 37 H 6.509746 5.556631 7.608119 6.806810 7.743856 38 H 6.931571 5.233661 7.778663 6.306004 7.511927 39 H 8.809212 7.014406 9.693019 8.088996 9.378350 40 H 11.146718 10.229901 12.381611 11.559997 12.577636 41 H 11.223126 9.490951 12.155852 10.570255 11.864590 42 H 9.169135 8.471445 10.276723 9.657489 10.504912 43 H 2.928297 4.320988 4.264206 5.322740 5.305430 44 H 9.610199 8.099941 10.308263 8.911019 9.992289 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308596 3.266096 0.000000 34 H 9.947861 2.613183 1.780647 0.000000 35 H 8.253546 3.059570 4.236401 4.734747 0.000000 36 H 9.986904 2.501909 4.709839 4.536123 1.776806 37 H 9.053712 2.480242 4.848695 4.879250 1.774771 38 H 8.676344 4.034271 2.581472 3.457316 3.469736 39 H 10.526392 4.294645 4.527795 4.586461 3.524165 40 H 13.934612 4.494932 6.149070 4.652552 6.469023 41 H 13.009071 5.783247 6.605273 6.127334 5.557062 42 H 11.772380 4.907622 3.594987 2.551403 6.828961 43 H 6.640984 5.149685 4.662031 5.370415 5.916743 44 H 10.962676 6.969928 4.761706 5.188189 7.111024 45 H 4.582913 6.844982 5.921253 7.079237 6.683502 46 H 4.601503 5.562987 4.406953 5.949169 3.821488 47 H 2.673087 8.957342 7.696092 9.110800 8.177083 48 H 2.675442 8.042481 6.624559 8.287292 6.081273 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977009 4.810019 0.000000 39 H 3.128241 4.679205 2.436523 0.000000 40 H 4.977253 6.168510 6.063166 4.950504 0.000000 41 H 4.501201 6.270270 4.793164 2.503317 4.298257 42 H 6.415377 7.181852 4.510659 5.360614 4.650406 43 H 6.817137 5.595813 6.657963 8.339784 9.342855 44 H 7.260022 8.336291 3.674930 4.696781 7.128560 45 H 7.993375 6.720338 7.462441 9.316098 11.186724 46 H 5.525642 4.944614 4.318904 5.993795 9.470378 47 H 9.725522 8.521642 8.810714 10.751670 13.286364 48 H 7.841986 7.221314 6.389050 8.062067 11.900623 41 42 43 44 45 41 H 0.000000 42 H 6.239355 0.000000 43 H 10.478930 7.598366 0.000000 44 H 5.837700 4.163680 9.288352 0.000000 45 H 11.662574 9.220965 2.269548 10.095526 0.000000 46 H 8.469997 7.912870 4.787382 7.344773 4.295206 47 H 13.207968 11.094181 4.716704 11.239957 2.456076 48 H 10.513088 10.057213 6.343989 8.868959 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627396 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0386158725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2494 1020. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3246. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000297 -0.000001320 -0.000000644 2 9 0.000000173 -0.000000866 -0.000000064 3 9 0.000000189 0.000000192 -0.000000135 4 8 -0.000000012 0.000000431 0.000000218 5 7 0.000000047 -0.000000280 0.000000844 6 7 -0.000000072 -0.000000184 -0.000000444 7 7 -0.000000587 -0.000000307 0.000000878 8 7 -0.000000746 -0.000000764 0.000001233 9 7 -0.000000120 0.000001015 0.000000157 10 6 0.000000007 0.000000082 -0.000000022 11 6 0.000000145 -0.000000167 -0.000000497 12 6 0.000000008 -0.000000375 0.000000383 13 6 0.000000192 0.000000017 0.000000063 14 6 0.000000120 0.000000348 -0.000000821 15 6 0.000000061 0.000000049 -0.000000543 16 6 -0.000000141 -0.000000372 -0.000000374 17 6 -0.000000189 0.000000474 -0.000000121 18 6 0.000000167 -0.000000467 -0.000000461 19 6 -0.000000062 -0.000000338 -0.000000395 20 6 -0.000000081 0.000000502 0.000000081 21 6 0.000000087 -0.000000562 0.000001244 22 6 -0.000000027 -0.000000427 -0.000000403 23 6 -0.000000015 0.000000081 -0.000000037 24 6 0.000000020 -0.000000010 -0.000000323 25 6 0.000000491 0.000000428 0.000001847 26 6 0.000000110 -0.000000184 -0.000000314 27 6 -0.000000020 0.000000489 -0.000000127 28 6 0.000000092 0.000000089 -0.000000268 29 6 -0.000000076 0.000000777 -0.000000043 30 6 -0.000000034 0.000000515 0.000000017 31 6 -0.000000051 0.000000834 0.000000057 32 1 0.000000120 -0.000000473 -0.000000655 33 1 -0.000000059 -0.000000475 0.000000403 34 1 0.000000037 -0.000000791 0.000000238 35 1 0.000000044 0.000000600 -0.000000744 36 1 0.000000067 0.000000414 -0.000000912 37 1 0.000000151 0.000000196 -0.000001244 38 1 -0.000000132 0.000000450 0.000000528 39 1 -0.000000079 0.000000800 0.000000121 40 1 0.000000137 -0.000000651 -0.000000331 41 1 -0.000000052 0.000000882 0.000000084 42 1 -0.000000044 -0.000001041 0.000000991 43 1 0.000000156 -0.000001006 -0.000000519 44 1 -0.000000293 0.000000305 0.000001740 45 1 0.000000115 -0.000000576 -0.000000445 46 1 -0.000000049 0.000000654 -0.000000092 47 1 0.000000012 -0.000000117 -0.000000278 48 1 -0.000000102 0.000001129 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001847 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000069 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 36 DE= 5.00D-12 DEPred=-2.12D-11 R=-2.36D-01 Trust test=-2.36D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00120 0.00228 0.00302 0.00355 0.00530 Eigenvalues --- 0.00587 0.00962 0.01288 0.01480 0.01486 Eigenvalues --- 0.01794 0.01904 0.01999 0.02048 0.02063 Eigenvalues --- 0.02126 0.02132 0.02162 0.02167 0.02173 Eigenvalues --- 0.02188 0.02201 0.02204 0.02223 0.02234 Eigenvalues --- 0.02243 0.02262 0.02268 0.02280 0.02462 Eigenvalues --- 0.02495 0.02508 0.02746 0.02896 0.03889 Eigenvalues --- 0.04873 0.04896 0.05467 0.05611 0.05636 Eigenvalues --- 0.05699 0.05828 0.06158 0.06357 0.06518 Eigenvalues --- 0.06959 0.08159 0.08297 0.09280 0.12467 Eigenvalues --- 0.14410 0.15103 0.15273 0.15967 0.15992 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16093 0.16208 0.16697 0.17685 Eigenvalues --- 0.17971 0.18777 0.19846 0.22034 0.22092 Eigenvalues --- 0.22696 0.22835 0.23258 0.23997 0.24112 Eigenvalues --- 0.24377 0.24634 0.24838 0.24887 0.25058 Eigenvalues --- 0.25076 0.25639 0.25827 0.26402 0.27046 Eigenvalues --- 0.27292 0.28250 0.28735 0.29725 0.30906 Eigenvalues --- 0.31908 0.32900 0.33500 0.34453 0.34476 Eigenvalues --- 0.34495 0.34537 0.34798 0.34933 0.35181 Eigenvalues --- 0.35395 0.35416 0.35460 0.35509 0.35516 Eigenvalues --- 0.35577 0.35666 0.35798 0.35907 0.36027 Eigenvalues --- 0.36313 0.41371 0.41927 0.42332 0.42419 Eigenvalues --- 0.42996 0.44053 0.44790 0.45506 0.46215 Eigenvalues --- 0.46469 0.46659 0.47463 0.47549 0.47604 Eigenvalues --- 0.48462 0.48964 0.49403 0.50296 0.52074 Eigenvalues --- 0.53349 0.53991 0.55458 0.56472 0.60707 Eigenvalues --- 0.63783 0.65651 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.23850557D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19995921D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 -0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05990 R24 2.63680 0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 -0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02875 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10984 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 -0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06971 -0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 -0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 0.00000 0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 -0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07318 -0.00000 0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A73 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00645 0.00000 0.00000 0.00001 0.00001 0.00646 D2 3.12352 0.00000 0.00000 0.00001 0.00001 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00001 -0.00001 -0.00457 D4 3.13224 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 -0.00000 0.00000 -0.00001 -0.00001 -2.78681 D6 -0.70751 0.00000 0.00000 -0.00001 -0.00001 -0.70752 D7 1.41694 0.00000 0.00000 -0.00001 -0.00001 1.41693 D8 3.10924 0.00000 0.00000 -0.00001 -0.00001 3.10923 D9 0.00073 0.00000 0.00000 0.00001 0.00001 0.00074 D10 -0.99324 -0.00000 0.00000 -0.00000 -0.00000 -0.99325 D11 1.09057 -0.00000 0.00000 -0.00001 -0.00001 1.09056 D12 -3.13076 0.00000 0.00000 -0.00001 -0.00001 -3.13077 D13 2.10734 -0.00000 0.00000 -0.00002 -0.00002 2.10731 D14 -2.09204 -0.00000 0.00000 -0.00003 -0.00003 -2.09206 D15 -0.03018 -0.00000 0.00000 -0.00002 -0.00002 -0.03020 D16 -0.00591 0.00000 0.00000 -0.00000 -0.00000 -0.00591 D17 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D18 -3.10990 0.00000 0.00000 0.00002 0.00002 -3.10988 D19 0.03819 -0.00000 0.00000 0.00001 0.00001 0.03821 D20 -0.00641 -0.00000 0.00000 -0.00001 -0.00001 -0.00641 D21 -3.12213 -0.00000 0.00000 -0.00000 -0.00000 -3.12214 D22 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D23 -3.13358 -0.00000 0.00000 -0.00000 -0.00000 -3.13358 D24 0.00470 -0.00000 0.00000 -0.00001 -0.00001 0.00468 D25 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 0.00813 -0.00000 0.00000 -0.00001 -0.00001 0.00812 D27 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D28 -0.00811 0.00000 0.00000 0.00001 0.00001 -0.00810 D29 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D30 -0.90412 -0.00000 0.00000 -0.00001 -0.00001 -0.90414 D31 1.26066 -0.00000 0.00000 -0.00002 -0.00002 1.26064 D32 -2.97321 -0.00000 0.00000 -0.00001 -0.00001 -2.97322 D33 -2.97437 -0.00000 0.00000 -0.00001 -0.00001 -2.97438 D34 -0.80959 -0.00000 0.00000 -0.00001 -0.00001 -0.80960 D35 1.23974 -0.00000 0.00000 -0.00001 -0.00001 1.23973 D36 1.19205 -0.00000 0.00000 -0.00001 -0.00001 1.19203 D37 -2.92636 -0.00000 0.00000 -0.00001 -0.00001 -2.92637 D38 -0.87704 -0.00000 0.00000 -0.00001 -0.00001 -0.87705 D39 1.16463 0.00000 0.00000 0.00001 0.00001 1.16464 D40 -0.91979 -0.00000 0.00000 0.00001 0.00001 -0.91978 D41 -3.01955 -0.00000 0.00000 0.00001 0.00001 -3.01954 D42 -3.06798 0.00000 0.00000 0.00001 0.00001 -3.06797 D43 1.13079 0.00000 0.00000 0.00001 0.00001 1.13080 D44 -0.96897 0.00000 0.00000 0.00001 0.00001 -0.96896 D45 -0.96339 0.00000 0.00000 0.00001 0.00001 -0.96338 D46 -3.04780 -0.00000 0.00000 0.00001 0.00001 -3.04779 D47 1.13562 -0.00000 0.00000 0.00001 0.00001 1.13563 D48 -3.08662 -0.00000 0.00000 0.00000 0.00000 -3.08662 D49 0.06278 0.00000 0.00000 0.00001 0.00001 0.06279 D50 1.13724 -0.00000 0.00000 0.00000 0.00000 1.13725 D51 -1.99654 -0.00000 0.00000 0.00001 0.00001 -1.99653 D52 -0.97493 -0.00000 0.00000 0.00000 0.00000 -0.97492 D53 2.17448 -0.00000 0.00000 0.00000 0.00000 2.17448 D54 1.12486 0.00000 0.00000 -0.00000 -0.00000 1.12486 D55 -0.97669 0.00000 0.00000 -0.00000 -0.00000 -0.97670 D56 -3.06751 0.00000 0.00000 -0.00000 -0.00000 -3.06751 D57 -1.06891 -0.00000 0.00000 -0.00000 -0.00000 -1.06891 D58 3.11272 -0.00000 0.00000 -0.00000 -0.00000 3.11272 D59 1.02190 -0.00000 0.00000 -0.00000 -0.00000 1.02190 D60 -3.11860 -0.00000 0.00000 -0.00000 -0.00000 -3.11860 D61 1.06304 -0.00000 0.00000 -0.00000 -0.00000 1.06303 D62 -1.02778 -0.00000 0.00000 -0.00000 -0.00000 -1.02778 D63 1.93913 0.00000 0.00000 -0.00002 -0.00002 1.93911 D64 -1.23010 -0.00000 0.00000 -0.00002 -0.00002 -1.23012 D65 -2.16768 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0.00000 -0.00000 -0.00000 3.13193 D84 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D85 0.00209 0.00000 0.00000 0.00001 0.00001 0.00210 D86 -3.13419 0.00000 0.00000 -0.00001 -0.00001 -3.13419 D87 3.13803 0.00000 0.00000 0.00001 0.00001 3.13803 D88 0.00174 -0.00000 0.00000 -0.00001 -0.00001 0.00174 D89 -3.03675 -0.00000 0.00000 -0.00005 -0.00005 -3.03680 D90 0.10567 -0.00000 0.00000 -0.00005 -0.00005 0.10561 D91 0.11072 -0.00000 0.00000 -0.00005 -0.00005 0.11067 D92 -3.03005 -0.00000 0.00000 -0.00005 -0.00005 -3.03010 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D95 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D97 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D100 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 -0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00001 -0.00001 0.01444 D103 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00001 -0.00001 -3.12797 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13658 D106 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00423 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13934 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 -0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.025935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741266 -1.735699 2.573464 2 9 0 -3.567721 -1.080800 1.756216 3 9 0 -7.015154 -1.102656 -1.407359 4 8 0 -0.869536 0.254856 -1.276615 5 7 0 -2.101425 2.039942 0.701079 6 7 0 1.542121 -1.029969 0.243574 7 7 0 -1.792122 2.733235 -0.416262 8 7 0 -3.458225 3.759771 0.705562 9 7 0 8.625547 0.996933 -1.659513 10 6 0 -1.554067 -0.222818 -0.148134 11 6 0 -0.890932 -1.577600 0.259576 12 6 0 -1.412768 0.801644 1.002546 13 6 0 -3.035291 -0.462265 -0.472184 14 6 0 -0.803683 -2.531182 -0.935098 15 6 0 0.471259 -1.400483 0.875064 16 6 0 -3.968251 -0.876540 0.479088 17 6 0 -3.517103 -0.278003 -1.770395 18 6 0 2.642944 -0.980763 1.068926 19 6 0 -5.306169 -1.098201 0.197442 20 6 0 -4.851298 -0.488154 -2.104660 21 6 0 -3.097160 2.664139 1.352021 22 6 0 2.394494 -1.330937 2.373640 23 6 0 -5.726266 -0.895027 -1.109103 24 6 0 3.935808 -0.567075 0.504061 25 6 0 -2.635877 3.752549 -0.368658 26 6 0 5.120704 -0.612670 1.253617 27 6 0 3.993208 -0.111822 -0.821323 28 6 0 6.326433 -0.211296 0.702663 29 6 0 5.194633 0.291227 -1.382657 30 6 0 6.371508 0.245282 -0.622817 31 6 0 7.614134 0.659680 -1.195139 32 1 0 -1.539166 -2.019385 1.023185 33 1 0 -0.350888 1.020557 1.141944 34 1 0 -1.825744 0.413255 1.933579 35 1 0 -0.142108 -2.116911 -1.697052 36 1 0 -1.792071 -2.691344 -1.373490 37 1 0 -0.407288 -3.498335 -0.614851 38 1 0 -1.043320 1.214390 -1.337359 39 1 0 -2.808346 0.031757 -2.530126 40 1 0 -5.993346 -1.417636 0.971662 41 1 0 -5.213261 -0.341956 -3.116049 42 1 0 -3.514961 2.294084 2.278060 43 1 0 3.077213 -1.367788 3.210362 44 1 0 -2.648544 4.514075 -1.136204 45 1 0 5.108001 -0.972465 2.277393 46 1 0 3.076957 -0.079072 -1.400310 47 1 0 7.237928 -0.251412 1.289569 48 1 0 5.229531 0.643704 -2.408154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434429 0.000000 3 F 8.741267 4.679046 0.000000 4 O 4.623863 4.273435 6.295121 0.000000 5 N 5.083520 3.605879 6.202110 2.935192 0.000000 6 N 2.562774 5.329273 8.715378 3.126954 4.786344 7 N 5.943727 4.734899 6.555638 2.780959 1.350842 8 N 7.164145 4.954492 6.384307 4.786937 2.190603 9 N 9.356668 12.831989 15.783009 9.531730 11.033049 10 C 3.868392 2.901290 5.673027 1.403647 2.478073 11 C 2.836044 3.106757 6.364773 2.391284 3.840159 12 C 3.680456 2.958959 6.389111 2.405962 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917137 14 C 3.915312 4.121490 6.391094 2.807664 5.025572 15 C 1.752095 4.146323 7.832275 3.027805 4.299476 16 C 5.225334 1.353958 3.590742 3.736922 3.469897 17 C 6.255214 3.617185 3.612230 2.745427 3.672220 18 C 2.539673 6.249379 9.971244 4.400663 5.636400 19 C 6.528657 2.335011 2.344363 4.866963 4.513532 20 C 7.397160 4.111588 2.355019 4.134265 4.671749 21 C 5.965235 3.795968 6.095375 4.204365 1.343442 22 C 1.713746 5.999316 10.143448 5.147135 5.862897 23 C 7.489793 3.592197 1.339141 4.993808 5.003027 24 C 3.981609 7.624615 11.129418 5.190155 6.579022 25 C 7.083929 5.361407 6.620422 4.022214 2.088780 26 C 4.709848 8.715532 12.433822 6.560309 7.713676 27 C 4.973598 8.046756 11.068388 4.897757 6.640207 28 C 6.084225 9.988008 13.536789 7.477755 8.723352 29 C 6.292201 9.408179 12.289118 6.065205 7.786682 30 C 6.770533 10.305657 13.477209 7.270506 8.761512 31 C 8.196129 11.695027 14.736585 8.493714 9.994641 32 H 2.772041 2.352299 6.060889 3.302978 4.110720 33 H 3.292263 3.891150 7.444422 2.589348 2.073134 34 H 3.408372 2.301769 6.355299 3.353323 2.059409 35 H 4.377554 4.973269 6.953517 2.516187 5.183568 36 H 4.786387 3.942315 5.459458 3.088778 5.175384 37 H 3.819871 4.631930 7.073277 3.839017 5.939215 38 H 5.213666 4.605508 6.405967 0.977034 2.440564 39 H 6.462992 4.493012 4.499415 2.319492 3.869525 40 H 6.929786 2.571505 2.608265 5.839984 5.212975 41 H 8.352813 5.195446 2.597134 4.754750 5.470597 42 H 5.868721 3.415399 6.113224 4.877749 2.132965 43 H 2.449009 6.808234 11.101780 6.192154 6.687855 44 H 8.019484 6.365030 7.119584 4.617957 3.129902 45 H 4.442809 8.692038 12.671434 7.061745 7.970896 46 H 4.898035 7.424208 10.143889 3.962527 5.976763 47 H 6.786612 10.847474 14.530945 8.518954 9.634320 48 H 7.114956 9.884712 12.409016 6.215320 8.084536 6 7 8 9 10 6 N 0.000000 7 N 5.070923 0.000000 8 N 6.939633 2.255696 0.000000 9 N 7.609533 10.634296 12.619207 0.000000 10 C 3.223554 2.977719 4.496180 10.363232 0.000000 11 C 2.493973 4.455580 5.939480 10.043629 1.562501 12 C 3.558400 2.426513 3.608685 10.387129 1.547112 13 C 4.667687 3.429258 4.403583 11.811611 1.535047 14 C 3.024186 5.381476 7.022424 10.093698 2.551652 15 C 1.297229 4.886516 6.488281 8.869277 2.556516 16 C 5.517536 4.309021 4.669775 12.910741 2.578574 17 C 5.497024 3.725156 4.736818 12.209902 2.547212 18 C 1.376750 5.972385 7.734919 6.866381 4.435157 19 C 6.848785 5.234984 5.222353 14.210228 3.868332 20 C 6.832537 4.752535 5.280423 13.565728 3.843193 21 C 6.033077 2.198800 1.322379 12.217642 3.600851 22 C 2.313937 6.467519 7.934237 7.778902 4.814395 23 C 7.394416 5.396462 5.486726 14.486441 4.333887 24 C 2.451910 6.674445 8.569360 5.396371 5.539187 25 C 6.379889 1.324081 1.352869 11.665308 4.125833 26 C 3.741736 7.859437 9.644513 4.833329 6.831505 27 C 2.825744 6.459758 8.534897 4.836368 5.589075 28 C 4.875514 8.708226 10.559779 3.510785 7.926302 29 C 4.210824 7.464052 9.553189 3.513664 6.879915 30 C 5.069505 8.536828 10.523301 2.592375 7.953563 31 C 6.464840 9.663537 11.654200 1.162900 9.269894 32 H 3.328823 4.972262 6.097731 10.936929 2.144729 33 H 2.931758 2.727348 4.165245 9.403462 2.158222 34 H 4.035037 3.302301 3.920739 11.067090 2.193611 35 H 2.790000 5.280803 7.162721 9.304257 2.824953 36 H 4.061021 5.508388 6.979643 11.054951 2.766182 37 H 3.260356 6.386679 7.983221 10.143513 3.501705 38 H 3.771075 1.927697 4.060081 9.676675 1.934086 39 H 5.267564 3.577585 4.978966 11.507538 2.704054 40 H 7.580478 6.066823 5.770892 15.048762 4.731674 41 H 7.575989 5.333839 5.874438 13.979511 4.713005 42 H 6.384554 3.228064 2.150397 12.828835 4.008282 43 H 3.357448 7.326746 8.676280 7.751877 5.834312 44 H 7.085329 2.103133 2.148642 11.821559 4.961081 45 H 4.105512 8.282493 9.911859 5.634793 7.129397 46 H 2.441779 5.708358 7.866385 5.657899 4.799478 47 H 5.843156 9.662286 11.438459 3.490119 8.908814 48 H 4.840438 7.591929 9.740750 3.495448 7.202482 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525415 2.530786 0.000000 14 C 1.531070 3.902970 3.078113 0.000000 15 C 1.505245 2.900892 3.871851 2.486090 0.000000 16 C 3.163789 3.101742 1.395333 3.840865 4.487824 17 C 3.564619 3.644595 1.396942 3.624525 4.915837 18 C 3.674173 4.430596 5.906456 4.277751 2.220352 19 C 4.441622 4.406379 2.451469 4.858854 5.824880 20 C 4.739304 4.810592 2.442033 4.682416 6.167715 21 C 4.904409 2.535389 3.620214 6.122280 5.429757 22 C 3.914605 4.574171 6.191597 4.755699 2.439139 23 C 5.071454 5.093528 2.798981 5.190289 6.527000 24 C 4.937444 5.543387 7.039905 5.328383 3.582640 25 C 5.643581 3.476210 4.234963 6.569860 6.144500 26 C 6.169196 6.689513 8.337942 6.600722 4.730887 27 C 5.212646 5.778018 7.045886 5.373678 4.116126 28 C 7.358905 7.810968 9.438493 7.674809 5.977202 29 C 6.574462 7.043257 8.314347 6.644253 5.501767 30 C 7.539533 7.971593 9.434574 7.699976 6.305959 31 C 8.913909 9.291659 10.732739 9.006046 7.716908 32 H 1.094751 2.823935 2.626622 2.153542 2.108741 33 H 2.796541 1.093134 3.465572 4.139320 2.570716 34 H 2.763994 1.090055 2.831472 4.235991 3.112286 35 H 2.163328 4.173772 3.550868 1.090814 2.739574 36 H 2.172414 4.241507 2.706796 1.093046 3.441654 37 H 2.165123 4.702849 4.018019 1.093194 2.718948 38 H 3.220037 2.404581 2.743657 3.774725 3.745174 39 H 3.748191 3.875582 2.128541 3.623733 4.939882 40 H 5.154346 5.089976 3.427464 5.639886 6.465350 41 H 5.621761 5.719650 3.427543 5.384574 7.025897 42 H 5.094089 2.876374 3.923185 6.399890 5.613214 43 H 4.949478 5.453514 7.193318 5.796523 3.499383 44 H 6.491988 4.459096 5.035321 7.285575 6.982862 45 H 6.358064 6.877000 8.610092 6.906353 4.863034 46 H 4.554663 5.167882 6.194178 4.613961 3.703122 47 H 8.300483 8.719280 10.425318 8.649509 6.876044 48 H 7.036409 7.468464 8.560282 6.974917 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638273 6.819223 0.000000 19 C 1.385093 2.783140 7.997605 0.000000 20 C 2.757965 1.391392 8.153403 2.424611 0.000000 21 C 3.749296 4.310688 6.805458 4.513089 4.996258 22 C 6.654346 7.295799 1.373546 8.005636 8.559612 23 C 2.369243 2.387137 8.648401 1.387380 1.386452 24 C 7.910154 7.797602 1.470274 9.262302 9.166508 25 C 4.891049 4.357382 7.234422 5.566031 5.089731 26 C 9.125713 9.157968 2.511752 10.491470 10.523039 27 C 8.103128 7.571864 2.480184 9.406872 8.945047 28 C 10.318578 10.149664 3.780783 11.677298 11.528200 29 C 9.422750 8.738920 3.760231 10.709532 10.101953 30 C 10.458646 9.968721 4.274034 11.783289 11.343948 31 C 11.803163 11.185465 5.703488 13.113492 12.551165 32 H 2.739085 3.840409 4.309394 3.964939 4.806069 33 H 4.138075 4.493650 3.601895 5.471383 5.750681 34 H 2.893000 4.130128 4.760262 4.172772 5.125806 35 H 4.573125 3.844159 4.086317 5.594140 4.999546 36 H 3.385457 2.992906 5.344234 4.165912 3.840251 37 H 4.555323 4.623502 4.298510 5.515388 5.570453 38 H 4.028237 2.921363 4.919091 5.086804 4.241238 39 H 3.350485 1.084195 6.610214 3.867241 2.150577 40 H 2.153236 3.866448 8.647880 1.083359 3.410567 41 H 3.841984 2.166062 8.924240 3.399966 1.084112 42 H 3.673504 4.796418 7.078589 4.364057 5.360493 43 H 7.572301 8.335501 2.219037 8.912433 9.585640 44 H 5.780098 4.911273 7.940762 6.351317 5.550886 45 H 9.253186 9.552973 2.745354 10.620591 10.891491 46 H 7.335056 6.607433 2.664309 8.594664 7.969986 47 H 11.252826 11.181895 4.657737 12.619991 12.558910 48 H 9.759431 8.818157 4.628111 10.992013 10.148710 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063299 8.846822 0.000000 24 C 7.786041 2.540563 9.801302 0.000000 25 C 2.087619 7.659417 5.630163 7.912512 0.000000 26 C 8.847625 3.033576 11.104906 1.402817 9.047181 27 C 7.918504 3.774906 9.755224 1.402567 7.686550 28 C 9.873901 4.416549 12.207274 2.425101 9.858134 29 C 9.047819 4.958020 10.988542 2.425083 8.621244 30 C 9.970282 5.223013 12.161123 2.803999 9.669463 31 C 11.190966 6.628981 13.430964 4.233473 10.738326 32 H 4.946805 4.215610 4.831422 5.688060 6.037817 33 H 3.207415 3.818864 6.134441 4.615542 3.868705 34 H 2.649753 4.587621 5.116990 6.016648 4.136121 35 H 6.394343 4.860312 5.746434 4.886337 6.514145 36 H 6.149217 5.780918 4.332961 6.391111 6.576128 37 H 7.005718 4.634509 5.942476 5.357866 7.589634 38 H 3.681413 5.662930 5.141180 5.599657 3.149107 39 H 4.699352 7.278282 3.375277 7.419467 4.306505 40 H 5.019308 8.504641 2.161952 9.976482 6.308714 41 H 5.786030 9.433595 2.144037 9.841816 5.563816 42 H 1.081225 6.933366 5.151037 8.176017 3.147224 43 H 7.604785 1.080540 9.817460 2.949982 8.465615 44 H 3.132855 8.480295 6.223464 8.477160 1.081300 45 H 9.022521 2.738774 11.351462 2.164044 9.449603 46 H 7.295222 4.034305 8.845752 2.145320 6.955725 47 H 10.738640 5.079315 13.199931 3.408909 10.783017 48 H 9.357075 5.899338 11.139332 3.408915 8.699949 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413138 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454569 1.429475 32 H 6.810714 6.135810 8.077102 7.514723 8.391472 33 H 5.711237 4.899783 6.804194 6.136639 6.993285 34 H 7.054645 6.459520 8.268205 7.765180 8.588266 35 H 6.218230 4.678474 7.157655 5.863342 7.011500 36 H 7.681734 6.358323 8.739059 7.596699 8.708116 37 H 6.509757 5.556570 7.608119 6.806749 7.743824 38 H 6.931559 5.233712 7.778659 6.306056 7.511951 39 H 8.809190 7.014396 9.692997 8.088985 9.378333 40 H 11.146730 10.229917 12.381622 11.560013 12.577649 41 H 11.223106 9.490933 12.155829 10.570233 11.864566 42 H 9.169156 8.471550 10.276762 9.657604 10.504996 43 H 2.928295 4.320993 4.264207 5.322746 5.305434 44 H 9.610202 8.100058 10.308287 8.911151 9.992371 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308656 3.266092 0.000000 34 H 9.947910 2.613175 1.780647 0.000000 35 H 8.253525 3.059570 4.236412 4.734749 0.000000 36 H 9.986884 2.501907 4.709843 4.536119 1.776806 37 H 9.053675 2.480242 4.848700 4.879247 1.774771 38 H 8.676373 4.034270 2.581468 3.457318 3.469745 39 H 10.526375 4.294650 4.527794 4.586470 3.524146 40 H 13.934625 4.494939 6.149074 4.652563 6.469003 41 H 13.009045 5.783252 6.605272 6.127345 5.557033 42 H 11.772474 4.907595 3.594995 2.551399 6.828948 43 H 6.640988 5.149687 4.662019 5.370407 5.916749 44 H 10.962773 6.969920 4.761707 5.188189 7.111030 45 H 4.582912 6.844992 5.921221 7.079213 6.683533 46 H 4.601503 5.562979 4.407081 5.949259 3.821417 47 H 2.673087 8.957347 7.696091 9.110801 8.177097 48 H 2.675443 8.042474 6.624673 8.287380 6.081215 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977021 4.810025 0.000000 39 H 3.128242 4.679199 2.436520 0.000000 40 H 4.977227 6.168499 6.063160 4.950504 0.000000 41 H 4.501187 6.270255 4.793158 2.503315 4.298256 42 H 6.415346 7.181830 4.510655 5.360604 4.650369 43 H 6.817142 5.595823 6.657943 8.339767 9.342874 44 H 7.260022 8.336292 3.674932 4.696779 7.128535 45 H 7.993402 6.720380 7.462407 9.316074 11.186734 46 H 5.525587 4.944519 4.318992 5.993793 9.470396 47 H 9.725534 8.521658 8.810697 10.751644 13.286374 48 H 7.841936 7.221230 6.389127 8.062060 11.900641 41 42 43 44 45 41 H 0.000000 42 H 6.239339 0.000000 43 H 10.478920 7.598371 0.000000 44 H 5.837688 4.163681 9.288339 0.000000 45 H 11.662556 9.220944 2.269540 10.095482 0.000000 46 H 8.469982 7.913005 4.787388 7.344938 4.295206 47 H 13.207944 11.094200 4.716703 11.239954 2.456075 48 H 10.513066 10.057360 6.343997 8.869142 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740796 0.0627392 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382265404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2265. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2230 2074. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3314 2886. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 -0.000000154 -0.000000402 -0.000000851 2 9 0.000000068 -0.000000785 -0.000000354 3 9 -0.000000276 0.000000119 -0.000000231 4 8 -0.000000092 0.000000278 -0.000000028 5 7 -0.000000754 -0.000000402 0.000000805 6 7 -0.000000025 0.000000049 -0.000000012 7 7 0.000000538 0.000000558 0.000001418 8 7 0.000000651 -0.000000014 0.000001824 9 7 -0.000000349 0.000000967 0.000000261 10 6 0.000000236 -0.000000212 0.000000333 11 6 0.000000141 -0.000000039 -0.000000544 12 6 0.000000113 -0.000000447 0.000000075 13 6 -0.000000252 0.000000028 -0.000000402 14 6 0.000000023 0.000000126 -0.000001006 15 6 0.000000219 -0.000000498 -0.000000453 16 6 0.000000214 -0.000000459 0.000000205 17 6 0.000000038 0.000000550 0.000000108 18 6 -0.000000101 0.000000051 -0.000000324 19 6 -0.000000141 -0.000000320 -0.000000326 20 6 -0.000000288 0.000000456 0.000000028 21 6 0.000000083 -0.000000906 0.000000880 22 6 0.000000373 -0.000001207 -0.000000537 23 6 0.000000499 0.000000232 -0.000000147 24 6 0.000000141 -0.000000034 -0.000000290 25 6 -0.000001166 -0.000000684 0.000001124 26 6 0.000000262 -0.000000084 -0.000000512 27 6 -0.000000067 0.000000529 -0.000000213 28 6 -0.000000354 -0.000000055 -0.000000244 29 6 0.000000115 0.000000721 0.000000269 30 6 -0.000000037 0.000000567 -0.000000167 31 6 0.000000194 0.000000933 -0.000000071 32 1 0.000000175 -0.000000507 -0.000000609 33 1 -0.000000020 -0.000000356 0.000000507 34 1 -0.000000104 -0.000000905 0.000000266 35 1 0.000000061 0.000000665 -0.000000725 36 1 0.000000091 0.000000393 -0.000000935 37 1 0.000000144 0.000000194 -0.000001279 38 1 0.000000011 0.000000565 0.000000515 39 1 -0.000000021 0.000000765 0.000000184 40 1 0.000000152 -0.000000682 -0.000000255 41 1 -0.000000066 0.000000882 0.000000081 42 1 -0.000000239 -0.000000928 0.000001040 43 1 0.000000251 -0.000001069 -0.000000607 44 1 -0.000000267 0.000000286 0.000001820 45 1 0.000000091 -0.000000660 -0.000000377 46 1 -0.000000056 0.000000702 -0.000000091 47 1 0.000000084 -0.000000133 -0.000000232 48 1 -0.000000138 0.000001176 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001824 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000559 RMS 0.000000111 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 37 DE= 2.32D-11 DEPred=-3.03D-11 R=-7.66D-01 Trust test=-7.66D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00146 0.00284 0.00293 0.00361 0.00521 Eigenvalues --- 0.00588 0.00961 0.01270 0.01478 0.01485 Eigenvalues --- 0.01793 0.01911 0.01998 0.02047 0.02063 Eigenvalues --- 0.02125 0.02135 0.02162 0.02163 0.02174 Eigenvalues --- 0.02187 0.02202 0.02205 0.02222 0.02233 Eigenvalues --- 0.02243 0.02262 0.02269 0.02282 0.02449 Eigenvalues --- 0.02505 0.02546 0.02856 0.03019 0.03883 Eigenvalues --- 0.04840 0.04891 0.05455 0.05590 0.05620 Eigenvalues --- 0.05690 0.05818 0.06176 0.06292 0.06517 Eigenvalues --- 0.06977 0.08169 0.08284 0.09276 0.12467 Eigenvalues --- 0.14347 0.15107 0.15175 0.15965 0.15992 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16032 0.16084 0.16212 0.16717 0.17636 Eigenvalues --- 0.17930 0.18773 0.19789 0.22030 0.22072 Eigenvalues --- 0.22711 0.22825 0.23238 0.24011 0.24098 Eigenvalues --- 0.24350 0.24638 0.24812 0.24888 0.25034 Eigenvalues --- 0.25060 0.25595 0.25827 0.26456 0.27066 Eigenvalues --- 0.27253 0.28242 0.28671 0.29742 0.30797 Eigenvalues --- 0.31852 0.32930 0.33490 0.34451 0.34467 Eigenvalues --- 0.34493 0.34526 0.34798 0.34956 0.35191 Eigenvalues --- 0.35396 0.35415 0.35440 0.35506 0.35515 Eigenvalues --- 0.35580 0.35661 0.35792 0.35913 0.36017 Eigenvalues --- 0.36271 0.41304 0.41879 0.42337 0.42416 Eigenvalues --- 0.42999 0.44380 0.44654 0.45491 0.46216 Eigenvalues --- 0.46466 0.46663 0.47443 0.47549 0.47596 Eigenvalues --- 0.48480 0.48954 0.49447 0.50254 0.52077 Eigenvalues --- 0.53268 0.53862 0.55360 0.56464 0.60673 Eigenvalues --- 0.63686 0.65774 1.26122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.64502977D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46224360D-03 Quartic linear search produced a step of -0.65801. Iteration 1 RMS(Cart)= 0.00003738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 -0.00000 0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 -0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 -0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 -0.00000 0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 -0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 -0.00000 0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 -0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R23 2.05990 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 -0.00000 0.00000 -0.00000 2.63984 R26 2.06134 0.00000 -0.00000 0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 0.00000 2.62935 R31 2.04883 -0.00000 -0.00000 0.00000 -0.00000 2.04883 R32 2.59562 -0.00000 -0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 -0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 -0.00000 0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 -0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 -0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 0.00000 2.05006 R49 2.64865 -0.00000 -0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 -0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 -0.00000 0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 -0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 -0.00000 0.00000 -0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 -0.00000 0.00000 1.90642 A14 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 -0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 -0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 -0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.543939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735714 2.573464 2 9 0 -3.567714 -1.080799 1.756223 3 9 0 -7.015166 -1.102655 -1.407331 4 8 0 -0.869541 0.254833 -1.276631 5 7 0 -2.101412 2.039942 0.701052 6 7 0 1.542116 -1.029969 0.243579 7 7 0 -1.792105 2.733223 -0.416296 8 7 0 -3.458182 3.759795 0.705531 9 7 0 8.625533 0.996978 -1.659493 10 6 0 -1.554068 -0.222830 -0.148142 11 6 0 -0.890935 -1.577609 0.259578 12 6 0 -1.412764 0.801643 1.002529 13 6 0 -3.035295 -0.462274 -0.472182 14 6 0 -0.803687 -2.531198 -0.935091 15 6 0 0.471256 -1.400489 0.875066 16 6 0 -3.968250 -0.876543 0.479097 17 6 0 -3.517115 -0.278015 -1.770391 18 6 0 2.642940 -0.980768 1.068929 19 6 0 -5.306171 -1.098200 0.197460 20 6 0 -4.851312 -0.488164 -2.104647 21 6 0 -3.097131 2.664163 1.351996 22 6 0 2.394493 -1.330954 2.373641 23 6 0 -5.726275 -0.895030 -1.109084 24 6 0 3.935802 -0.567073 0.504066 25 6 0 -2.635846 3.752549 -0.368696 26 6 0 5.120708 -0.612722 1.253604 27 6 0 3.993191 -0.111757 -0.821297 28 6 0 6.326435 -0.211338 0.702654 29 6 0 5.194615 0.291303 -1.382627 30 6 0 6.371499 0.245306 -0.622804 31 6 0 7.614123 0.659716 -1.195122 32 1 0 -1.539169 -2.019390 1.023189 33 1 0 -0.350883 1.020550 1.141929 34 1 0 -1.825746 0.413262 1.933564 35 1 0 -0.142110 -2.116932 -1.697046 36 1 0 -1.792074 -2.691360 -1.373484 37 1 0 -0.407294 -3.498351 -0.614839 38 1 0 -1.043315 1.214369 -1.337379 39 1 0 -2.808360 0.031739 -2.530126 40 1 0 -5.993343 -1.417631 0.971686 41 1 0 -5.213281 -0.341968 -3.116035 42 1 0 -3.514932 2.294123 2.278042 43 1 0 3.077213 -1.367806 3.210361 44 1 0 -2.648506 4.514069 -1.136249 45 1 0 5.108013 -0.972573 2.277361 46 1 0 3.076934 -0.078967 -1.400271 47 1 0 7.237937 -0.251497 1.289545 48 1 0 5.229504 0.643831 -2.408106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623872 4.273435 6.295122 0.000000 5 N 5.083534 3.605892 6.202110 2.935191 0.000000 6 N 2.562773 5.329262 8.715380 3.126954 4.786328 7 N 5.943738 4.734912 6.555645 2.780956 1.350842 8 N 7.164157 4.954524 6.384335 4.786940 2.190603 9 N 9.356668 12.831974 15.783014 9.531726 11.033010 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391284 3.840160 12 C 3.680469 2.958961 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121489 6.391104 2.807660 5.025572 15 C 1.752095 4.146314 7.832276 3.027808 4.299473 16 C 5.225330 1.353958 3.590742 3.736922 3.469905 17 C 6.255218 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249368 9.971245 4.400669 5.636391 19 C 6.528651 2.335011 2.344363 4.866963 4.513538 20 C 7.397162 4.111588 2.355019 4.134266 4.671746 21 C 5.965248 3.795996 6.095392 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147146 5.862905 23 C 7.489791 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624603 11.129420 5.190157 6.579004 25 C 7.083941 5.361429 6.620440 4.022213 2.088780 26 C 4.709848 8.715527 12.433827 6.560322 7.713687 27 C 4.973597 8.046735 11.068389 4.897743 6.640146 28 C 6.084225 9.988001 13.536794 7.477764 8.723352 29 C 6.292200 9.408159 12.289120 6.065192 7.786621 30 C 6.770533 10.305643 13.477213 7.270504 8.761480 31 C 8.196128 11.695012 14.736590 8.493711 9.994605 32 H 2.772039 2.352293 6.060889 3.302977 4.110726 33 H 3.292274 3.891147 7.444420 2.589355 2.073134 34 H 3.408389 2.301765 6.355286 3.353323 2.059409 35 H 4.377548 4.973269 6.953531 2.516182 5.183565 36 H 4.786382 3.942317 5.459470 3.088770 5.175385 37 H 3.819862 4.631926 7.073285 3.839014 5.939216 38 H 5.213674 4.605514 6.405973 0.977035 2.440561 39 H 6.462999 4.493011 4.499415 2.319491 3.869518 40 H 6.929777 2.571504 2.608266 5.839984 5.212983 41 H 8.352816 5.195446 2.597134 4.754751 5.470592 42 H 5.868737 3.415433 6.113241 4.877755 2.132966 43 H 2.449010 6.808226 11.101779 6.192166 6.687865 44 H 8.019495 6.365052 7.119607 4.617956 3.129902 45 H 4.442810 8.692039 12.671438 7.061766 7.970935 46 H 4.898033 7.424181 10.143888 3.962496 5.976671 47 H 6.786613 10.847471 14.530952 8.518969 9.634338 48 H 7.114954 9.884687 12.409017 6.215296 8.084449 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939612 2.255696 0.000000 9 N 7.609533 10.634250 12.619140 0.000000 10 C 3.223549 2.977719 4.496188 10.363223 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558387 2.426513 3.608685 10.387104 1.547111 13 C 4.667685 3.429263 4.403602 11.811607 1.535048 14 C 3.024193 5.381472 7.022434 10.093710 2.551651 15 C 1.297229 4.886511 6.488279 8.869277 2.556516 16 C 5.517530 4.309031 4.669805 12.910733 2.578574 17 C 5.497028 3.725156 4.736832 12.209906 2.547212 18 C 1.376750 5.972374 7.734901 6.866381 4.435156 19 C 6.848782 5.234994 5.222386 14.210223 3.868332 20 C 6.832542 4.752537 5.280442 13.565735 3.843193 21 C 6.033060 2.198800 1.322379 12.217587 3.600859 22 C 2.313937 6.467525 7.934237 7.778901 4.814401 23 C 7.394417 5.396468 5.486754 14.486444 4.333887 24 C 2.451910 6.674424 8.569328 5.396371 5.539183 25 C 6.379869 1.324081 1.352869 11.665247 4.125836 26 C 3.741734 7.859447 9.644514 4.833329 6.831511 27 C 2.825747 6.459689 8.534816 4.836368 5.589057 28 C 4.875512 8.708225 10.559766 3.510786 7.926305 29 C 4.210825 7.463981 9.553101 3.513664 6.879898 30 C 5.069505 8.536791 10.523248 2.592375 7.953556 31 C 6.464841 9.663495 11.654138 1.162900 9.269886 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931741 2.727349 4.165239 9.403434 2.158223 34 H 4.035029 3.302301 3.920739 11.067069 2.193609 35 H 2.790005 5.280796 7.162725 9.304269 2.824952 36 H 4.061026 5.508385 6.979658 11.054962 2.766180 37 H 3.260366 6.386676 7.983231 10.143533 3.501704 38 H 3.771064 1.927692 4.060081 9.676655 1.934087 39 H 5.267571 3.577578 4.978971 11.507545 2.704053 40 H 7.580473 6.066835 5.770929 15.048754 4.731673 41 H 7.575997 5.333838 5.874453 13.979523 4.713006 42 H 6.384541 3.228064 2.150396 12.828783 4.008292 43 H 3.357448 7.326755 8.676282 7.751874 5.834319 44 H 7.085308 2.103133 2.148642 11.821492 4.961085 45 H 4.105507 8.282532 9.911895 5.634794 7.129411 46 H 2.441784 5.708253 7.866272 5.657898 4.799448 47 H 5.843154 9.662303 11.438466 3.490120 8.908822 48 H 4.840441 7.591828 9.740630 3.495447 7.202457 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101742 1.395333 3.840868 4.487820 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430591 5.906456 4.277753 2.220352 19 C 4.441621 4.406377 2.451469 4.858860 5.824877 20 C 4.739307 4.810588 2.442033 4.682426 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574179 6.191600 4.755696 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543375 7.039904 5.328388 3.582639 25 C 5.643583 3.476210 4.234975 6.569862 6.144496 26 C 6.169194 6.689523 8.337948 6.600712 4.730885 27 C 5.212649 5.777975 7.045876 5.373703 4.116128 28 C 7.358903 7.810970 9.438496 7.674803 5.977201 29 C 6.574465 7.043214 8.314338 6.644277 5.501768 30 C 7.539533 7.971572 9.434571 7.699986 6.305959 31 C 8.913910 9.291636 10.732736 9.006057 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831464 4.235992 3.112287 35 H 2.163327 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774722 3.745172 39 H 3.748195 3.875577 2.128540 3.623741 4.939888 40 H 5.154344 5.089974 3.427464 5.639890 6.465344 41 H 5.621765 5.719645 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923202 6.399906 5.613216 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035334 7.285575 6.982858 45 H 6.358058 6.877032 8.610103 6.906328 4.863030 46 H 4.554669 5.167814 6.194160 4.614005 3.703125 47 H 8.300480 8.719295 10.425326 8.649495 6.876042 48 H 7.036413 7.468404 8.560267 6.974953 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424611 0.000000 21 C 3.749320 4.310696 6.805444 4.513113 4.996268 22 C 6.654343 7.295805 1.373546 8.005633 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797607 1.470274 9.262299 9.166514 25 C 4.891069 4.357389 7.234407 5.566053 5.089741 26 C 9.125712 9.157978 2.511752 10.491470 10.523048 27 C 8.103115 7.571863 2.480184 9.406863 8.945049 28 C 10.318577 10.149673 3.780782 11.677298 11.528209 29 C 9.422737 8.738919 3.760231 10.709524 10.101956 30 C 10.458639 9.968726 4.274034 11.783285 11.343955 31 C 11.803155 11.185469 5.703488 13.113488 12.551172 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138074 4.493651 3.601886 5.471380 5.750681 34 H 2.892991 4.130118 4.760260 4.172761 5.125794 35 H 4.573129 3.844171 4.086318 5.594148 4.999561 36 H 3.385462 2.992914 5.344236 4.165921 3.840262 37 H 4.555324 4.623510 4.298515 5.515392 5.570462 38 H 4.028243 2.921368 4.919088 5.086811 4.241245 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153235 3.866448 8.647873 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399965 1.084112 42 H 3.673531 4.796427 7.078577 4.364082 5.360503 43 H 7.572298 8.335508 2.219036 8.912429 9.585645 44 H 5.780119 4.911282 7.940747 6.351341 5.550899 45 H 9.253190 9.552986 2.745352 10.620594 10.891501 46 H 7.335037 6.607426 2.664310 8.594651 7.969985 47 H 11.252828 11.181907 4.657736 12.619992 12.558921 48 H 9.759414 8.818153 4.628111 10.992002 10.148711 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786015 2.540563 9.801303 0.000000 25 C 2.087619 7.659420 5.630180 7.912485 0.000000 26 C 8.847629 3.033577 11.104910 1.402816 9.047187 27 C 7.918435 3.774905 9.755222 1.402566 7.686471 28 C 9.873893 4.416549 12.207279 2.425100 9.858127 29 C 9.047744 4.958018 10.988541 2.425083 8.621160 30 C 9.970238 5.223012 12.161125 2.803999 9.669415 31 C 11.190916 6.628980 13.430966 4.233473 10.738271 32 H 4.946819 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818870 6.134439 4.615527 3.868703 34 H 2.649754 4.587632 5.116978 6.016641 4.136122 35 H 6.394347 4.860309 5.746446 4.886340 6.514142 36 H 6.149231 5.780916 4.332972 6.391115 6.576132 37 H 7.005728 4.634504 5.942483 5.357875 7.589636 38 H 3.681413 5.662936 5.141186 5.599648 3.149105 39 H 4.699353 7.278292 3.375277 7.419476 4.306503 40 H 5.019335 8.504633 2.161953 9.976475 6.308739 41 H 5.786036 9.433602 2.144037 9.841825 5.563822 42 H 1.081225 6.933370 5.151054 8.175994 3.147224 43 H 7.604790 1.080540 9.817460 2.949981 8.465621 44 H 3.132855 8.480298 6.223484 8.477131 1.081300 45 H 9.022557 2.738777 11.351468 2.164044 9.449643 46 H 7.295122 4.034303 8.845746 2.145321 6.955610 47 H 10.738650 5.079315 13.199937 3.408909 10.783030 48 H 9.356974 5.899336 11.139329 3.408914 8.699830 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711249 4.899730 6.804197 6.136589 6.993261 34 H 7.054659 6.459484 8.268212 7.765144 8.588250 35 H 6.218218 4.678502 7.157648 5.863368 7.011509 36 H 7.681724 6.358345 8.739053 7.596722 8.708125 37 H 6.509742 5.556610 7.608111 6.806788 7.743840 38 H 6.931568 5.233674 7.778662 6.306018 7.511934 39 H 8.809203 7.014398 9.693009 8.088988 9.378341 40 H 11.146726 10.229906 12.381618 11.560002 12.577642 41 H 11.223118 9.490941 12.155842 10.570243 11.864578 42 H 9.169161 8.471486 10.276755 9.657535 10.504954 43 H 2.928297 4.320989 4.264207 5.322741 5.305432 44 H 9.610207 8.099976 10.308279 8.911060 9.992319 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308630 3.266092 0.000000 34 H 9.947892 2.613179 1.780647 0.000000 35 H 8.253536 3.059570 4.236408 4.734749 0.000000 36 H 9.986895 2.501909 4.709841 4.536119 1.776806 37 H 9.053694 2.480242 4.848698 4.879250 1.774771 38 H 8.676354 4.034271 2.581471 3.457316 3.469740 39 H 10.526383 4.294651 4.527795 4.586461 3.524159 40 H 13.934618 4.494934 6.149070 4.652553 6.469010 41 H 13.009057 5.783253 6.605272 6.127333 5.557050 42 H 11.772426 4.907615 3.594989 2.551402 6.828957 43 H 6.640985 5.149686 4.662028 5.370421 5.916745 44 H 10.962712 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844984 5.921258 7.079248 6.683507 46 H 4.601503 5.562985 4.406999 5.949202 3.821468 47 H 2.673087 8.957342 7.696109 9.110819 8.177082 48 H 2.675442 8.042479 6.624604 8.287328 6.081254 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128247 4.679207 2.436523 0.000000 40 H 4.977235 6.168501 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793164 2.503316 4.298257 42 H 6.415366 7.181847 4.510657 5.360607 4.650399 43 H 6.817139 5.595817 6.657951 8.339778 9.342866 44 H 7.260025 8.336292 3.674931 4.696778 7.128562 45 H 7.993379 6.720342 7.462432 9.316090 11.186733 46 H 5.525627 4.944586 4.318926 5.993789 9.470382 47 H 9.725521 8.521637 8.810711 10.751660 13.286372 48 H 7.841970 7.221286 6.389071 8.062059 11.900627 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478928 7.598376 0.000000 44 H 5.837698 4.163681 9.288344 0.000000 45 H 11.662568 9.220981 2.269548 10.095522 0.000000 46 H 8.469987 7.912915 4.787383 7.344817 4.295206 47 H 13.207958 11.094210 4.716705 11.239967 2.456076 48 H 10.513074 10.057266 6.343991 8.869014 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381425912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 4.48D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000046 -0.000000826 -0.000000589 2 9 0.000000031 -0.000000800 -0.000000430 3 9 -0.000000216 0.000000121 -0.000000223 4 8 -0.000000031 0.000000439 0.000000152 5 7 -0.000000151 -0.000000321 0.000000895 6 7 0.000000138 0.000000014 -0.000000275 7 7 -0.000000008 0.000000118 0.000001202 8 7 -0.000000081 -0.000000330 0.000001647 9 7 0.000000005 0.000001075 0.000000101 10 6 -0.000000177 -0.000000129 0.000000065 11 6 -0.000000027 -0.000000111 -0.000000493 12 6 0.000000000 -0.000000491 0.000000398 13 6 -0.000000244 -0.000000003 -0.000000190 14 6 0.000000095 0.000000282 -0.000000925 15 6 0.000000186 -0.000000377 -0.000000526 16 6 0.000000277 -0.000000319 -0.000000215 17 6 0.000000240 0.000000460 0.000000385 18 6 -0.000000007 -0.000000185 -0.000000563 19 6 0.000000238 -0.000000361 0.000000017 20 6 0.000000033 0.000000576 -0.000000143 21 6 -0.000000078 -0.000000789 0.000001027 22 6 0.000000249 -0.000000835 -0.000000578 23 6 0.000000020 0.000000124 -0.000000121 24 6 0.000000061 0.000000031 -0.000000304 25 6 -0.000000398 -0.000000116 0.000001379 26 6 -0.000000072 -0.000000209 -0.000000354 27 6 -0.000000041 0.000000443 -0.000000050 28 6 0.000000012 0.000000016 -0.000000095 29 6 -0.000000163 0.000000735 -0.000000024 30 6 0.000000022 0.000000592 -0.000000167 31 6 -0.000000196 0.000000773 0.000000131 32 1 0.000000188 -0.000000438 -0.000000700 33 1 -0.000000050 -0.000000424 0.000000431 34 1 0.000000062 -0.000000783 0.000000196 35 1 0.000000037 0.000000597 -0.000000724 36 1 0.000000148 0.000000417 -0.000000880 37 1 0.000000149 0.000000215 -0.000001246 38 1 -0.000000088 0.000000426 0.000000482 39 1 -0.000000130 0.000000771 0.000000128 40 1 0.000000045 -0.000000677 -0.000000315 41 1 -0.000000125 0.000000887 -0.000000001 42 1 -0.000000042 -0.000000979 0.000000936 43 1 0.000000162 -0.000001045 -0.000000543 44 1 -0.000000253 0.000000289 0.000001772 45 1 0.000000121 -0.000000554 -0.000000481 46 1 0.000000031 0.000000661 -0.000000057 47 1 0.000000078 -0.000000098 -0.000000246 48 1 -0.000000096 0.000001134 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001772 RMS 0.000000499 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 0.000000053 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 38 DE= -1.91D-11 DEPred=-3.54D-11 R= 5.39D-01 Trust test= 5.39D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00100 0.00237 0.00317 0.00357 0.00526 Eigenvalues --- 0.00612 0.00964 0.01285 0.01478 0.01491 Eigenvalues --- 0.01795 0.01913 0.01995 0.02050 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02166 0.02173 Eigenvalues --- 0.02190 0.02201 0.02203 0.02229 0.02238 Eigenvalues --- 0.02243 0.02263 0.02270 0.02281 0.02458 Eigenvalues --- 0.02505 0.02517 0.02796 0.02909 0.03893 Eigenvalues --- 0.04877 0.04892 0.05484 0.05608 0.05650 Eigenvalues --- 0.05700 0.05822 0.06168 0.06352 0.06524 Eigenvalues --- 0.06960 0.08210 0.08299 0.09298 0.12501 Eigenvalues --- 0.14504 0.15179 0.15260 0.15968 0.15993 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16015 Eigenvalues --- 0.16031 0.16080 0.16220 0.16745 0.17662 Eigenvalues --- 0.17942 0.18787 0.19761 0.22034 0.22095 Eigenvalues --- 0.22702 0.22853 0.23296 0.24023 0.24116 Eigenvalues --- 0.24388 0.24640 0.24817 0.24912 0.25030 Eigenvalues --- 0.25086 0.25561 0.25827 0.26406 0.27136 Eigenvalues --- 0.27318 0.28287 0.28796 0.29790 0.31000 Eigenvalues --- 0.31911 0.32939 0.33457 0.34453 0.34470 Eigenvalues --- 0.34499 0.34529 0.34805 0.34967 0.35211 Eigenvalues --- 0.35393 0.35416 0.35463 0.35509 0.35532 Eigenvalues --- 0.35583 0.35663 0.35791 0.35904 0.36037 Eigenvalues --- 0.36237 0.41370 0.41959 0.42352 0.42411 Eigenvalues --- 0.42996 0.44288 0.44753 0.45498 0.46214 Eigenvalues --- 0.46612 0.46803 0.47472 0.47598 0.47634 Eigenvalues --- 0.48465 0.49026 0.49459 0.50278 0.52039 Eigenvalues --- 0.53270 0.53972 0.55562 0.56555 0.60884 Eigenvalues --- 0.63860 0.65750 1.26295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.21037325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62541 0.37459 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 -0.00000 0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 -0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 -0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 -0.00000 0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 -0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 0.00000 0.00000 -0.00000 0.00000 2.92362 R18 2.90082 -0.00000 -0.00000 0.00000 -0.00000 2.90082 R19 2.89330 0.00000 -0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 -0.00000 0.00000 2.84450 R21 2.06878 -0.00000 -0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 -0.00000 0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 -0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 -0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 -0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 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0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 -0.00000 0.00000 -0.00336 D121 0.00190 0.00000 -0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 -0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.030372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741261 -1.735705 2.573461 2 9 0 -3.567712 -1.080804 1.756221 3 9 0 -7.015167 -1.102656 -1.407330 4 8 0 -0.869543 0.254839 -1.276631 5 7 0 -2.101415 2.039942 0.701058 6 7 0 1.542117 -1.029966 0.243575 7 7 0 -1.792110 2.733226 -0.416288 8 7 0 -3.458188 3.759792 0.705545 9 7 0 8.625541 0.996962 -1.659493 10 6 0 -1.554069 -0.222827 -0.148143 11 6 0 -0.890934 -1.577607 0.259572 12 6 0 -1.412765 0.801642 1.002530 13 6 0 -3.035296 -0.462273 -0.472183 14 6 0 -0.803683 -2.531191 -0.935100 15 6 0 0.471256 -1.400486 0.875061 16 6 0 -3.968249 -0.876545 0.479096 17 6 0 -3.517117 -0.278011 -1.770391 18 6 0 2.642941 -0.980765 1.068928 19 6 0 -5.306171 -1.098203 0.197460 20 6 0 -4.851314 -0.488160 -2.104646 21 6 0 -3.097135 2.664158 1.352005 22 6 0 2.394491 -1.330950 2.373639 23 6 0 -5.726276 -0.895030 -1.109083 24 6 0 3.935804 -0.567073 0.504065 25 6 0 -2.635855 3.752549 -0.368686 26 6 0 5.120705 -0.612700 1.253612 27 6 0 3.993199 -0.111781 -0.821306 28 6 0 6.326433 -0.211321 0.702662 29 6 0 5.194624 0.291274 -1.382635 30 6 0 6.371503 0.245298 -0.622804 31 6 0 7.614130 0.659703 -1.195122 32 1 0 -1.539167 -2.019391 1.023181 33 1 0 -0.350884 1.020550 1.141929 34 1 0 -1.825745 0.413258 1.933565 35 1 0 -0.142107 -2.116922 -1.697054 36 1 0 -1.792070 -2.691355 -1.373494 37 1 0 -0.407288 -3.498344 -0.614851 38 1 0 -1.043319 1.214374 -1.337377 39 1 0 -2.808363 0.031746 -2.530126 40 1 0 -5.993342 -1.417636 0.971686 41 1 0 -5.213285 -0.341962 -3.116033 42 1 0 -3.514933 2.294116 2.278051 43 1 0 3.077211 -1.367805 3.210360 44 1 0 -2.648518 4.514071 -1.136237 45 1 0 5.108005 -0.972529 2.277377 46 1 0 3.076945 -0.079006 -1.400286 47 1 0 7.237931 -0.251463 1.289561 48 1 0 5.229518 0.643783 -2.408121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434413 0.000000 3 F 8.741260 4.679047 0.000000 4 O 4.623869 4.273435 6.295123 0.000000 5 N 5.083523 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329262 8.715382 3.126956 4.786329 7 N 5.943729 4.734910 6.555644 2.780957 1.350842 8 N 7.164145 4.954522 6.384335 4.786941 2.190603 9 N 9.356668 12.831977 15.783020 9.531734 11.033023 10 C 3.868393 2.901290 5.673028 1.403647 2.478075 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680459 2.958960 6.389107 2.405963 1.448624 13 C 5.015971 2.373148 4.138111 2.419064 2.917140 14 C 3.915310 4.121491 6.391107 2.807658 5.025572 15 C 1.752095 4.146312 7.832276 3.027808 4.299472 16 C 5.225324 1.353957 3.590743 3.736922 3.469904 17 C 6.255214 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249366 9.971246 4.400671 5.636391 19 C 6.528646 2.335011 2.344363 4.866963 4.513537 20 C 7.397158 4.111588 2.355019 4.134266 4.671746 21 C 5.965235 3.795994 6.095391 4.204368 1.343442 22 C 1.713746 5.999303 10.143446 5.147146 5.862901 23 C 7.489786 3.592197 1.339142 4.993809 5.003027 24 C 3.981608 7.624602 11.129422 5.190161 6.579008 25 C 7.083931 5.361425 6.620435 4.022213 2.088780 26 C 4.709848 8.715522 12.433827 6.560322 7.713679 27 C 4.973598 8.046740 11.068396 4.897754 6.640167 28 C 6.084224 9.987998 13.536796 7.477766 8.723349 29 C 6.292201 9.408164 12.289127 6.065203 7.786643 30 C 6.770533 10.305644 13.477218 7.270511 8.761490 31 C 8.196128 11.695014 14.736596 8.493719 9.994617 32 H 2.772038 2.352294 6.060888 3.302977 4.110726 33 H 3.292265 3.891146 7.444420 2.589354 2.073134 34 H 3.408377 2.301764 6.355287 3.353323 2.059409 35 H 4.377552 4.973270 6.953533 2.516181 5.183564 36 H 4.786385 3.942321 5.459474 3.088769 5.175386 37 H 3.819869 4.631929 7.073289 3.839012 5.939217 38 H 5.213670 4.605513 6.405973 0.977035 2.440562 39 H 6.462996 4.493011 4.499415 2.319492 3.869519 40 H 6.929771 2.571504 2.608266 5.839984 5.212981 41 H 8.352813 5.195446 2.597134 4.754752 5.470592 42 H 5.868723 3.415431 6.113242 4.877756 2.132966 43 H 2.449010 6.808222 11.101777 6.192166 6.687862 44 H 8.019486 6.365049 7.119602 4.617956 3.129902 45 H 4.442809 8.692030 12.671436 7.061762 7.970916 46 H 4.898034 7.424190 10.143897 3.962513 5.976705 47 H 6.786612 10.847465 14.530952 8.518968 9.634327 48 H 7.114955 9.884695 12.409027 6.215311 8.084481 6 7 8 9 10 6 N 0.000000 7 N 5.070908 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609534 10.634267 12.619158 0.000000 10 C 3.223551 2.977720 4.496189 10.363229 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387112 1.547111 13 C 4.667687 3.429264 4.403603 11.811613 1.535048 14 C 3.024191 5.381472 7.022435 10.093705 2.551651 15 C 1.297229 4.886511 6.488277 8.869277 2.556515 16 C 5.517531 4.309030 4.669804 12.910738 2.578574 17 C 5.497031 3.725156 4.736833 12.209914 2.547212 18 C 1.376750 5.972376 7.734901 6.866381 4.435157 19 C 6.848783 5.234993 5.222385 14.210228 3.868332 20 C 6.832544 4.752537 5.280442 13.565743 3.843193 21 C 6.033061 2.198800 1.322379 12.217602 3.600859 22 C 2.313936 6.467523 7.934233 7.778901 4.814400 23 C 7.394419 5.396468 5.486754 14.486450 4.333887 24 C 2.451910 6.674430 8.569333 5.396371 5.539186 25 C 6.379872 1.324081 1.352869 11.665269 4.125836 26 C 3.741734 7.859441 9.644505 4.833329 6.831510 27 C 2.825746 6.459714 8.534842 4.836368 5.589066 28 C 4.875513 8.708224 10.559762 3.510786 7.926305 29 C 4.210825 7.464008 9.553129 3.513664 6.879908 30 C 5.069505 8.536804 10.523261 2.592375 7.953561 31 C 6.464841 9.663510 11.654154 1.162900 9.269891 32 H 3.328823 4.972266 6.097745 10.936929 2.144730 33 H 2.931742 2.727349 4.165239 9.403443 2.158223 34 H 4.035029 3.302301 3.920739 11.067075 2.193609 35 H 2.790005 5.280796 7.162726 9.304264 2.824952 36 H 4.061025 5.508386 6.979660 11.054958 2.766181 37 H 3.260363 6.386676 7.983232 10.143523 3.501704 38 H 3.771068 1.927694 4.060083 9.676667 1.934087 39 H 5.267574 3.577580 4.978973 11.507554 2.704054 40 H 7.580473 6.066834 5.770927 15.048758 4.731673 41 H 7.576000 5.333839 5.874454 13.979532 4.713006 42 H 6.384541 3.228064 2.150396 12.828794 4.008292 43 H 3.357448 7.326754 8.676277 7.751875 5.834318 44 H 7.085312 2.103133 2.148642 11.821517 4.961084 45 H 4.105509 8.282514 9.911871 5.634794 7.129406 46 H 2.441783 5.708292 7.866312 5.657898 4.799462 47 H 5.843154 9.662295 11.438453 3.490121 8.908820 48 H 4.840440 7.591867 9.740671 3.495447 7.202469 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840870 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430590 5.906457 4.277752 2.220352 19 C 4.441621 4.406377 2.451469 4.858862 5.824876 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429753 22 C 3.914605 4.574176 6.191599 4.755696 2.439139 23 C 5.071455 5.093524 2.798980 5.190300 6.526999 24 C 4.937444 5.543377 7.039906 5.328386 3.582639 25 C 5.643582 3.476210 4.234972 6.569861 6.144495 26 C 6.169195 6.689517 8.337947 6.600715 4.730886 27 C 5.212648 5.777990 7.045884 5.373693 4.116127 28 C 7.358903 7.810967 9.438497 7.674805 5.977201 29 C 6.574464 7.043229 8.314346 6.644268 5.501768 30 C 7.539533 7.971578 9.434576 7.699982 6.305959 31 C 8.913910 9.291644 10.732741 9.006053 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108740 33 H 2.796539 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831465 4.235993 3.112285 35 H 2.163328 4.173768 3.550875 1.090814 2.739575 36 H 2.172414 4.241508 2.706802 1.093046 3.441655 37 H 2.165124 4.702849 4.018023 1.093194 2.718950 38 H 3.220035 2.404580 2.743661 3.774720 3.745173 39 H 3.748195 3.875577 2.128540 3.623741 4.939888 40 H 5.154344 5.089974 3.427464 5.639893 6.465343 41 H 5.621765 5.719646 3.427543 5.384587 7.025903 42 H 5.094101 2.876376 3.923203 6.399906 5.613213 43 H 4.949479 5.453521 7.193320 5.796520 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982858 45 H 6.358060 6.877016 8.610099 6.906337 4.863031 46 H 4.554668 5.167839 6.194172 4.613988 3.703124 47 H 8.300481 8.719287 10.425324 8.649500 6.876042 48 H 7.036412 7.468426 8.560279 6.974939 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819230 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310696 6.805443 4.513111 4.996268 22 C 6.654340 7.295805 1.373546 8.005630 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386452 24 C 7.910149 7.797611 1.470274 9.262300 9.166517 25 C 4.891065 4.357386 7.234409 5.566049 5.089737 26 C 9.125710 9.157979 2.511752 10.491468 10.523050 27 C 8.103121 7.571872 2.480184 9.406869 8.945057 28 C 10.318575 10.149676 3.780782 11.677297 11.528211 29 C 9.422744 8.738928 3.760231 10.709530 10.101965 30 C 10.458642 9.968732 4.274034 11.783289 11.343961 31 C 11.803159 11.185477 5.703488 13.113492 12.551179 32 H 2.739081 3.840409 4.309392 3.964936 4.806068 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892991 4.130119 4.760257 4.172761 5.125795 35 H 4.573131 3.844172 4.086318 5.594151 4.999563 36 H 3.385466 2.992916 5.344236 4.165925 3.840264 37 H 4.555326 4.623511 4.298513 5.515395 5.570464 38 H 4.028242 2.921367 4.919091 5.086810 4.241244 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924250 3.399966 1.084112 42 H 3.673531 4.796428 7.078575 4.364082 5.360504 43 H 7.572295 8.335508 2.219037 8.912426 9.585644 44 H 5.780115 4.911279 7.940750 6.351337 5.550895 45 H 9.253184 9.552984 2.745353 10.620589 10.891500 46 H 7.335047 6.607438 2.664310 8.594660 7.969995 47 H 11.252825 11.181908 4.657736 12.619990 12.558922 48 H 9.759424 8.818165 4.628111 10.992011 10.148723 21 22 23 24 25 21 C 0.000000 22 C 6.867501 0.000000 23 C 5.063315 8.846820 0.000000 24 C 7.786018 2.540563 9.801305 0.000000 25 C 2.087618 7.659418 5.630175 7.912492 0.000000 26 C 8.847619 3.033576 11.104910 1.402816 9.047181 27 C 7.918456 3.774905 9.755229 1.402566 7.686500 28 C 9.873888 4.416549 12.207280 2.425100 9.858127 29 C 9.047768 4.958019 10.988549 2.425083 8.621191 30 C 9.970249 5.223012 12.161130 2.803999 9.669431 31 C 11.190928 6.628980 13.430972 4.233473 10.738291 32 H 4.946819 4.215608 4.831420 5.688059 6.037824 33 H 3.207409 3.818867 6.134439 4.615529 3.868704 34 H 2.649753 4.587627 5.116978 6.016641 4.136121 35 H 6.394347 4.860311 5.746448 4.886339 6.514141 36 H 6.149232 5.780916 4.332975 6.391114 6.576132 37 H 7.005729 4.634505 5.942486 5.357870 7.589635 38 H 3.681414 5.662937 5.141185 5.599654 3.149105 39 H 4.699354 7.278293 3.375277 7.419480 4.306502 40 H 5.019333 8.504630 2.161953 9.976475 6.308734 41 H 5.786036 9.433602 2.144037 9.841829 5.563819 42 H 1.081225 6.933363 5.151054 8.175995 3.147224 43 H 7.604785 1.080540 9.817458 2.949981 8.465620 44 H 3.132855 8.480297 6.223480 8.477140 1.081300 45 H 9.022534 2.738775 11.351465 2.164044 9.449624 46 H 7.295157 4.034305 8.845756 2.145321 6.955653 47 H 10.738638 5.079314 13.199937 3.408909 10.783022 48 H 9.357009 5.899337 11.139339 3.408914 8.699875 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810710 6.135812 8.077099 7.514724 8.391471 33 H 5.711241 4.899748 6.804192 6.136606 6.993268 34 H 7.054651 6.459496 8.268206 7.765156 8.588255 35 H 6.218224 4.678492 7.157651 5.863358 7.011506 36 H 7.681728 6.358337 8.739055 7.596713 8.708122 37 H 6.509747 5.556593 7.608112 6.806770 7.743832 38 H 6.931567 5.233693 7.778665 6.306037 7.511945 39 H 8.809206 7.014408 9.693014 8.088999 9.378349 40 H 11.146723 10.229911 12.381617 11.560008 12.577644 41 H 11.223121 9.490948 12.155846 10.570252 11.864585 42 H 9.169149 8.471505 10.276748 9.657556 10.504962 43 H 2.928295 4.320991 4.264206 5.322743 5.305432 44 H 9.610202 8.100006 10.308280 8.911095 9.992338 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308638 3.266093 0.000000 34 H 9.947897 2.613180 1.780647 0.000000 35 H 8.253532 3.059570 4.236407 4.734748 0.000000 36 H 9.986891 2.501908 4.709841 4.536121 1.776806 37 H 9.053685 2.480243 4.848697 4.879250 1.774771 38 H 8.676366 4.034271 2.581472 3.457317 3.469738 39 H 10.526392 4.294650 4.527795 4.586462 3.524160 40 H 13.934621 4.494934 6.149070 4.652553 6.469012 41 H 13.009065 5.783252 6.605272 6.127334 5.557052 42 H 11.772437 4.907615 3.594989 2.551401 6.828957 43 H 6.640986 5.149685 4.662025 5.370416 5.916747 44 H 10.962735 6.969927 4.761707 5.188189 7.111025 45 H 4.582913 6.844985 5.921240 7.079231 6.683518 46 H 4.601502 5.562983 4.407028 5.949224 3.821449 47 H 2.673087 8.957343 7.696099 9.110808 8.177088 48 H 2.675442 8.042477 6.624629 8.287347 6.081239 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810020 0.000000 39 H 3.128247 4.679207 2.436522 0.000000 40 H 4.977239 6.168504 6.063165 4.950504 0.000000 41 H 4.501200 6.270269 4.793163 2.503316 4.298257 42 H 6.415368 7.181847 4.510658 5.360609 4.650398 43 H 6.817139 5.595817 6.657952 8.339778 9.342862 44 H 7.260025 8.336292 3.674931 4.696777 7.128557 45 H 7.993388 6.720356 7.462425 9.316090 11.186726 46 H 5.525612 4.944559 4.318955 5.993802 9.470390 47 H 9.725526 8.521643 8.810709 10.751663 13.286369 48 H 7.841957 7.221262 6.389097 8.062072 11.900636 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478927 7.598369 0.000000 44 H 5.837694 4.163680 9.288344 0.000000 45 H 11.662569 9.220956 2.269543 10.095504 0.000000 46 H 8.469997 7.912947 4.787386 7.344863 4.295206 47 H 13.207961 11.094195 4.716703 11.239960 2.456075 48 H 10.513085 10.057297 6.343993 8.869063 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740794 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381232866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3162. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3501 3073. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000209 -0.000001286 -0.000000714 2 9 0.000000106 -0.000000847 -0.000000217 3 9 0.000000135 0.000000179 -0.000000122 4 8 -0.000000129 0.000000497 0.000000112 5 7 0.000000048 -0.000000326 0.000000848 6 7 0.000000112 -0.000000180 -0.000000460 7 7 -0.000000524 -0.000000276 0.000000816 8 7 -0.000000620 -0.000000660 0.000001182 9 7 -0.000000104 0.000001038 0.000000159 10 6 0.000000103 0.000000022 0.000000005 11 6 0.000000079 -0.000000121 -0.000000462 12 6 -0.000000073 -0.000000316 0.000000391 13 6 0.000000112 0.000000073 -0.000000126 14 6 0.000000147 0.000000291 -0.000000874 15 6 0.000000070 -0.000000056 -0.000000401 16 6 -0.000000101 -0.000000435 -0.000000053 17 6 -0.000000137 0.000000462 -0.000000081 18 6 0.000000003 -0.000000414 -0.000000495 19 6 0.000000075 -0.000000336 -0.000000218 20 6 -0.000000087 0.000000498 0.000000079 21 6 0.000000099 -0.000000662 0.000001314 22 6 0.000000108 -0.000000482 -0.000000399 23 6 -0.000000036 0.000000140 -0.000000284 24 6 0.000000031 -0.000000011 -0.000000277 25 6 0.000000342 0.000000412 0.000001865 26 6 0.000000147 -0.000000209 -0.000000297 27 6 -0.000000027 0.000000520 -0.000000193 28 6 0.000000060 0.000000062 -0.000000252 29 6 0.000000008 0.000000784 0.000000033 30 6 -0.000000014 0.000000553 -0.000000074 31 6 -0.000000148 0.000000797 0.000000095 32 1 0.000000118 -0.000000482 -0.000000668 33 1 -0.000000052 -0.000000447 0.000000405 34 1 0.000000038 -0.000000826 0.000000253 35 1 0.000000048 0.000000627 -0.000000726 36 1 0.000000065 0.000000431 -0.000000895 37 1 0.000000136 0.000000215 -0.000001220 38 1 -0.000000076 0.000000403 0.000000531 39 1 -0.000000048 0.000000786 0.000000141 40 1 0.000000087 -0.000000663 -0.000000323 41 1 -0.000000065 0.000000878 0.000000095 42 1 -0.000000075 -0.000001015 0.000001009 43 1 0.000000146 -0.000000994 -0.000000540 44 1 -0.000000274 0.000000273 0.000001746 45 1 0.000000102 -0.000000585 -0.000000482 46 1 -0.000000059 0.000000664 -0.000000070 47 1 0.000000028 -0.000000122 -0.000000288 48 1 -0.000000113 0.000001148 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001865 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000058 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 39 DE= -1.32D-11 DEPred=-9.03D-12 R= 1.46D+00 Trust test= 1.46D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00111 0.00268 0.00298 0.00365 0.00522 Eigenvalues --- 0.00562 0.00962 0.01276 0.01473 0.01489 Eigenvalues --- 0.01796 0.01906 0.01995 0.02048 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02169 0.02173 Eigenvalues --- 0.02188 0.02202 0.02206 0.02223 0.02233 Eigenvalues --- 0.02243 0.02262 0.02269 0.02281 0.02461 Eigenvalues --- 0.02505 0.02525 0.02769 0.02903 0.03885 Eigenvalues --- 0.04872 0.04893 0.05476 0.05607 0.05640 Eigenvalues --- 0.05696 0.05831 0.06192 0.06335 0.06518 Eigenvalues --- 0.06965 0.08174 0.08291 0.09285 0.12454 Eigenvalues --- 0.14445 0.15131 0.15310 0.15966 0.15993 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16032 0.16080 0.16206 0.16714 0.17694 Eigenvalues --- 0.17912 0.18794 0.19932 0.22039 0.22120 Eigenvalues --- 0.22705 0.22890 0.23227 0.23987 0.24129 Eigenvalues --- 0.24375 0.24640 0.24820 0.24893 0.25036 Eigenvalues --- 0.25102 0.25619 0.25821 0.26411 0.27017 Eigenvalues --- 0.27301 0.28286 0.28828 0.29769 0.30920 Eigenvalues --- 0.31963 0.32944 0.33573 0.34435 0.34462 Eigenvalues --- 0.34486 0.34535 0.34802 0.34919 0.35182 Eigenvalues --- 0.35394 0.35416 0.35465 0.35514 0.35522 Eigenvalues --- 0.35582 0.35669 0.35795 0.35905 0.36043 Eigenvalues --- 0.36269 0.41328 0.41889 0.42331 0.42425 Eigenvalues --- 0.42998 0.44318 0.44761 0.45502 0.46215 Eigenvalues --- 0.46418 0.46657 0.47421 0.47566 0.47605 Eigenvalues --- 0.48447 0.48968 0.49462 0.50319 0.51972 Eigenvalues --- 0.53286 0.53887 0.55456 0.56495 0.60660 Eigenvalues --- 0.63641 0.65766 1.26220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-8.12695141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10978771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.09056 D12 -3.13076 0.00000 0.00000 -0.00000 -0.00000 -3.13076 D13 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 D14 -2.09204 -0.00000 0.00000 -0.00000 -0.00000 -2.09205 D15 -0.03018 -0.00000 0.00000 -0.00000 -0.00000 -0.03019 D16 -0.00591 0.00000 0.00000 0.00000 0.00000 -0.00591 D17 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D18 -3.10990 0.00000 0.00000 0.00000 0.00000 -3.10989 D19 0.03820 -0.00000 0.00000 -0.00000 -0.00000 0.03820 D20 -0.00641 -0.00000 0.00000 -0.00001 -0.00001 -0.00641 D21 -3.12213 -0.00000 0.00000 -0.00000 -0.00000 -3.12213 D22 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D23 -3.13358 0.00000 0.00000 0.00000 0.00000 -3.13358 D24 0.00470 -0.00000 0.00000 -0.00001 -0.00001 0.00468 D25 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D26 0.00813 -0.00000 0.00000 -0.00001 -0.00001 0.00812 D27 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D28 -0.00811 0.00000 0.00000 0.00001 0.00001 -0.00810 D29 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D30 -0.90413 0.00000 0.00000 -0.00000 -0.00000 -0.90413 D31 1.26065 -0.00000 0.00000 -0.00000 -0.00000 1.26065 D32 -2.97321 0.00000 0.00000 -0.00000 -0.00000 -2.97321 D33 -2.97437 -0.00000 0.00000 -0.00000 -0.00000 -2.97437 D34 -0.80959 -0.00000 0.00000 -0.00000 -0.00000 -0.80959 D35 1.23973 0.00000 0.00000 -0.00000 -0.00000 1.23973 D36 1.19204 -0.00000 0.00000 -0.00000 -0.00000 1.19204 D37 -2.92637 -0.00000 0.00000 -0.00000 -0.00000 -2.92637 D38 -0.87704 0.00000 0.00000 -0.00000 -0.00000 -0.87704 D39 1.16463 -0.00000 0.00000 -0.00000 -0.00000 1.16463 D40 -0.91978 -0.00000 0.00000 -0.00000 -0.00000 -0.91978 D41 -3.01955 -0.00000 0.00000 -0.00000 -0.00000 -3.01955 D42 -3.06798 0.00000 0.00000 -0.00000 -0.00000 -3.06798 D43 1.13079 0.00000 0.00000 0.00000 0.00000 1.13079 D44 -0.96897 0.00000 0.00000 0.00000 0.00000 -0.96897 D45 -0.96338 0.00000 0.00000 -0.00000 -0.00000 -0.96338 D46 -3.04780 0.00000 0.00000 0.00000 0.00000 -3.04780 D47 1.13562 0.00000 0.00000 0.00000 0.00000 1.13562 D48 -3.08662 0.00000 0.00000 0.00000 0.00000 -3.08662 D49 0.06278 0.00000 0.00000 0.00000 0.00000 0.06278 D50 1.13724 0.00000 0.00000 0.00000 0.00000 1.13724 D51 -1.99654 0.00000 0.00000 0.00000 0.00000 -1.99654 D52 -0.97493 -0.00000 0.00000 -0.00000 -0.00000 -0.97493 D53 2.17448 -0.00000 0.00000 0.00000 0.00000 2.17448 D54 1.12486 0.00000 0.00000 0.00000 0.00000 1.12486 D55 -0.97669 0.00000 0.00000 0.00000 0.00000 -0.97669 D56 -3.06751 0.00000 0.00000 0.00000 0.00000 -3.06751 D57 -1.06891 -0.00000 0.00000 0.00000 0.00000 -1.06891 D58 3.11272 -0.00000 0.00000 0.00000 0.00000 3.11272 D59 1.02190 -0.00000 0.00000 0.00000 0.00000 1.02190 D60 -3.11860 0.00000 0.00000 0.00000 0.00000 -3.11860 D61 1.06304 0.00000 0.00000 0.00000 0.00000 1.06304 D62 -1.02778 0.00000 0.00000 0.00000 0.00000 -1.02778 D63 1.93911 0.00000 0.00000 0.00001 0.00001 1.93913 D64 -1.23012 0.00000 0.00000 0.00001 0.00001 -1.23011 D65 -2.16770 0.00000 0.00000 0.00001 0.00001 -2.16768 D66 0.94626 -0.00000 0.00000 0.00001 0.00001 0.94627 D67 -0.09940 0.00000 0.00000 0.00001 0.00001 -0.09939 D68 3.01455 -0.00000 0.00000 0.00001 0.00001 3.01456 D69 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D70 -3.13923 0.00000 0.00000 0.00000 0.00000 -3.13922 D71 3.13590 -0.00000 0.00000 -0.00000 -0.00000 3.13590 D72 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D73 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D74 0.00584 -0.00000 0.00000 -0.00000 -0.00000 0.00584 D75 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D76 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12846 D77 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D79 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D80 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D81 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D82 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D83 3.13193 -0.00000 0.00000 -0.00000 -0.00000 3.13193 D84 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00892 D85 0.00209 0.00000 0.00000 0.00001 0.00001 0.00210 D86 -3.13419 0.00000 0.00000 0.00001 0.00001 -3.13419 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D89 -3.03677 0.00000 0.00000 0.00003 0.00003 -3.03674 D90 0.10564 0.00000 0.00000 0.00003 0.00003 0.10567 D91 0.11069 0.00000 0.00000 0.00004 0.00004 0.11073 D92 -3.03008 0.00000 0.00000 0.00004 0.00004 -3.03004 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D96 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D100 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D102 0.01445 0.00000 0.00000 0.00001 0.00001 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.522479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741266 -1.735724 2.573465 2 9 0 -3.567716 -1.080793 1.756226 3 9 0 -7.015166 -1.102653 -1.407329 4 8 0 -0.869540 0.254826 -1.276631 5 7 0 -2.101408 2.039943 0.701046 6 7 0 1.542115 -1.029973 0.243580 7 7 0 -1.792099 2.733219 -0.416304 8 7 0 -3.458178 3.759796 0.705518 9 7 0 8.625527 0.996996 -1.659489 10 6 0 -1.554067 -0.222832 -0.148141 11 6 0 -0.890937 -1.577612 0.259582 12 6 0 -1.412761 0.801643 1.002527 13 6 0 -3.035295 -0.462275 -0.472181 14 6 0 -0.803690 -2.531203 -0.935084 15 6 0 0.471256 -1.400493 0.875068 16 6 0 -3.968251 -0.876540 0.479099 17 6 0 -3.517113 -0.278020 -1.770390 18 6 0 2.642940 -0.980773 1.068929 19 6 0 -5.306172 -1.098196 0.197463 20 6 0 -4.851311 -0.488167 -2.104647 21 6 0 -3.097127 2.664165 1.351987 22 6 0 2.394494 -1.330958 2.373641 23 6 0 -5.726275 -0.895029 -1.109082 24 6 0 3.935801 -0.567075 0.504066 25 6 0 -2.635837 3.752549 -0.368706 26 6 0 5.120710 -0.612741 1.253598 27 6 0 3.993185 -0.111737 -0.821290 28 6 0 6.326436 -0.211352 0.702648 29 6 0 5.194607 0.291328 -1.382619 30 6 0 6.371495 0.245314 -0.622803 31 6 0 7.614118 0.659729 -1.195119 32 1 0 -1.539171 -2.019389 1.023195 33 1 0 -0.350880 1.020549 1.141926 34 1 0 -1.825743 0.413266 1.933563 35 1 0 -0.142112 -2.116941 -1.697040 36 1 0 -1.792078 -2.691364 -1.373477 37 1 0 -0.407301 -3.498356 -0.614830 38 1 0 -1.043311 1.214363 -1.337381 39 1 0 -2.808357 0.031731 -2.530126 40 1 0 -5.993346 -1.417623 0.971689 41 1 0 -5.213279 -0.341974 -3.116035 42 1 0 -3.514930 2.294129 2.278033 43 1 0 3.077215 -1.367808 3.210362 44 1 0 -2.648495 4.514066 -1.136261 45 1 0 5.108019 -0.972610 2.277348 46 1 0 3.076925 -0.078935 -1.400259 47 1 0 7.237941 -0.251524 1.289534 48 1 0 5.229493 0.643872 -2.408092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434427 0.000000 3 F 8.741267 4.679046 0.000000 4 O 4.623876 4.273436 6.295121 0.000000 5 N 5.083542 3.605892 6.202111 2.935191 0.000000 6 N 2.562773 5.329263 8.715380 3.126952 4.786326 7 N 5.943745 4.734912 6.555645 2.780955 1.350842 8 N 7.164167 4.954522 6.384332 4.786937 2.190602 9 N 9.356667 12.831971 15.783010 9.531721 11.032996 10 C 3.868402 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106754 6.364775 2.391284 3.840160 12 C 3.680477 2.958962 6.389107 2.405964 1.448624 13 C 5.015979 2.373148 4.138110 2.419064 2.917140 14 C 3.915303 4.121490 6.391103 2.807659 5.025572 15 C 1.752094 4.146316 7.832277 3.027809 4.299474 16 C 5.225334 1.353957 3.590743 3.736922 3.469905 17 C 6.255220 3.617185 3.612230 2.745426 3.672216 18 C 2.539673 6.249370 9.971245 4.400668 5.636390 19 C 6.528655 2.335011 2.344363 4.866962 4.513538 20 C 7.397164 4.111588 2.355019 4.134264 4.671747 21 C 5.965258 3.795995 6.095390 4.204366 1.343442 22 C 1.713746 5.999310 10.143449 5.147147 5.862907 23 C 7.489794 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624603 11.129418 5.190155 6.578999 25 C 7.083948 5.361429 6.620441 4.022212 2.088780 26 C 4.709848 8.715530 12.433827 6.560323 7.713691 27 C 4.973597 8.046731 11.068385 4.897735 6.640128 28 C 6.084224 9.988003 13.536793 7.477764 8.723353 29 C 6.292200 9.408154 12.289115 6.065184 7.786601 30 C 6.770532 10.305641 13.477210 7.270500 8.761469 31 C 8.196127 11.695010 14.736586 8.493706 9.994592 32 H 2.772038 2.352295 6.060889 3.302978 4.110726 33 H 3.292283 3.891148 7.444420 2.589355 2.073134 34 H 3.408397 2.301766 6.355288 3.353323 2.059410 35 H 4.377544 4.973270 6.953530 2.516183 5.183565 36 H 4.786380 3.942318 5.459469 3.088768 5.175383 37 H 3.819856 4.631926 7.073283 3.839014 5.939216 38 H 5.213678 4.605514 6.405974 0.977034 2.440560 39 H 6.462999 4.493011 4.499416 2.319490 3.869518 40 H 6.929781 2.571504 2.608266 5.839984 5.212983 41 H 8.352817 5.195446 2.597134 4.754750 5.470592 42 H 5.868748 3.415430 6.113237 4.877754 2.132966 43 H 2.449011 6.808229 11.101780 6.192166 6.687867 44 H 8.019502 6.365053 7.119608 4.617955 3.129902 45 H 4.442809 8.692045 12.671439 7.061769 7.970949 46 H 4.898033 7.424174 10.143882 3.962482 5.976642 47 H 6.786612 10.847474 14.530952 8.518970 9.634343 48 H 7.114954 9.884680 12.409011 6.215285 8.084421 6 7 8 9 10 6 N 0.000000 7 N 5.070902 0.000000 8 N 6.939611 2.255696 0.000000 9 N 7.609534 10.634233 12.619122 0.000000 10 C 3.223548 2.977719 4.496187 10.363218 0.000000 11 C 2.493973 4.455578 5.939487 10.043631 1.562500 12 C 3.558386 2.426513 3.608685 10.387094 1.547111 13 C 4.667684 3.429263 4.403600 11.811602 1.535048 14 C 3.024193 5.381471 7.022432 10.093716 2.551651 15 C 1.297229 4.886511 6.488280 8.869277 2.556516 16 C 5.517530 4.309031 4.669802 12.910730 2.578575 17 C 5.497026 3.725156 4.736829 12.209901 2.547212 18 C 1.376749 5.972372 7.734901 6.866381 4.435155 19 C 6.848782 5.234994 5.222383 14.210219 3.868332 20 C 6.832541 4.752537 5.280438 13.565730 3.843193 21 C 6.033059 2.198800 1.322379 12.217572 3.600858 22 C 2.313937 6.467526 7.934241 7.778900 4.814401 23 C 7.394416 5.396468 5.486750 14.486439 4.333887 24 C 2.451910 6.674418 8.569324 5.396371 5.539181 25 C 6.379866 1.324081 1.352869 11.665226 4.125836 26 C 3.741733 7.859450 9.644521 4.833329 6.831512 27 C 2.825748 6.459667 8.534795 4.836368 5.589050 28 C 4.875512 8.708224 10.559768 3.510786 7.926305 29 C 4.210826 7.463958 9.553077 3.513664 6.879891 30 C 5.069505 8.536778 10.523235 2.592375 7.953552 31 C 6.464841 9.663479 11.654122 1.162900 9.269881 32 H 3.328823 4.972265 6.097744 10.936931 2.144730 33 H 2.931740 2.727348 4.165239 9.403423 2.158223 34 H 4.035028 3.302301 3.920740 11.067060 2.193609 35 H 2.790005 5.280795 7.162724 9.304274 2.824952 36 H 4.061026 5.508383 6.979654 11.054967 2.766179 37 H 3.260369 6.386675 7.983229 10.143544 3.501704 38 H 3.771062 1.927691 4.060080 9.676644 1.934087 39 H 5.267568 3.577578 4.978969 11.507539 2.704053 40 H 7.580474 6.066835 5.770926 15.048751 4.731674 41 H 7.575995 5.333839 5.874450 13.979518 4.713006 42 H 6.384540 3.228064 2.150396 12.828770 4.008291 43 H 3.357448 7.326755 8.676285 7.751872 5.834319 44 H 7.085305 2.103133 2.148642 11.821469 4.961084 45 H 4.105506 8.282545 9.911914 5.634794 7.129415 46 H 2.441786 5.708219 7.866239 5.657898 4.799437 47 H 5.843153 9.662308 11.438475 3.490120 8.908824 48 H 4.840442 7.591794 9.740594 3.495447 7.202447 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840868 4.487821 17 C 3.564622 3.644591 1.396942 3.624532 4.915840 18 C 3.674172 4.430590 5.906455 4.277753 2.220351 19 C 4.441622 4.406378 2.451469 4.858859 5.824878 20 C 4.739307 4.810588 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429757 22 C 3.914606 4.574181 6.191601 4.755695 2.439139 23 C 5.071455 5.093524 2.798980 5.190297 6.527000 24 C 4.937444 5.543372 7.039902 5.328389 3.582639 25 C 5.643583 3.476210 4.234975 6.569862 6.144496 26 C 6.169193 6.689527 8.337948 6.600708 4.730885 27 C 5.212650 5.777961 7.045870 5.373712 4.116128 28 C 7.358902 7.810971 9.438496 7.674802 5.977200 29 C 6.574466 7.043200 8.314332 6.644287 5.501769 30 C 7.539533 7.971564 9.434567 7.699990 6.305959 31 C 8.913910 9.291627 10.732732 9.006062 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831465 4.235992 3.112288 35 H 2.163327 4.173769 3.550874 1.090814 2.739573 36 H 2.172414 4.241506 2.706799 1.093046 3.441654 37 H 2.165124 4.702849 4.018021 1.093194 2.718950 38 H 3.220035 2.404579 2.743663 3.774722 3.745172 39 H 3.748194 3.875576 2.128540 3.623738 4.939886 40 H 5.154345 5.089975 3.427464 5.639891 6.465346 41 H 5.621765 5.719646 3.427543 5.384584 7.025902 42 H 5.094101 2.876377 3.923199 6.399904 5.613218 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035334 7.285575 6.982858 45 H 6.358056 6.877043 8.610105 6.906319 4.863028 46 H 4.554671 5.167792 6.194151 4.614020 3.703126 47 H 8.300479 8.719300 10.425327 8.649491 6.876041 48 H 7.036415 7.468384 8.560259 6.974966 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819227 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749318 4.310694 6.805444 4.513110 4.996266 22 C 6.654345 7.295805 1.373546 8.005635 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910147 7.797604 1.470274 9.262298 9.166512 25 C 4.891070 4.357390 7.234405 5.566054 5.089743 26 C 9.125714 9.157977 2.511752 10.491471 10.523047 27 C 8.103110 7.571857 2.480184 9.406859 8.945044 28 C 10.318577 10.149671 3.780782 11.677298 11.528207 29 C 9.422732 8.738913 3.760231 10.709519 10.101950 30 C 10.458637 9.968721 4.274034 11.783283 11.343950 31 C 11.803152 11.185464 5.703488 13.113484 12.551168 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601885 5.471381 5.750681 34 H 2.892992 4.130119 4.760259 4.172762 5.125795 35 H 4.573130 3.844170 4.086316 5.594149 4.999560 36 H 3.385462 2.992911 5.344236 4.165921 3.840259 37 H 4.555323 4.623508 4.298516 5.515390 5.570460 38 H 4.028243 2.921369 4.919085 5.086812 4.241245 39 H 3.350485 1.084195 6.610220 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924246 3.399966 1.084112 42 H 3.673527 4.796424 7.078579 4.364079 5.360500 43 H 7.572300 8.335508 2.219036 8.912431 9.585645 44 H 5.780119 4.911283 7.940743 6.351342 5.550901 45 H 9.253194 9.552986 2.745352 10.620596 10.891502 46 H 7.335030 6.607418 2.664309 8.594645 7.969978 47 H 11.252830 11.181906 4.657736 12.619994 12.558920 48 H 9.759407 8.818144 4.628111 10.991995 10.148704 21 22 23 24 25 21 C 0.000000 22 C 6.867510 0.000000 23 C 5.063313 8.846823 0.000000 24 C 7.786011 2.540562 9.801301 0.000000 25 C 2.087619 7.659421 5.630181 7.912477 0.000000 26 C 8.847636 3.033577 11.104910 1.402816 9.047190 27 C 7.918416 3.774904 9.755218 1.402566 7.686447 28 C 9.873895 4.416549 12.207278 2.425100 9.858126 29 C 9.047723 4.958017 10.988536 2.425083 8.621133 30 C 9.970228 5.223011 12.161121 2.803999 9.669399 31 C 11.190902 6.628979 13.430962 4.233473 10.738252 32 H 4.946819 4.215609 4.831421 5.688060 6.037825 33 H 3.207409 3.818873 6.134439 4.615523 3.868702 34 H 2.649754 4.587634 5.116979 6.016637 4.136122 35 H 6.394346 4.860307 5.746446 4.886341 6.514142 36 H 6.149228 5.780915 4.332970 6.391116 6.576131 37 H 7.005727 4.634504 5.942482 5.357879 7.589636 38 H 3.681412 5.662936 5.141187 5.599643 3.149104 39 H 4.699351 7.278291 3.375277 7.419472 4.306505 40 H 5.019333 8.504636 2.161953 9.976475 6.308740 41 H 5.786034 9.433602 2.144037 9.841822 5.563824 42 H 1.081225 6.933375 5.151050 8.175992 3.147224 43 H 7.604792 1.080540 9.817461 2.949980 8.465621 44 H 3.132856 8.480298 6.223486 8.477123 1.081300 45 H 9.022575 2.738778 11.351469 2.164044 9.449657 46 H 7.295093 4.034302 8.845740 2.145321 6.955574 47 H 10.738659 5.079315 13.199938 3.408909 10.783035 48 H 9.356943 5.899335 11.139322 3.408914 8.699792 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721030 2.453248 2.454568 1.429475 32 H 6.810709 6.135815 8.077099 7.514727 8.391473 33 H 5.711253 4.899714 6.804197 6.136572 6.993252 34 H 7.054663 6.459472 8.268212 7.765131 8.588243 35 H 6.218214 4.678511 7.157646 5.863377 7.011512 36 H 7.681721 6.358353 8.739052 7.596730 8.708128 37 H 6.509739 5.556626 7.608111 6.806804 7.743849 38 H 6.931568 5.233659 7.778660 6.306003 7.511925 39 H 8.809201 7.014391 9.693006 8.088981 9.378336 40 H 11.146728 10.229903 12.381619 11.559999 12.577640 41 H 11.223117 9.490935 12.155840 10.570237 11.864573 42 H 9.169168 8.471469 10.276759 9.657517 10.504946 43 H 2.928298 4.320987 4.264207 5.322739 5.305430 44 H 9.610210 8.099949 10.308276 8.911031 9.992302 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308620 3.266092 0.000000 34 H 9.947883 2.613179 1.780647 0.000000 35 H 8.253540 3.059570 4.236408 4.734749 0.000000 36 H 9.986899 2.501909 4.709841 4.536119 1.776807 37 H 9.053704 2.480241 4.848699 4.879249 1.774771 38 H 8.676343 4.034271 2.581469 3.457316 3.469740 39 H 10.526377 4.294650 4.527794 4.586461 3.524158 40 H 13.934615 4.494936 6.149071 4.652555 6.469010 41 H 13.009052 5.783253 6.605272 6.127334 5.557049 42 H 11.772415 4.907615 3.594991 2.551403 6.828956 43 H 6.640983 5.149687 4.662029 5.370422 5.916744 44 H 10.962691 6.969928 4.761704 5.188189 7.111026 45 H 4.582913 6.844982 5.921271 7.079258 6.683497 46 H 4.601503 5.562987 4.406973 5.949184 3.821485 47 H 2.673087 8.957342 7.696114 9.110823 8.177077 48 H 2.675442 8.042481 6.624581 8.287310 6.081268 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128243 4.679204 2.436523 0.000000 40 H 4.977235 6.168500 6.063167 4.950504 0.000000 41 H 4.501195 6.270264 4.793164 2.503317 4.298256 42 H 6.415363 7.181845 4.510656 5.360605 4.650395 43 H 6.817139 5.595817 6.657950 8.339776 9.342869 44 H 7.260023 8.336292 3.674930 4.696780 7.128563 45 H 7.993371 6.720330 7.462438 9.316089 11.186736 46 H 5.525639 4.944610 4.318902 5.993779 9.470376 47 H 9.725517 8.521634 8.810712 10.751658 13.286375 48 H 7.841982 7.221308 6.389049 8.062050 11.900621 41 42 43 44 45 41 H 0.000000 42 H 6.239342 0.000000 43 H 10.478927 7.598381 0.000000 44 H 5.837700 4.163681 9.288344 0.000000 45 H 11.662567 9.220999 2.269551 10.095536 0.000000 46 H 8.469980 7.912889 4.787381 7.344779 4.295206 47 H 13.207956 11.094220 4.716706 11.239971 2.456076 48 H 10.513066 10.057239 6.343988 8.868971 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740788 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382939822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.000001 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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3501 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 -0.000000345 -0.000000574 2 9 0.000000131 -0.000000813 -0.000000266 3 9 -0.000000037 0.000000154 -0.000000191 4 8 0.000000084 0.000000288 0.000000194 5 7 -0.000000260 -0.000000444 0.000000746 6 7 -0.000000079 0.000000258 -0.000000388 7 7 0.000000384 0.000000529 0.000001550 8 7 0.000000429 -0.000000023 0.000001987 9 7 -0.000000186 0.000001016 0.000000186 10 6 -0.000000027 -0.000000071 -0.000000027 11 6 0.000000115 -0.000000181 -0.000000567 12 6 0.000000048 -0.000000596 0.000000353 13 6 -0.000000031 -0.000000029 0.000000043 14 6 0.000000027 0.000000286 -0.000000877 15 6 0.000000029 -0.000000708 -0.000000529 16 6 0.000000116 -0.000000356 -0.000000215 17 6 -0.000000043 0.000000492 0.000000038 18 6 0.000000195 -0.000000086 -0.000000163 19 6 -0.000000014 -0.000000349 -0.000000280 20 6 -0.000000042 0.000000538 -0.000000034 21 6 -0.000000354 -0.000000699 0.000000828 22 6 0.000000123 -0.000001188 -0.000000632 23 6 0.000000062 0.000000104 -0.000000007 24 6 0.000000032 0.000000027 -0.000000265 25 6 -0.000001015 -0.000000623 0.000000978 26 6 0.000000034 -0.000000193 -0.000000339 27 6 -0.000000020 0.000000472 -0.000000115 28 6 -0.000000034 0.000000016 -0.000000089 29 6 -0.000000184 0.000000744 -0.000000113 30 6 -0.000000144 0.000000507 0.000000012 31 6 0.000000297 0.000000926 -0.000000099 32 1 0.000000135 -0.000000420 -0.000000659 33 1 0.000000036 -0.000000458 0.000000451 34 1 0.000000002 -0.000000804 0.000000244 35 1 0.000000072 0.000000608 -0.000000776 36 1 0.000000110 0.000000387 -0.000000923 37 1 0.000000170 0.000000193 -0.000001265 38 1 -0.000000152 0.000000505 0.000000490 39 1 -0.000000096 0.000000794 0.000000113 40 1 0.000000114 -0.000000663 -0.000000308 41 1 -0.000000072 0.000000888 0.000000044 42 1 -0.000000039 -0.000001020 0.000000957 43 1 0.000000160 -0.000001096 -0.000000594 44 1 -0.000000249 0.000000292 0.000001819 45 1 0.000000119 -0.000000563 -0.000000445 46 1 -0.000000059 0.000000660 -0.000000122 47 1 0.000000077 -0.000000095 -0.000000234 48 1 -0.000000089 0.000001138 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000090 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 40 DE= 1.05D-11 DEPred=-1.52D-11 R=-6.87D-01 Trust test=-6.87D-01 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00095 0.00226 0.00311 0.00355 0.00526 Eigenvalues --- 0.00631 0.00963 0.01291 0.01478 0.01504 Eigenvalues --- 0.01793 0.01908 0.01993 0.02049 0.02063 Eigenvalues --- 0.02126 0.02133 0.02163 0.02164 0.02174 Eigenvalues --- 0.02189 0.02201 0.02203 0.02227 0.02236 Eigenvalues --- 0.02244 0.02263 0.02270 0.02281 0.02462 Eigenvalues --- 0.02505 0.02535 0.02860 0.03016 0.03892 Eigenvalues --- 0.04846 0.04893 0.05491 0.05608 0.05665 Eigenvalues --- 0.05704 0.05815 0.06187 0.06395 0.06523 Eigenvalues --- 0.06961 0.08194 0.08299 0.09293 0.12473 Eigenvalues --- 0.14538 0.15122 0.15298 0.15968 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16012 Eigenvalues --- 0.16032 0.16081 0.16218 0.16764 0.17708 Eigenvalues --- 0.17927 0.18775 0.19660 0.22039 0.22138 Eigenvalues --- 0.22701 0.22906 0.23279 0.24024 0.24117 Eigenvalues --- 0.24404 0.24639 0.24822 0.24910 0.25044 Eigenvalues --- 0.25098 0.25624 0.25830 0.26455 0.27134 Eigenvalues --- 0.27347 0.28293 0.28788 0.29809 0.30940 Eigenvalues --- 0.31960 0.32893 0.33623 0.34451 0.34483 Eigenvalues --- 0.34497 0.34541 0.34798 0.34933 0.35190 Eigenvalues --- 0.35396 0.35416 0.35468 0.35517 0.35533 Eigenvalues --- 0.35584 0.35672 0.35811 0.35909 0.36037 Eigenvalues --- 0.36273 0.41437 0.41960 0.42386 0.42480 Eigenvalues --- 0.43015 0.44351 0.44837 0.45513 0.46246 Eigenvalues --- 0.46566 0.46707 0.47424 0.47571 0.47607 Eigenvalues --- 0.48451 0.49041 0.49449 0.50301 0.52065 Eigenvalues --- 0.53262 0.53961 0.55554 0.56527 0.60733 Eigenvalues --- 0.63686 0.65783 1.26349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.86366864D-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: 0.22767 0.77233 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 3.31098 -0.00000 0.00000 -0.00000 0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 0.00000 2.53061 R5 2.65251 0.00000 -0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 0.00000 1.84633 R7 2.55272 -0.00000 -0.00000 0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 0.00000 2.73750 R9 2.53874 0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 -0.00000 0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 -0.00000 0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 -0.00000 0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 0.00000 2.55655 R15 2.19756 -0.00000 -0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 -0.00000 0.00000 -0.00000 2.95270 R17 2.92362 0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 -0.00000 0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 -0.00000 0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 -0.00000 0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 -0.00000 0.00000 -0.00000 2.63680 R25 2.63984 0.00000 -0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 -0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 -0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 -0.00000 0.00000 -0.00000 2.04883 R32 2.59562 -0.00000 -0.00000 0.00000 -0.00000 2.59562 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 -0.00000 0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 -0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 -0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 -0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 -0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 -0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 -0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 -0.00000 0.00000 -0.00000 2.04336 R43 2.61741 0.00000 -0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R45 2.61914 0.00000 -0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 -0.00000 0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 -0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 -0.00000 0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 -0.00000 0.00000 2.09670 A4 1.90925 -0.00000 -0.00000 0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 -0.00000 0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 -0.00000 0.00000 -0.00000 1.79033 A9 1.87326 0.00000 -0.00000 0.00000 -0.00000 1.87326 A10 1.90506 0.00000 -0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 -0.00000 0.00000 1.93258 A12 1.91911 -0.00000 -0.00000 0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 -0.00000 0.00000 1.90642 A14 1.92669 0.00000 -0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 0.00000 0.00000 -0.00000 0.00000 1.93971 A16 1.97006 -0.00000 -0.00000 0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 -0.00000 0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 -0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 -0.00000 0.00000 1.90357 A20 1.87353 0.00000 -0.00000 0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 -0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 -0.00000 -0.00000 0.00000 -0.00000 1.87781 A24 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 0.00000 -0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 -0.00000 0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 -0.00000 0.00000 2.10414 A29 2.02876 0.00000 -0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 0.00000 -0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 -0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 0.00000 1.92100 A33 1.90066 -0.00000 -0.00000 0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 -0.00000 0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 -0.00000 0.00000 -0.00000 1.89204 A36 1.98156 -0.00000 -0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 -0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 -0.00000 -0.00000 0.00000 -0.00000 2.08296 A40 2.04138 0.00000 -0.00000 0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 -0.00000 0.00000 2.15885 A42 2.13419 -0.00000 -0.00000 0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 -0.00000 0.00000 2.05265 A44 2.09631 -0.00000 -0.00000 0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 -0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 -0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 -0.00000 -0.00000 0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 -0.00000 0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 -0.00000 0.00000 2.12248 A51 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 -0.00000 0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 -0.00000 0.00000 2.09297 A54 1.92886 0.00000 0.00000 -0.00000 0.00000 1.92886 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0.00000 -0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 -0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 -0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.806852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735718 2.573461 2 9 0 -3.567714 -1.080801 1.756222 3 9 0 -7.015166 -1.102652 -1.407332 4 8 0 -0.869541 0.254835 -1.276630 5 7 0 -2.101412 2.039941 0.701055 6 7 0 1.542116 -1.029970 0.243577 7 7 0 -1.792106 2.733223 -0.416292 8 7 0 -3.458183 3.759794 0.705538 9 7 0 8.625534 0.996977 -1.659493 10 6 0 -1.554068 -0.222829 -0.148142 11 6 0 -0.890935 -1.577609 0.259576 12 6 0 -1.412764 0.801641 1.002531 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803687 -2.531196 -0.935095 15 6 0 0.471256 -1.400491 0.875064 16 6 0 -3.968250 -0.876544 0.479096 17 6 0 -3.517115 -0.278012 -1.770391 18 6 0 2.642940 -0.980770 1.068928 19 6 0 -5.306171 -1.098200 0.197459 20 6 0 -4.851312 -0.488160 -2.104647 21 6 0 -3.097131 2.664161 1.352001 22 6 0 2.394492 -1.330956 2.373639 23 6 0 -5.726275 -0.895028 -1.109085 24 6 0 3.935802 -0.567074 0.504065 25 6 0 -2.635846 3.752550 -0.368690 26 6 0 5.120705 -0.612705 1.253609 27 6 0 3.993195 -0.111774 -0.821303 28 6 0 6.326432 -0.211322 0.702659 29 6 0 5.194618 0.291285 -1.382633 30 6 0 6.371499 0.245305 -0.622805 31 6 0 7.614124 0.659714 -1.195123 32 1 0 -1.539169 -2.019391 1.023186 33 1 0 -0.350883 1.020548 1.141930 34 1 0 -1.825745 0.413259 1.933565 35 1 0 -0.142110 -2.116929 -1.697049 36 1 0 -1.792074 -2.691357 -1.373488 37 1 0 -0.407295 -3.498350 -0.614844 38 1 0 -1.043315 1.214370 -1.337377 39 1 0 -2.808360 0.031743 -2.530126 40 1 0 -5.993344 -1.417631 0.971684 41 1 0 -5.213281 -0.341963 -3.116035 42 1 0 -3.514931 2.294120 2.278047 43 1 0 3.077213 -1.367811 3.210360 44 1 0 -2.648507 4.514071 -1.136242 45 1 0 5.108008 -0.972541 2.277372 46 1 0 3.076939 -0.078997 -1.400282 47 1 0 7.237932 -0.251467 1.289555 48 1 0 5.229510 0.643800 -2.408117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623872 4.273436 6.295122 0.000000 5 N 5.083534 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329263 8.715381 3.126954 4.786328 7 N 5.943738 4.734911 6.555643 2.780956 1.350842 8 N 7.164157 4.954523 6.384335 4.786940 2.190603 9 N 9.356668 12.831975 15.783014 9.531727 11.033012 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391284 3.840160 12 C 3.680469 2.958961 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121490 6.391105 2.807659 5.025572 15 C 1.752095 4.146314 7.832277 3.027809 4.299474 16 C 5.225330 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249369 9.971246 4.400669 5.636391 19 C 6.528651 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671746 21 C 5.965247 3.795996 6.095392 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147146 5.862904 23 C 7.489791 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624603 11.129420 5.190158 6.579004 25 C 7.083940 5.361428 6.620439 4.022213 2.088780 26 C 4.709848 8.715524 12.433826 6.560320 7.713678 27 C 4.973598 8.046738 11.068391 4.897747 6.640157 28 C 6.084225 9.987999 13.536794 7.477762 8.723345 29 C 6.292201 9.408162 12.289122 6.065196 7.786631 30 C 6.770533 10.305643 13.477213 7.270505 8.761481 31 C 8.196128 11.695013 14.736590 8.493712 9.994606 32 H 2.772038 2.352294 6.060889 3.302977 4.110726 33 H 3.292275 3.891147 7.444420 2.589355 2.073134 34 H 3.408388 2.301765 6.355287 3.353323 2.059409 35 H 4.377548 4.973269 6.953531 2.516182 5.183565 36 H 4.786382 3.942318 5.459471 3.088769 5.175384 37 H 3.819862 4.631927 7.073286 3.839013 5.939216 38 H 5.213674 4.605514 6.405973 0.977034 2.440562 39 H 6.462998 4.493011 4.499415 2.319491 3.869518 40 H 6.929777 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470591 42 H 5.868736 3.415433 6.113242 4.877756 2.132966 43 H 2.449010 6.808226 11.101779 6.192166 6.687865 44 H 8.019495 6.365051 7.119605 4.617956 3.129902 45 H 4.442810 8.692035 12.671437 7.061761 7.970919 46 H 4.898034 7.424187 10.143891 3.962505 5.976691 47 H 6.786612 10.847468 14.530950 8.518965 9.634326 48 H 7.114955 9.884691 12.409019 6.215302 8.084466 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609534 10.634253 12.619142 0.000000 10 C 3.223550 2.977719 4.496188 10.363224 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387105 1.547111 13 C 4.667686 3.429263 4.403602 11.811607 1.535048 14 C 3.024192 5.381471 7.022434 10.093709 2.551651 15 C 1.297229 4.886511 6.488279 8.869277 2.556516 16 C 5.517531 4.309030 4.669804 12.910734 2.578574 17 C 5.497028 3.725155 4.736832 12.209906 2.547212 18 C 1.376750 5.972374 7.734901 6.866381 4.435156 19 C 6.848783 5.234992 5.222385 14.210224 3.868332 20 C 6.832542 4.752535 5.280442 13.565735 3.843193 21 C 6.033060 2.198800 1.322379 12.217589 3.600859 22 C 2.313937 6.467524 7.934236 7.778901 4.814400 23 C 7.394418 5.396466 5.486753 14.486444 4.333887 24 C 2.451910 6.674425 8.569329 5.396371 5.539183 25 C 6.379869 1.324081 1.352869 11.665250 4.125836 26 C 3.741734 7.859438 9.644504 4.833329 6.831508 27 C 2.825746 6.459702 8.534829 4.836368 5.589061 28 C 4.875513 8.708218 10.559757 3.510786 7.926303 29 C 4.210825 7.463993 9.553114 3.513664 6.879902 30 C 5.069505 8.536793 10.523249 2.592375 7.953557 31 C 6.464841 9.663497 11.654140 1.162900 9.269886 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931742 2.727349 4.165239 9.403435 2.158223 34 H 4.035029 3.302301 3.920739 11.067070 2.193609 35 H 2.790005 5.280795 7.162726 9.304268 2.824952 36 H 4.061026 5.508384 6.979657 11.054961 2.766180 37 H 3.260366 6.386675 7.983231 10.143532 3.501704 38 H 3.771065 1.927692 4.060082 9.676656 1.934087 39 H 5.267570 3.577577 4.978971 11.507546 2.704053 40 H 7.580474 6.066834 5.770928 15.048755 4.731674 41 H 7.575997 5.333837 5.874453 13.979524 4.713006 42 H 6.384541 3.228064 2.150396 12.828784 4.008293 43 H 3.357448 7.326755 8.676281 7.751875 5.834319 44 H 7.085309 2.103133 2.148642 11.821495 4.961085 45 H 4.105509 8.282516 9.911875 5.634794 7.129406 46 H 2.441783 5.708276 7.866296 5.657898 4.799455 47 H 5.843154 9.662291 11.438451 3.490120 8.908819 48 H 4.840440 7.591847 9.740650 3.495447 7.202462 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840868 4.487820 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430591 5.906456 4.277753 2.220352 19 C 4.441622 4.406377 2.451469 4.858860 5.824877 20 C 4.739307 4.810588 2.442033 4.682426 6.167719 21 C 4.904417 2.535390 3.620230 6.122289 5.429756 22 C 3.914605 4.574178 6.191600 4.755696 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543375 7.039904 5.328388 3.582639 25 C 5.643583 3.476210 4.234974 6.569862 6.144496 26 C 6.169195 6.689517 8.337946 6.600716 4.730886 27 C 5.212648 5.777983 7.045879 5.373698 4.116127 28 C 7.358903 7.810965 9.438495 7.674807 5.977201 29 C 6.574464 7.043221 8.314340 6.644273 5.501768 30 C 7.539533 7.971573 9.434572 7.699986 6.305959 31 C 8.913910 9.291637 10.732737 9.006057 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831465 4.235992 3.112287 35 H 2.163327 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154344 5.089974 3.427464 5.639891 6.465345 41 H 5.621765 5.719645 3.427543 5.384586 7.025903 42 H 5.094101 2.876377 3.923203 6.399906 5.613216 43 H 4.949479 5.453524 7.193321 5.796520 3.499384 44 H 6.491990 4.459096 5.035333 7.285575 6.982858 45 H 6.358060 6.877020 8.610099 6.906336 4.863031 46 H 4.554667 5.167830 6.194165 4.613994 3.703124 47 H 8.300481 8.719286 10.425323 8.649501 6.876042 48 H 7.036412 7.468416 8.560272 6.974945 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749320 4.310697 6.805444 4.513113 4.996268 22 C 6.654343 7.295805 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797607 1.470274 9.262299 9.166514 25 C 4.891068 4.357389 7.234407 5.566052 5.089741 26 C 9.125711 9.157976 2.511752 10.491469 10.523047 27 C 8.103118 7.571866 2.480184 9.406866 8.945051 28 C 10.318575 10.149672 3.780782 11.677296 11.528208 29 C 9.422740 8.738921 3.760231 10.709526 10.101958 30 C 10.458640 9.968726 4.274034 11.783286 11.343955 31 C 11.803156 11.185470 5.703488 13.113488 12.551173 32 H 2.739082 3.840409 4.309393 3.964937 4.806070 33 H 4.138074 4.493651 3.601886 5.471380 5.750680 34 H 2.892991 4.130118 4.760259 4.172761 5.125794 35 H 4.573130 3.844171 4.086318 5.594149 4.999561 36 H 3.385463 2.992913 5.344236 4.165922 3.840261 37 H 4.555324 4.623509 4.298515 5.515392 5.570462 38 H 4.028243 2.921368 4.919087 5.086811 4.241244 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673531 4.796428 7.078577 4.364083 5.360504 43 H 7.572298 8.335508 2.219037 8.912429 9.585645 44 H 5.780118 4.911281 7.940747 6.351340 5.550898 45 H 9.253187 9.552983 2.745353 10.620591 10.891500 46 H 7.335042 6.607430 2.664310 8.594655 7.969988 47 H 11.252826 11.181905 4.657736 12.619990 12.558919 48 H 9.759418 8.818156 4.628111 10.992005 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063316 8.846822 0.000000 24 C 7.786015 2.540563 9.801303 0.000000 25 C 2.087619 7.659419 5.630179 7.912485 0.000000 26 C 8.847619 3.033576 11.104909 1.402817 9.047176 27 C 7.918446 3.774905 9.755224 1.402566 7.686485 28 C 9.873884 4.416549 12.207278 2.425100 9.858119 29 C 9.047755 4.958019 10.988543 2.425083 8.621172 30 C 9.970240 5.223012 12.161125 2.803999 9.669416 31 C 11.190917 6.628980 13.430967 4.233473 10.738273 32 H 4.946820 4.215609 4.831421 5.688060 6.037825 33 H 3.207408 3.818870 6.134439 4.615527 3.868703 34 H 2.649754 4.587631 5.116978 6.016640 4.136122 35 H 6.394347 4.860309 5.746446 4.886341 6.514142 36 H 6.149231 5.780916 4.332972 6.391115 6.576132 37 H 7.005729 4.634505 5.942484 5.357875 7.589636 38 H 3.681413 5.662936 5.141186 5.599648 3.149105 39 H 4.699354 7.278291 3.375277 7.419475 4.306504 40 H 5.019334 8.504633 2.161953 9.976475 6.308738 41 H 5.786036 9.433602 2.144037 9.841825 5.563822 42 H 1.081225 6.933369 5.151055 8.175994 3.147224 43 H 7.604788 1.080540 9.817460 2.949981 8.465620 44 H 3.132855 8.480297 6.223483 8.477132 1.081300 45 H 9.022539 2.738776 11.351466 2.164044 9.449624 46 H 7.295143 4.034304 8.845750 2.145321 6.955634 47 H 10.738636 5.079315 13.199936 3.408909 10.783015 48 H 9.356992 5.899337 11.139331 3.408914 8.699852 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135812 8.077100 7.514725 8.391472 33 H 5.711241 4.899740 6.804190 6.136598 6.993262 34 H 7.054653 6.459491 8.268206 7.765150 8.588251 35 H 6.218223 4.678496 7.157652 5.863363 7.011509 36 H 7.681728 6.358340 8.739057 7.596717 8.708125 37 H 6.509750 5.556602 7.608117 6.806781 7.743840 38 H 6.931563 5.233682 7.778658 6.306025 7.511935 39 H 8.809202 7.014400 9.693008 8.088990 9.378341 40 H 11.146725 10.229908 12.381617 11.560005 12.577643 41 H 11.223118 9.490942 12.155841 10.570244 11.864578 42 H 9.169150 8.471496 10.276746 9.657545 10.504955 43 H 2.928296 4.320990 4.264207 5.322743 5.305433 44 H 9.610197 8.099989 10.308270 8.911074 9.992321 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308631 3.266092 0.000000 34 H 9.947892 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236408 4.734748 0.000000 36 H 9.986894 2.501909 4.709841 4.536119 1.776806 37 H 9.053694 2.480242 4.848699 4.879250 1.774771 38 H 8.676355 4.034271 2.581471 3.457316 3.469740 39 H 10.526383 4.294651 4.527794 4.586461 3.524159 40 H 13.934619 4.494935 6.149071 4.652553 6.469010 41 H 13.009058 5.783253 6.605272 6.127334 5.557050 42 H 11.772427 4.907616 3.594989 2.551402 6.828958 43 H 6.640986 5.149686 4.662028 5.370420 5.916746 44 H 10.962715 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844986 5.921243 7.079236 6.683516 46 H 4.601503 5.562983 4.407018 5.949216 3.821455 47 H 2.673087 8.957344 7.696098 9.110810 8.177088 48 H 2.675442 8.042477 6.624618 8.287339 6.081245 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679206 2.436522 0.000000 40 H 4.977236 6.168501 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793163 2.503316 4.298257 42 H 6.415366 7.181847 4.510657 5.360608 4.650399 43 H 6.817139 5.595817 6.657951 8.339777 9.342866 44 H 7.260024 8.336292 3.674931 4.696779 7.128561 45 H 7.993387 6.720356 7.462423 9.316088 11.186730 46 H 5.525617 4.944570 4.318941 5.993793 9.470386 47 H 9.725527 8.521647 8.810704 10.751658 13.286370 48 H 7.841962 7.221274 6.389082 8.062062 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598375 0.000000 44 H 5.837697 4.163681 9.288344 0.000000 45 H 11.662567 9.220962 2.269545 10.095503 0.000000 46 H 8.469989 7.912935 4.787385 7.344843 4.295206 47 H 13.207957 11.094196 4.716704 11.239952 2.456075 48 H 10.513076 10.057283 6.343993 8.869037 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380921034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3501 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000087 -0.000000740 -0.000000547 2 9 0.000000117 -0.000000828 -0.000000239 3 9 0.000000027 0.000000163 -0.000000162 4 8 -0.000000031 0.000000427 0.000000167 5 7 -0.000000049 -0.000000330 0.000000666 6 7 0.000000051 0.000000066 -0.000000331 7 7 -0.000000047 0.000000202 0.000001403 8 7 -0.000000071 -0.000000126 0.000001685 9 7 -0.000000096 0.000001046 0.000000151 10 6 0.000000016 -0.000000014 -0.000000000 11 6 0.000000096 -0.000000174 -0.000000534 12 6 -0.000000027 -0.000000424 0.000000395 13 6 0.000000022 0.000000007 -0.000000047 14 6 0.000000092 0.000000303 -0.000000893 15 6 0.000000162 -0.000000408 -0.000000555 16 6 0.000000033 -0.000000380 -0.000000189 17 6 -0.000000058 0.000000475 0.000000014 18 6 0.000000019 -0.000000192 -0.000000451 19 6 0.000000045 -0.000000344 -0.000000228 20 6 -0.000000044 0.000000524 0.000000014 21 6 -0.000000120 -0.000000856 0.000001049 22 6 0.000000184 -0.000000890 -0.000000586 23 6 0.000000006 0.000000121 -0.000000143 24 6 0.000000015 0.000000022 -0.000000293 25 6 -0.000000369 -0.000000323 0.000001217 26 6 0.000000033 -0.000000222 -0.000000338 27 6 -0.000000026 0.000000493 -0.000000103 28 6 0.000000048 0.000000049 -0.000000204 29 6 -0.000000107 0.000000767 -0.000000024 30 6 -0.000000060 0.000000543 -0.000000049 31 6 -0.000000044 0.000000819 0.000000052 32 1 0.000000109 -0.000000452 -0.000000658 33 1 -0.000000038 -0.000000469 0.000000426 34 1 0.000000035 -0.000000810 0.000000243 35 1 0.000000049 0.000000605 -0.000000739 36 1 0.000000097 0.000000406 -0.000000905 37 1 0.000000156 0.000000202 -0.000001243 38 1 -0.000000111 0.000000405 0.000000506 39 1 -0.000000087 0.000000780 0.000000138 40 1 0.000000093 -0.000000663 -0.000000310 41 1 -0.000000070 0.000000881 0.000000063 42 1 -0.000000074 -0.000001017 0.000001009 43 1 0.000000164 -0.000001058 -0.000000545 44 1 -0.000000272 0.000000307 0.000001789 45 1 0.000000115 -0.000000599 -0.000000470 46 1 -0.000000016 0.000000677 -0.000000065 47 1 0.000000053 -0.000000126 -0.000000262 48 1 -0.000000104 0.000001154 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000498 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 0.000000033 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 41 DE= 1.86D-11 DEPred=-2.81D-11 R=-6.64D-01 Trust test=-6.64D-01 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 ITU= 0 Eigenvalues --- 0.00109 0.00262 0.00302 0.00365 0.00523 Eigenvalues --- 0.00570 0.00962 0.01273 0.01473 0.01494 Eigenvalues --- 0.01795 0.01905 0.01995 0.02048 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02165 0.02174 Eigenvalues --- 0.02187 0.02202 0.02205 0.02223 0.02234 Eigenvalues --- 0.02243 0.02262 0.02269 0.02282 0.02466 Eigenvalues --- 0.02505 0.02529 0.02850 0.02912 0.03886 Eigenvalues --- 0.04852 0.04893 0.05485 0.05608 0.05654 Eigenvalues --- 0.05702 0.05821 0.06189 0.06398 0.06524 Eigenvalues --- 0.06957 0.08189 0.08292 0.09290 0.12466 Eigenvalues --- 0.14490 0.15134 0.15301 0.15967 0.15992 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16032 0.16078 0.16207 0.16720 0.17722 Eigenvalues --- 0.17898 0.18792 0.19884 0.22039 0.22134 Eigenvalues --- 0.22706 0.22918 0.23237 0.23991 0.24118 Eigenvalues --- 0.24386 0.24642 0.24815 0.24905 0.25043 Eigenvalues --- 0.25105 0.25632 0.25824 0.26450 0.27014 Eigenvalues --- 0.27344 0.28292 0.28803 0.29803 0.30933 Eigenvalues --- 0.31966 0.32946 0.33671 0.34445 0.34470 Eigenvalues --- 0.34484 0.34543 0.34806 0.34933 0.35184 Eigenvalues --- 0.35395 0.35416 0.35473 0.35517 0.35529 Eigenvalues --- 0.35584 0.35666 0.35805 0.35907 0.36046 Eigenvalues --- 0.36286 0.41324 0.41881 0.42333 0.42458 Eigenvalues --- 0.43003 0.44335 0.44796 0.45511 0.46269 Eigenvalues --- 0.46488 0.46662 0.47433 0.47570 0.47604 Eigenvalues --- 0.48428 0.49050 0.49437 0.50287 0.51969 Eigenvalues --- 0.53264 0.53859 0.55503 0.56522 0.60695 Eigenvalues --- 0.63654 0.65808 1.26273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.70980684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77378 0.22622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 -0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 -0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 -0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 -0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 -0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 -0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 -0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 -0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 -0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 -0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 -0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 -0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 -0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 -0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 -0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 -0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.390703D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735705 2.573465 2 9 0 -3.567714 -1.080802 1.756222 3 9 0 -7.015165 -1.102658 -1.407333 4 8 0 -0.869542 0.254837 -1.276629 5 7 0 -2.101415 2.039943 0.701055 6 7 0 1.542116 -1.029966 0.243578 7 7 0 -1.792107 2.733225 -0.416291 8 7 0 -3.458187 3.759794 0.705537 9 7 0 8.625538 0.996967 -1.659495 10 6 0 -1.554068 -0.222828 -0.148141 11 6 0 -0.890934 -1.577607 0.259577 12 6 0 -1.412766 0.801643 1.002531 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803684 -2.531194 -0.935093 15 6 0 0.471256 -1.400485 0.875065 16 6 0 -3.968250 -0.876545 0.479096 17 6 0 -3.517115 -0.278013 -1.770391 18 6 0 2.642941 -0.980765 1.068929 19 6 0 -5.306171 -1.098203 0.197459 20 6 0 -4.851311 -0.488163 -2.104648 21 6 0 -3.097136 2.664160 1.352000 22 6 0 2.394492 -1.330950 2.373640 23 6 0 -5.726274 -0.895032 -1.109085 24 6 0 3.935803 -0.567073 0.504065 25 6 0 -2.635852 3.752549 -0.368692 26 6 0 5.120708 -0.612716 1.253606 27 6 0 3.993194 -0.111765 -0.821300 28 6 0 6.326436 -0.211335 0.702655 29 6 0 5.194619 0.291292 -1.382630 30 6 0 6.371501 0.245300 -0.622806 31 6 0 7.614127 0.659707 -1.195124 32 1 0 -1.539168 -2.019389 1.023187 33 1 0 -0.350886 1.020551 1.141932 34 1 0 -1.825748 0.413261 1.933565 35 1 0 -0.142108 -2.116926 -1.697048 36 1 0 -1.792071 -2.691358 -1.373486 37 1 0 -0.407289 -3.498346 -0.614842 38 1 0 -1.043317 1.214372 -1.337377 39 1 0 -2.808360 0.031743 -2.530126 40 1 0 -5.993343 -1.417636 0.971684 41 1 0 -5.213281 -0.341966 -3.116035 42 1 0 -3.514936 2.294119 2.278045 43 1 0 3.077213 -1.367804 3.210361 44 1 0 -2.648512 4.514070 -1.136243 45 1 0 5.108011 -0.972559 2.277366 46 1 0 3.076938 -0.078978 -1.400276 47 1 0 7.237937 -0.251490 1.289549 48 1 0 5.229509 0.643813 -2.408112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623869 4.273435 6.295122 0.000000 5 N 5.083527 3.605892 6.202111 2.935192 0.000000 6 N 2.562773 5.329263 8.715380 3.126954 4.786329 7 N 5.943731 4.734912 6.555647 2.780957 1.350842 8 N 7.164149 4.954524 6.384337 4.786940 2.190603 9 N 9.356668 12.831977 15.783016 9.531730 11.033019 10 C 3.868395 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680462 2.958961 6.389107 2.405964 1.448624 13 C 5.015973 2.373148 4.138111 2.419064 2.917140 14 C 3.915309 4.121489 6.391105 2.807659 5.025572 15 C 1.752095 4.146313 7.832276 3.027808 4.299472 16 C 5.225327 1.353957 3.590743 3.736922 3.469905 17 C 6.255216 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249369 9.971246 4.400669 5.636392 19 C 6.528649 2.335011 2.344363 4.866963 4.513538 20 C 7.397160 4.111588 2.355019 4.134266 4.671747 21 C 5.965240 3.795996 6.095391 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147146 5.862904 23 C 7.489789 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624604 11.129421 5.190159 6.579007 25 C 7.083933 5.361428 6.620438 4.022213 2.088780 26 C 4.709848 8.715526 12.433827 6.560322 7.713687 27 C 4.973597 8.046738 11.068391 4.897747 6.640156 28 C 6.084225 9.988001 13.536795 7.477765 8.723355 29 C 6.292200 9.408162 12.289122 6.065196 7.786632 30 C 6.770533 10.305645 13.477214 7.270507 8.761487 31 C 8.196128 11.695015 14.736592 8.493715 9.994614 32 H 2.772039 2.352293 6.060888 3.302977 4.110726 33 H 3.292266 3.891146 7.444420 2.589355 2.073134 34 H 3.408382 2.301764 6.355286 3.353323 2.059409 35 H 4.377551 4.973269 6.953530 2.516181 5.183564 36 H 4.786384 3.942318 5.459471 3.088770 5.175386 37 H 3.819866 4.631927 7.073286 3.839013 5.939216 38 H 5.213670 4.605514 6.405974 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319492 3.869518 40 H 6.929775 2.571504 2.608266 5.839984 5.212983 41 H 8.352814 5.195446 2.597134 4.754751 5.470592 42 H 5.868729 3.415432 6.113240 4.877755 2.132966 43 H 2.449010 6.808226 11.101779 6.192166 6.687865 44 H 8.019488 6.365052 7.119606 4.617956 3.129902 45 H 4.442810 8.692037 12.671438 7.061765 7.970932 46 H 4.898033 7.424185 10.143890 3.962502 5.976684 47 H 6.786613 10.847471 14.530952 8.518969 9.634338 48 H 7.114954 9.884691 12.409020 6.215302 8.084464 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609534 10.634260 12.619152 0.000000 10 C 3.223550 2.977720 4.496189 10.363227 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558389 2.426513 3.608686 10.387111 1.547111 13 C 4.667686 3.429265 4.403603 11.811610 1.535048 14 C 3.024191 5.381473 7.022434 10.093706 2.551651 15 C 1.297229 4.886510 6.488278 8.869277 2.556515 16 C 5.517531 4.309032 4.669805 12.910736 2.578574 17 C 5.497029 3.725158 4.736833 12.209909 2.547212 18 C 1.376749 5.972374 7.734902 6.866381 4.435157 19 C 6.848782 5.234995 5.222387 14.210226 3.868332 20 C 6.832542 4.752539 5.280443 13.565737 3.843193 21 C 6.033061 2.198800 1.322379 12.217598 3.600858 22 C 2.313936 6.467523 7.934236 7.778901 4.814400 23 C 7.394417 5.396470 5.486755 14.486446 4.333887 24 C 2.451910 6.674428 8.569333 5.396371 5.539185 25 C 6.379870 1.324081 1.352869 11.665260 4.125836 26 C 3.741734 7.859446 9.644515 4.833329 6.831511 27 C 2.825746 6.459700 8.534828 4.836369 5.589061 28 C 4.875512 8.708227 10.559769 3.510786 7.926306 29 C 4.210825 7.463993 9.553115 3.513664 6.879903 30 C 5.069505 8.536798 10.523257 2.592375 7.953559 31 C 6.464841 9.663504 11.654149 1.162900 9.269889 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931742 2.727349 4.165239 9.403442 2.158223 34 H 4.035030 3.302301 3.920739 11.067076 2.193609 35 H 2.790004 5.280796 7.162725 9.304265 2.824952 36 H 4.061025 5.508387 6.979659 11.054958 2.766181 37 H 3.260364 6.386676 7.983231 10.143525 3.501704 38 H 3.771065 1.927693 4.060082 9.676661 1.934087 39 H 5.267571 3.577580 4.978972 11.507548 2.704053 40 H 7.580473 6.066836 5.770930 15.048757 4.731673 41 H 7.575997 5.333840 5.874454 13.979526 4.713006 42 H 6.384542 3.228064 2.150396 12.828793 4.008292 43 H 3.357448 7.326754 8.676281 7.751874 5.834319 44 H 7.085309 2.103133 2.148642 11.821506 4.961084 45 H 4.105508 8.282528 9.911890 5.634794 7.129410 46 H 2.441784 5.708267 7.866287 5.657898 4.799453 47 H 5.843154 9.662303 11.438467 3.490120 8.908823 48 H 4.840441 7.591844 9.740648 3.495447 7.202462 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840868 4.487819 17 C 3.564623 3.644591 1.396942 3.624534 4.915840 18 C 3.674173 4.430592 5.906456 4.277752 2.220352 19 C 4.441621 4.406377 2.451469 4.858860 5.824877 20 C 4.739307 4.810588 2.442033 4.682427 6.167718 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.526999 24 C 4.937444 5.543378 7.039905 5.328385 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169194 6.689524 8.337948 6.600711 4.730885 27 C 5.212648 5.777982 7.045879 5.373698 4.116127 28 C 7.358903 7.810973 9.438497 7.674801 5.977201 29 C 6.574464 7.043223 8.314341 6.644272 5.501768 30 C 7.539533 7.971578 9.434573 7.699982 6.305959 31 C 8.913910 9.291643 10.732739 9.006054 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550873 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623741 4.939887 40 H 5.154344 5.089974 3.427464 5.639891 6.465344 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923201 6.399906 5.613215 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035333 7.285575 6.982857 45 H 6.358058 6.877029 8.610102 6.906329 4.863030 46 H 4.554668 5.167825 6.194164 4.613998 3.703125 47 H 8.300480 8.719296 10.425326 8.649494 6.876042 48 H 7.036413 7.468415 8.560272 6.974946 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424611 0.000000 21 C 3.749320 4.310696 6.805445 4.513112 4.996267 22 C 6.654343 7.295805 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797608 1.470274 9.262299 9.166515 25 C 4.891068 4.357387 7.234409 5.566051 5.089739 26 C 9.125712 9.157978 2.511752 10.491470 10.523049 27 C 8.103118 7.571866 2.480184 9.406866 8.945051 28 C 10.318577 10.149674 3.780782 11.677298 11.528210 29 C 9.422740 8.738922 3.760231 10.709526 10.101959 30 C 10.458641 9.968728 4.274034 11.783287 11.343957 31 C 11.803158 11.185472 5.703488 13.113490 12.551175 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138073 4.493651 3.601887 5.471380 5.750681 34 H 2.892991 4.130118 4.760261 4.172761 5.125794 35 H 4.573129 3.844171 4.086317 5.594148 4.999560 36 H 3.385463 2.992915 5.344235 4.165922 3.840263 37 H 4.555325 4.623511 4.298512 5.515393 5.570463 38 H 4.028243 2.921368 4.919088 5.086811 4.241245 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399965 1.084112 42 H 3.673530 4.796426 7.078579 4.364082 5.360502 43 H 7.572298 8.335508 2.219036 8.912429 9.585645 44 H 5.780118 4.911281 7.940748 6.351340 5.550898 45 H 9.253189 9.552985 2.745352 10.620593 10.891501 46 H 7.335040 6.607430 2.664309 8.594654 7.969988 47 H 11.252828 11.181908 4.657736 12.619993 12.558921 48 H 9.759418 8.818157 4.628111 10.992005 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786019 2.540563 9.801304 0.000000 25 C 2.087619 7.659420 5.630178 7.912489 0.000000 26 C 8.847630 3.033577 11.104911 1.402816 9.047188 27 C 7.918445 3.774905 9.755224 1.402566 7.686484 28 C 9.873896 4.416549 12.207279 2.425100 9.858132 29 C 9.047756 4.958018 10.988544 2.425083 8.621174 30 C 9.970247 5.223012 12.161127 2.803999 9.669425 31 C 11.190926 6.628980 13.430969 4.233473 10.738283 32 H 4.946819 4.215609 4.831421 5.688059 6.037824 33 H 3.207409 3.818869 6.134439 4.615531 3.868704 34 H 2.649754 4.587632 5.116977 6.016644 4.136121 35 H 6.394346 4.860309 5.746446 4.886339 6.514140 36 H 6.149231 5.780915 4.332973 6.391113 6.576132 37 H 7.005728 4.634503 5.942485 5.357870 7.589635 38 H 3.681413 5.662936 5.141186 5.599651 3.149105 39 H 4.699353 7.278292 3.375277 7.419477 4.306502 40 H 5.019334 8.504633 2.161953 9.976476 6.308737 41 H 5.786035 9.433602 2.144037 9.841826 5.563820 42 H 1.081225 6.933370 5.151053 8.175998 3.147224 43 H 7.604790 1.080540 9.817460 2.949981 8.465621 44 H 3.132855 8.480297 6.223483 8.477136 1.081300 45 H 9.022553 2.738776 11.351467 2.164044 9.449639 46 H 7.295136 4.034304 8.845749 2.145321 6.955626 47 H 10.738652 5.079315 13.199938 3.408909 10.783032 48 H 9.356990 5.899336 11.139332 3.408914 8.699849 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711249 4.899740 6.804199 6.136599 6.993268 34 H 7.054660 6.459491 8.268214 7.765152 8.588256 35 H 6.218218 4.678497 7.157647 5.863363 7.011506 36 H 7.681723 6.358341 8.739052 7.596717 8.708122 37 H 6.509740 5.556601 7.608107 6.806778 7.743833 38 H 6.931569 5.233681 7.778665 6.306026 7.511940 39 H 8.809204 7.014401 9.693011 8.088991 9.378344 40 H 11.146726 10.229908 12.381619 11.560005 12.577644 41 H 11.223119 9.490942 12.155843 10.570245 11.864580 42 H 9.169161 8.471496 10.276758 9.657547 10.504963 43 H 2.928297 4.320990 4.264207 5.322742 5.305432 44 H 9.610208 8.099988 10.308283 8.911075 9.992330 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308638 3.266091 0.000000 34 H 9.947898 2.613179 1.780647 0.000000 35 H 8.253532 3.059570 4.236408 4.734748 0.000000 36 H 9.986891 2.501908 4.709841 4.536120 1.776806 37 H 9.053687 2.480243 4.848697 4.879250 1.774771 38 H 8.676360 4.034271 2.581472 3.457317 3.469739 39 H 10.526386 4.294651 4.527795 4.586461 3.524159 40 H 13.934620 4.494934 6.149070 4.652552 6.469010 41 H 13.009060 5.783253 6.605272 6.127333 5.557050 42 H 11.772436 4.907615 3.594989 2.551402 6.828957 43 H 6.640986 5.149686 4.662027 5.370421 5.916746 44 H 10.962725 6.969927 4.761706 5.188189 7.111025 45 H 4.582913 6.844984 5.921254 7.079245 6.683509 46 H 4.601503 5.562985 4.407012 5.949212 3.821460 47 H 2.673087 8.957342 7.696109 9.110820 8.177082 48 H 2.675442 8.042478 6.624617 8.287338 6.081247 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810021 0.000000 39 H 3.128248 4.679207 2.436523 0.000000 40 H 4.977236 6.168502 6.063166 4.950504 0.000000 41 H 4.501199 6.270267 4.793164 2.503316 4.298257 42 H 6.415366 7.181847 4.510657 5.360607 4.650398 43 H 6.817138 5.595815 6.657951 8.339778 9.342866 44 H 7.260025 8.336292 3.674930 4.696778 7.128561 45 H 7.993380 6.720343 7.462430 9.316090 11.186731 46 H 5.525621 4.944575 4.318936 5.993793 9.470385 47 H 9.725520 8.521635 8.810712 10.751661 13.286372 48 H 7.841964 7.221274 6.389081 8.062063 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478928 7.598377 0.000000 44 H 5.837697 4.163681 9.288344 0.000000 45 H 11.662568 9.220977 2.269546 10.095518 0.000000 46 H 8.469989 7.912928 4.787384 7.344834 4.295206 47 H 13.207959 11.094212 4.716705 11.239969 2.456075 48 H 10.513077 10.057281 6.343992 8.869034 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381155979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1673 1515. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2074. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3090 380. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000251 -0.000001241 -0.000000789 2 9 0.000000074 -0.000000827 -0.000000293 3 9 -0.000000007 0.000000159 -0.000000165 4 8 -0.000000079 0.000000431 0.000000124 5 7 -0.000000036 -0.000000289 0.000000997 6 7 0.000000128 -0.000000152 -0.000000496 7 7 -0.000000407 -0.000000212 0.000000695 8 7 -0.000000496 -0.000000783 0.000001237 9 7 -0.000000083 0.000001038 0.000000147 10 6 -0.000000022 -0.000000074 0.000000039 11 6 0.000000048 -0.000000067 -0.000000515 12 6 -0.000000032 -0.000000440 0.000000370 13 6 0.000000006 0.000000054 -0.000000131 14 6 0.000000122 0.000000292 -0.000000867 15 6 -0.000000023 -0.000000129 -0.000000302 16 6 0.000000013 -0.000000404 -0.000000106 17 6 -0.000000007 0.000000465 0.000000075 18 6 0.000000091 -0.000000405 -0.000000385 19 6 0.000000117 -0.000000339 -0.000000165 20 6 -0.000000074 0.000000521 -0.000000003 21 6 0.000000006 -0.000000540 0.000001248 22 6 0.000000085 -0.000000506 -0.000000416 23 6 0.000000021 0.000000135 -0.000000177 24 6 0.000000070 -0.000000010 -0.000000287 25 6 0.000000206 0.000000409 0.000001919 26 6 0.000000126 -0.000000200 -0.000000325 27 6 -0.000000005 0.000000522 -0.000000170 28 6 0.000000022 0.000000071 -0.000000269 29 6 0.000000038 0.000000770 0.000000031 30 6 0.000000001 0.000000557 -0.000000095 31 6 -0.000000224 0.000000784 0.000000129 32 1 0.000000153 -0.000000469 -0.000000682 33 1 -0.000000035 -0.000000411 0.000000411 34 1 0.000000035 -0.000000796 0.000000228 35 1 0.000000053 0.000000621 -0.000000736 36 1 0.000000082 0.000000425 -0.000000894 37 1 0.000000147 0.000000199 -0.000001230 38 1 -0.000000101 0.000000461 0.000000530 39 1 -0.000000065 0.000000786 0.000000121 40 1 0.000000087 -0.000000664 -0.000000319 41 1 -0.000000080 0.000000884 0.000000050 42 1 -0.000000035 -0.000000993 0.000000961 43 1 0.000000144 -0.000000990 -0.000000560 44 1 -0.000000265 0.000000252 0.000001759 45 1 0.000000100 -0.000000573 -0.000000469 46 1 -0.000000053 0.000000654 -0.000000092 47 1 0.000000023 -0.000000109 -0.000000268 48 1 -0.000000119 0.000001133 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000050 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 42 DE= -1.46D-11 DEPred=-4.39D-12 R= 3.31D+00 Trust test= 3.31D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= -1 0 Eigenvalues --- 0.00103 0.00252 0.00308 0.00360 0.00526 Eigenvalues --- 0.00591 0.00961 0.01285 0.01479 0.01493 Eigenvalues --- 0.01798 0.01918 0.02001 0.02049 0.02063 Eigenvalues --- 0.02126 0.02133 0.02163 0.02169 0.02174 Eigenvalues --- 0.02189 0.02202 0.02205 0.02226 0.02235 Eigenvalues --- 0.02244 0.02263 0.02269 0.02283 0.02464 Eigenvalues --- 0.02505 0.02542 0.02872 0.02935 0.03886 Eigenvalues --- 0.04863 0.04895 0.05483 0.05612 0.05649 Eigenvalues --- 0.05705 0.05828 0.06207 0.06366 0.06516 Eigenvalues --- 0.06958 0.08186 0.08297 0.09293 0.12486 Eigenvalues --- 0.14475 0.15157 0.15278 0.15968 0.15992 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16032 0.16078 0.16212 0.16731 0.17701 Eigenvalues --- 0.17910 0.18789 0.19854 0.22040 0.22132 Eigenvalues --- 0.22703 0.22898 0.23252 0.24011 0.24118 Eigenvalues --- 0.24394 0.24640 0.24820 0.24903 0.25039 Eigenvalues --- 0.25096 0.25634 0.25829 0.26418 0.27070 Eigenvalues --- 0.27332 0.28281 0.28814 0.29793 0.30898 Eigenvalues --- 0.31970 0.32925 0.33639 0.34454 0.34481 Eigenvalues --- 0.34489 0.34540 0.34807 0.34966 0.35194 Eigenvalues --- 0.35394 0.35416 0.35464 0.35516 0.35532 Eigenvalues --- 0.35583 0.35669 0.35812 0.35907 0.36039 Eigenvalues --- 0.36268 0.41339 0.41874 0.42363 0.42493 Eigenvalues --- 0.43006 0.44378 0.44856 0.45519 0.46258 Eigenvalues --- 0.46599 0.46702 0.47431 0.47571 0.47612 Eigenvalues --- 0.48441 0.49093 0.49439 0.50285 0.52059 Eigenvalues --- 0.53254 0.53883 0.55484 0.56557 0.60784 Eigenvalues --- 0.63618 0.65767 1.26281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-6.87691081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03267938D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 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-0.00000 -0.00000 0.01444 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12797 D105 3.13657 -0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.123912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735717 2.573459 2 9 0 -3.567716 -1.080800 1.756220 3 9 0 -7.015164 -1.102649 -1.407339 4 8 0 -0.869540 0.254842 -1.276627 5 7 0 -2.101414 2.039940 0.701064 6 7 0 1.542117 -1.029972 0.243574 7 7 0 -1.792112 2.733225 -0.416282 8 7 0 -3.458193 3.759786 0.705552 9 7 0 8.625538 0.996965 -1.659497 10 6 0 -1.554067 -0.222826 -0.148141 11 6 0 -0.890935 -1.577608 0.259573 12 6 0 -1.412763 0.801641 1.002535 13 6 0 -3.035294 -0.462270 -0.472183 14 6 0 -0.803686 -2.531191 -0.935100 15 6 0 0.471257 -1.400491 0.875061 16 6 0 -3.968250 -0.876541 0.479094 17 6 0 -3.517112 -0.278009 -1.770393 18 6 0 2.642941 -0.980770 1.068926 19 6 0 -5.306171 -1.098197 0.197455 20 6 0 -4.851308 -0.488156 -2.104651 21 6 0 -3.097136 2.664154 1.352012 22 6 0 2.394492 -1.330953 2.373638 23 6 0 -5.726273 -0.895025 -1.109089 24 6 0 3.935804 -0.567075 0.504063 25 6 0 -2.635856 3.752550 -0.368676 26 6 0 5.120702 -0.612682 1.253617 27 6 0 3.993201 -0.111802 -0.821314 28 6 0 6.326430 -0.211300 0.702666 29 6 0 5.194625 0.291254 -1.382645 30 6 0 6.371501 0.245298 -0.622808 31 6 0 7.614127 0.659705 -1.195126 32 1 0 -1.539169 -2.019392 1.023182 33 1 0 -0.350883 1.020549 1.141933 34 1 0 -1.825742 0.413256 1.933570 35 1 0 -0.142109 -2.116922 -1.697054 36 1 0 -1.792073 -2.691351 -1.373493 37 1 0 -0.407294 -3.498345 -0.614852 38 1 0 -1.043318 1.214377 -1.337372 39 1 0 -2.808356 0.031747 -2.530126 40 1 0 -5.993345 -1.417629 0.971679 41 1 0 -5.213276 -0.341958 -3.116039 42 1 0 -3.514933 2.294108 2.278057 43 1 0 3.077211 -1.367808 3.210359 44 1 0 -2.648520 4.514072 -1.136226 45 1 0 5.108000 -0.972493 2.277387 46 1 0 3.076949 -0.079043 -1.400298 47 1 0 7.237925 -0.251425 1.289569 48 1 0 5.229521 0.643748 -2.408136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623870 4.273435 6.295121 0.000000 5 N 5.083529 3.605886 6.202110 2.935192 0.000000 6 N 2.562773 5.329266 8.715380 3.126955 4.786333 7 N 5.943736 4.734904 6.555638 2.780957 1.350842 8 N 7.164152 4.954510 6.384326 4.786940 2.190603 9 N 9.356668 12.831978 15.783013 9.531728 11.033021 10 C 3.868396 2.901291 5.673027 1.403647 2.478074 11 C 2.836043 3.106755 6.364775 2.391284 3.840160 12 C 3.680465 2.958960 6.389108 2.405963 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917139 14 C 3.915308 4.121492 6.391102 2.807660 5.025572 15 C 1.752095 4.146317 7.832276 3.027808 4.299474 16 C 5.225330 1.353957 3.590742 3.736922 3.469901 17 C 6.255216 3.617185 3.612230 2.745427 3.672218 18 C 2.539673 6.249371 9.971245 4.400668 5.636392 19 C 6.528652 2.335011 2.344363 4.866963 4.513535 20 C 7.397161 4.111588 2.355019 4.134265 4.671748 21 C 5.965242 3.795985 6.095388 4.204368 1.343442 22 C 1.713746 5.999309 10.143447 5.147143 5.862900 23 C 7.489791 3.592197 1.339141 4.993808 5.003027 24 C 3.981609 7.624606 11.129420 5.190157 6.579008 25 C 7.083937 5.361418 6.620431 4.022214 2.088780 26 C 4.709848 8.715524 12.433824 6.560315 7.713668 27 C 4.973598 8.046745 11.068392 4.897754 6.640178 28 C 6.084225 9.987999 13.536792 7.477758 8.723339 29 C 6.292201 9.408168 12.289122 6.065201 7.786651 30 C 6.770533 10.305646 13.477212 7.270506 8.761488 31 C 8.196128 11.695016 14.736589 8.493713 9.994615 32 H 2.772039 2.352297 6.060888 3.302977 4.110725 33 H 3.292272 3.891148 7.444421 2.589352 2.073134 34 H 3.408381 2.301766 6.355292 3.353323 2.059409 35 H 4.377550 4.973271 6.953528 2.516183 5.183566 36 H 4.786384 3.942320 5.459468 3.088771 5.175384 37 H 3.819865 4.631930 7.073283 3.839014 5.939216 38 H 5.213673 4.605511 6.405969 0.977034 2.440563 39 H 6.462996 4.493011 4.499415 2.319491 3.869522 40 H 6.929779 2.571504 2.608266 5.839984 5.212978 41 H 8.352814 5.195446 2.597134 4.754750 5.470594 42 H 5.868728 3.415421 6.113241 4.877755 2.132966 43 H 2.449010 6.808227 11.101778 6.192163 6.687860 44 H 8.019493 6.365041 7.119595 4.617957 3.129902 45 H 4.442810 8.692031 12.671434 7.061753 7.970898 46 H 4.898035 7.424197 10.143893 3.962518 5.976727 47 H 6.786612 10.847466 14.530948 8.518959 9.634312 48 H 7.114955 9.884700 12.409021 6.215312 8.084497 6 7 8 9 10 6 N 0.000000 7 N 5.070913 0.000000 8 N 6.939619 2.255696 0.000000 9 N 7.609533 10.634266 12.619160 0.000000 10 C 3.223551 2.977719 4.496186 10.363226 0.000000 11 C 2.493973 4.455579 5.939486 10.043630 1.562501 12 C 3.558391 2.426513 3.608685 10.387110 1.547112 13 C 4.667686 3.429259 4.403597 11.811608 1.535048 14 C 3.024190 5.381472 7.022432 10.093706 2.551651 15 C 1.297229 4.886514 6.488280 8.869277 2.556516 16 C 5.517532 4.309024 4.669794 12.910736 2.578574 17 C 5.497027 3.725154 4.736830 12.209905 2.547212 18 C 1.376750 5.972378 7.734905 6.866381 4.435156 19 C 6.848784 5.234986 5.222374 14.210225 3.868332 20 C 6.832541 4.752533 5.280438 13.565734 3.843193 21 C 6.033065 2.198800 1.322379 12.217601 3.600857 22 C 2.313936 6.467523 7.934234 7.778902 4.814398 23 C 7.394417 5.396462 5.486745 14.486444 4.333887 24 C 2.451910 6.674432 8.569336 5.396371 5.539184 25 C 6.379877 1.324081 1.352869 11.665267 4.125835 26 C 3.741736 7.859431 9.644496 4.833329 6.831505 27 C 2.825745 6.459728 8.534858 4.836368 5.589068 28 C 4.875514 8.708215 10.559753 3.510786 7.926300 29 C 4.210824 7.464019 9.553143 3.513664 6.879908 30 C 5.069505 8.536804 10.523263 2.592375 7.953558 31 C 6.464841 9.663510 11.654156 1.162900 9.269888 32 H 3.328823 4.972264 6.097741 10.936930 2.144730 33 H 2.931746 2.727350 4.165241 9.403440 2.158223 34 H 4.035030 3.302301 3.920739 11.067072 2.193610 35 H 2.790003 5.280797 7.162725 9.304265 2.824952 36 H 4.061024 5.508383 6.979654 11.054958 2.766180 37 H 3.260363 6.386676 7.983228 10.143528 3.501704 38 H 3.771070 1.927694 4.060083 9.676663 1.934086 39 H 5.267569 3.577579 4.978974 11.507544 2.704053 40 H 7.580475 6.066826 5.770914 15.048757 4.731674 41 H 7.575995 5.333836 5.874451 13.979521 4.713006 42 H 6.384543 3.228064 2.150396 12.828794 4.008290 43 H 3.357448 7.326753 8.676278 7.751876 5.834316 44 H 7.085317 2.103133 2.148642 11.821516 4.961083 45 H 4.105511 8.282497 9.911852 5.634793 7.129399 46 H 2.441780 5.708319 7.866340 5.657898 4.799467 47 H 5.843156 9.662280 11.438438 3.490120 8.908814 48 H 4.840439 7.591886 9.740694 3.495447 7.202472 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531070 3.902970 3.078116 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564621 3.644592 1.396942 3.624531 4.915839 18 C 3.674173 4.430590 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858860 5.824878 20 C 4.739306 4.810590 2.442033 4.682423 6.167717 21 C 4.904415 2.535389 3.620226 6.122287 5.429755 22 C 3.914605 4.574174 6.191598 4.755698 2.439139 23 C 5.071455 5.093525 2.798980 5.190296 6.527000 24 C 4.937444 5.543377 7.039904 5.328387 3.582640 25 C 5.643583 3.476210 4.234970 6.569861 6.144498 26 C 6.169196 6.689508 8.337943 6.600723 4.730887 27 C 5.212647 5.777997 7.045883 5.373688 4.116127 28 C 7.358905 7.810959 9.438492 7.674811 5.977202 29 C 6.574463 7.043235 8.314344 6.644264 5.501768 30 C 7.539533 7.971576 9.434572 7.699983 6.305959 31 C 8.913910 9.291641 10.732737 9.006054 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796540 1.093134 3.465572 4.139318 2.570714 34 H 2.763995 1.090055 2.831468 4.235992 3.112286 35 H 2.163328 4.173769 3.550873 1.090814 2.739574 36 H 2.172414 4.241507 2.706799 1.093046 3.441654 37 H 2.165123 4.702849 4.018021 1.093194 2.718949 38 H 3.220036 2.404581 2.743659 3.774722 3.745175 39 H 3.748193 3.875579 2.128540 3.623736 4.939885 40 H 5.154346 5.089975 3.427464 5.639892 6.465346 41 H 5.621763 5.719648 3.427543 5.384581 7.025901 42 H 5.094098 2.876375 3.923200 6.399903 5.613214 43 H 4.949479 5.453519 7.193319 5.796521 3.499383 44 H 6.491989 4.459096 5.035328 7.285575 6.982860 45 H 6.358063 6.877002 8.610094 6.906349 4.863033 46 H 4.554665 5.167855 6.194173 4.613976 3.703123 47 H 8.300483 8.719275 10.425319 8.649509 6.876043 48 H 7.036410 7.468436 8.560278 6.974931 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819227 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153406 2.424612 0.000000 21 C 3.749313 4.310697 6.805445 4.513106 4.996268 22 C 6.654343 7.295803 1.373546 8.005633 8.559614 23 C 2.369243 2.387137 8.648402 1.387380 1.386452 24 C 7.910149 7.797606 1.470274 9.262300 9.166513 25 C 4.891060 4.357387 7.234411 5.566043 5.089737 26 C 9.125709 9.157973 2.511752 10.491467 10.523044 27 C 8.103123 7.571867 2.480184 9.406869 8.945051 28 C 10.318574 10.149669 3.780783 11.677295 11.528205 29 C 9.422744 8.738923 3.760231 10.709529 10.101958 30 C 10.458641 9.968725 4.274034 11.783287 11.343953 31 C 11.803157 11.185469 5.703488 13.113489 12.551171 32 H 2.739083 3.840408 4.309393 3.964938 4.806068 33 H 4.138074 4.493651 3.601887 5.471381 5.750681 34 H 2.892995 4.130123 4.760257 4.172765 5.125799 35 H 4.573130 3.844167 4.086318 5.594148 4.999557 36 H 3.385463 2.992910 5.344236 4.165921 3.840258 37 H 4.555325 4.623506 4.298515 5.515392 5.570458 38 H 4.028240 2.921365 4.919090 5.086807 4.241241 39 H 3.350485 1.084195 6.610220 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924246 3.399966 1.084112 42 H 3.673525 4.796429 7.078576 4.364078 5.360506 43 H 7.572297 8.335505 2.219037 8.912428 9.585642 44 H 5.780108 4.911278 7.940752 6.351329 5.550892 45 H 9.253183 9.552978 2.745353 10.620588 10.891495 46 H 7.335050 6.607435 2.664309 8.594661 7.969991 47 H 11.252823 11.181900 4.657736 12.619988 12.558915 48 H 9.759425 8.818159 4.628111 10.992010 10.148716 21 22 23 24 25 21 C 0.000000 22 C 6.867501 0.000000 23 C 5.063312 8.846821 0.000000 24 C 7.786019 2.540563 9.801303 0.000000 25 C 2.087619 7.659418 5.630172 7.912493 0.000000 26 C 8.847609 3.033576 11.104907 1.402817 9.047169 27 C 7.918469 3.774906 9.755226 1.402567 7.686514 28 C 9.873878 4.416549 12.207276 2.425100 9.858116 29 C 9.047779 4.958020 10.988545 2.425083 8.621203 30 C 9.970249 5.223012 12.161125 2.803999 9.669430 31 C 11.190928 6.628980 13.430966 4.233473 10.738289 32 H 4.946816 4.215610 4.831421 5.688060 6.037822 33 H 3.207410 3.818866 6.134439 4.615529 3.868704 34 H 2.649753 4.587625 5.116983 6.016639 4.136121 35 H 6.394347 4.860311 5.746444 4.886340 6.514143 36 H 6.149228 5.780917 4.332970 6.391115 6.576130 37 H 7.005726 4.634508 5.942482 5.357874 7.589636 38 H 3.681414 5.662935 5.141182 5.599653 3.149107 39 H 4.699357 7.278288 3.375277 7.419473 4.306506 40 H 5.019326 8.504635 2.161953 9.976477 6.308727 41 H 5.786038 9.433599 2.144037 9.841823 5.563820 42 H 1.081225 6.933362 5.151054 8.175996 3.147224 43 H 7.604783 1.080540 9.817459 2.949981 8.465618 44 H 3.132855 8.480297 6.223474 8.477141 1.081300 45 H 9.022515 2.738775 11.351463 2.164044 9.449603 46 H 7.295181 4.034305 8.845753 2.145320 6.955680 47 H 10.738622 5.079314 13.199933 3.408909 10.783003 48 H 9.357028 5.899338 11.139334 3.408915 8.699897 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810713 6.135811 8.077101 7.514723 8.391472 33 H 5.711230 4.899757 6.804183 6.136613 6.993266 34 H 7.054642 6.459502 8.268198 7.765161 8.588252 35 H 6.218230 4.678485 7.157656 5.863353 7.011506 36 H 7.681734 6.358331 8.739061 7.596709 8.708122 37 H 6.509759 5.556587 7.608124 6.806767 7.743836 38 H 6.931559 5.233698 7.778656 6.306040 7.511942 39 H 8.809197 7.014401 9.693004 8.088990 9.378339 40 H 11.146725 10.229913 12.381617 11.560009 12.577644 41 H 11.223114 9.490941 12.155838 10.570243 11.864575 42 H 9.169139 8.471516 10.276739 9.657566 10.504962 43 H 2.928295 4.320992 4.264206 5.322745 5.305434 44 H 9.610191 8.100021 10.308268 8.911108 9.992338 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308636 3.266093 0.000000 34 H 9.947894 2.613179 1.780647 0.000000 35 H 8.253532 3.059570 4.236408 4.734749 0.000000 36 H 9.986891 2.501908 4.709841 4.536120 1.776806 37 H 9.053689 2.480242 4.848699 4.879249 1.774771 38 H 8.676361 4.034271 2.581471 3.457317 3.469741 39 H 10.526381 4.294649 4.527794 4.586465 3.524154 40 H 13.934620 4.494937 6.149072 4.652557 6.469011 41 H 13.009055 5.783251 6.605272 6.127339 5.557045 42 H 11.772436 4.907610 3.594989 2.551401 6.828956 43 H 6.640987 5.149686 4.662024 5.370413 5.916747 44 H 10.962734 6.969925 4.761706 5.188189 7.111027 45 H 4.582913 6.844990 5.921223 7.079216 6.683528 46 H 4.601502 5.562981 4.407048 5.949236 3.821434 47 H 2.673087 8.957346 7.696085 9.110796 8.177096 48 H 2.675442 8.042476 6.624641 8.287356 6.081229 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128242 4.679202 2.436520 0.000000 40 H 4.977236 6.168503 6.063162 4.950504 0.000000 41 H 4.501193 6.270262 4.793160 2.503316 4.298256 42 H 6.415363 7.181843 4.510658 5.360612 4.650392 43 H 6.817141 5.595820 6.657950 8.339774 9.342867 44 H 7.260022 8.336292 3.674932 4.696780 7.128548 45 H 7.993399 6.720376 7.462413 9.316082 11.186728 46 H 5.525600 4.944543 4.318969 5.993797 9.470392 47 H 9.725534 8.521660 8.810698 10.751652 13.286369 48 H 7.841949 7.221252 6.389105 8.062065 11.900636 41 42 43 44 45 41 H 0.000000 42 H 6.239350 0.000000 43 H 10.478924 7.598368 0.000000 44 H 5.837693 4.163681 9.288343 0.000000 45 H 11.662563 9.220937 2.269541 10.095483 0.000000 46 H 8.469990 7.912968 4.787387 7.344892 4.295206 47 H 13.207952 11.094180 4.716703 11.239940 2.456075 48 H 10.513075 10.057314 6.343995 8.869087 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381780109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3569. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3569. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2434 770. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 -0.000000036 -0.000000546 -0.000000603 2 9 0.000000106 -0.000000825 -0.000000259 3 9 -0.000000105 0.000000145 -0.000000200 4 8 -0.000000041 0.000000378 0.000000094 5 7 -0.000000412 -0.000000394 0.000000790 6 7 -0.000000019 0.000000113 -0.000000175 7 7 0.000000261 0.000000415 0.000001443 8 7 0.000000271 -0.000000110 0.000001855 9 7 -0.000000214 0.000000998 0.000000203 10 6 0.000000079 -0.000000067 0.000000130 11 6 0.000000137 -0.000000153 -0.000000525 12 6 0.000000057 -0.000000481 0.000000249 13 6 -0.000000098 -0.000000010 -0.000000151 14 6 0.000000053 0.000000249 -0.000000933 15 6 0.000000237 -0.000000454 -0.000000586 16 6 0.000000147 -0.000000378 -0.000000108 17 6 -0.000000015 0.000000505 0.000000064 18 6 0.000000014 -0.000000087 -0.000000447 19 6 -0.000000091 -0.000000342 -0.000000309 20 6 -0.000000119 0.000000507 -0.000000000 21 6 -0.000000080 -0.000000856 0.000000927 22 6 0.000000231 -0.000001050 -0.000000583 23 6 0.000000223 0.000000143 -0.000000063 24 6 0.000000060 0.000000010 -0.000000292 25 6 -0.000000734 -0.000000506 0.000001051 26 6 0.000000024 -0.000000175 -0.000000412 27 6 -0.000000099 0.000000463 -0.000000056 28 6 -0.000000132 -0.000000047 -0.000000067 29 6 -0.000000186 0.000000750 0.000000003 30 6 -0.000000098 0.000000529 -0.000000047 31 6 0.000000321 0.000000963 -0.000000127 32 1 0.000000135 -0.000000469 -0.000000621 33 1 -0.000000013 -0.000000434 0.000000456 34 1 -0.000000015 -0.000000843 0.000000251 35 1 0.000000046 0.000000617 -0.000000730 36 1 0.000000102 0.000000397 -0.000000920 37 1 0.000000151 0.000000199 -0.000001262 38 1 -0.000000050 0.000000472 0.000000509 39 1 -0.000000077 0.000000781 0.000000153 40 1 0.000000128 -0.000000669 -0.000000290 41 1 -0.000000073 0.000000881 0.000000068 42 1 -0.000000125 -0.000000984 0.000000997 43 1 0.000000202 -0.000001075 -0.000000566 44 1 -0.000000273 0.000000323 0.000001791 45 1 0.000000125 -0.000000638 -0.000000448 46 1 -0.000000023 0.000000705 -0.000000079 47 1 0.000000115 -0.000000142 -0.000000246 48 1 -0.000000098 0.000001192 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001855 RMS 0.000000513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000073 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 43 DE= -4.55D-13 DEPred=-1.12D-11 R= 4.05D-02 Trust test= 4.05D-02 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 -1 0 Eigenvalues --- 0.00115 0.00261 0.00294 0.00360 0.00522 Eigenvalues --- 0.00588 0.00960 0.01277 0.01479 0.01491 Eigenvalues --- 0.01796 0.01916 0.01999 0.02048 0.02063 Eigenvalues --- 0.02126 0.02135 0.02163 0.02166 0.02175 Eigenvalues --- 0.02188 0.02202 0.02206 0.02223 0.02234 Eigenvalues --- 0.02244 0.02262 0.02269 0.02283 0.02462 Eigenvalues --- 0.02506 0.02550 0.02872 0.03106 0.03885 Eigenvalues --- 0.04848 0.04895 0.05473 0.05603 0.05633 Eigenvalues --- 0.05697 0.05828 0.06216 0.06363 0.06513 Eigenvalues --- 0.06949 0.08179 0.08291 0.09292 0.12477 Eigenvalues --- 0.14464 0.15149 0.15268 0.15966 0.15992 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16009 Eigenvalues --- 0.16032 0.16078 0.16211 0.16733 0.17699 Eigenvalues --- 0.17895 0.18786 0.19932 0.22040 0.22124 Eigenvalues --- 0.22704 0.22890 0.23244 0.24012 0.24112 Eigenvalues --- 0.24384 0.24641 0.24816 0.24904 0.25044 Eigenvalues --- 0.25096 0.25639 0.25826 0.26445 0.27055 Eigenvalues --- 0.27323 0.28293 0.28815 0.29801 0.30889 Eigenvalues --- 0.31961 0.32942 0.33634 0.34452 0.34481 Eigenvalues --- 0.34485 0.34536 0.34809 0.34959 0.35193 Eigenvalues --- 0.35395 0.35416 0.35470 0.35517 0.35535 Eigenvalues --- 0.35583 0.35668 0.35811 0.35905 0.36036 Eigenvalues --- 0.36275 0.41378 0.41933 0.42365 0.42428 Eigenvalues --- 0.43008 0.44386 0.44834 0.45515 0.46265 Eigenvalues --- 0.46549 0.46676 0.47425 0.47572 0.47607 Eigenvalues --- 0.48422 0.49107 0.49431 0.50280 0.52055 Eigenvalues --- 0.53251 0.53850 0.55491 0.56558 0.60758 Eigenvalues --- 0.63622 0.65791 1.26300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.30597833D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14997587D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00001 -0.00001 0.00645 D2 3.12353 -0.00000 0.00000 -0.00001 -0.00001 3.12352 D3 -0.00457 0.00000 0.00000 0.00001 0.00001 -0.00456 D4 3.13224 0.00000 0.00000 -0.00001 -0.00001 3.13223 D5 -2.78681 0.00000 0.00000 0.00001 0.00001 -2.78680 D6 -0.70752 0.00000 0.00000 0.00001 0.00001 -0.70751 D7 1.41694 0.00000 0.00000 0.00001 0.00001 1.41695 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00001 -0.00001 0.00073 D10 -0.99324 -0.00000 0.00000 -0.00001 -0.00001 -0.99325 D11 1.09057 -0.00000 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-0.00000 -0.00337 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000402 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-4.047857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735697 2.573474 2 9 0 -3.567714 -1.080791 1.756229 3 9 0 -7.015166 -1.102666 -1.407325 4 8 0 -0.869541 0.254823 -1.276633 5 7 0 -2.101410 2.039946 0.701037 6 7 0 1.542115 -1.029966 0.243584 7 7 0 -1.792097 2.733221 -0.416313 8 7 0 -3.458181 3.759799 0.705500 9 7 0 8.625530 0.996990 -1.659489 10 6 0 -1.554068 -0.222832 -0.148141 11 6 0 -0.890935 -1.577608 0.259587 12 6 0 -1.412764 0.801648 1.002523 13 6 0 -3.035296 -0.462279 -0.472180 14 6 0 -0.803686 -2.531204 -0.935076 15 6 0 0.471255 -1.400484 0.875074 16 6 0 -3.968250 -0.876543 0.479101 17 6 0 -3.517115 -0.278027 -1.770390 18 6 0 2.642940 -0.980765 1.068933 19 6 0 -5.306171 -1.098201 0.197466 20 6 0 -4.851312 -0.488177 -2.104645 21 6 0 -3.097134 2.664170 1.351972 22 6 0 2.394494 -1.330945 2.373646 23 6 0 -5.726275 -0.895039 -1.109079 24 6 0 3.935802 -0.567072 0.504068 25 6 0 -2.635841 3.752546 -0.368725 26 6 0 5.120720 -0.612792 1.253582 27 6 0 3.993177 -0.111686 -0.821271 28 6 0 6.326447 -0.211405 0.702633 29 6 0 5.194600 0.291377 -1.382600 30 6 0 6.371496 0.245312 -0.622801 31 6 0 7.614121 0.659724 -1.195119 32 1 0 -1.539169 -2.019385 1.023201 33 1 0 -0.350884 1.020555 1.141923 34 1 0 -1.825748 0.413274 1.933560 35 1 0 -0.142109 -2.116943 -1.697033 36 1 0 -1.792073 -2.691370 -1.373468 37 1 0 -0.407293 -3.498355 -0.614817 38 1 0 -1.043312 1.214359 -1.337386 39 1 0 -2.808360 0.031723 -2.530127 40 1 0 -5.993343 -1.417628 0.971694 41 1 0 -5.213282 -0.341987 -3.116033 42 1 0 -3.514939 2.294136 2.278018 43 1 0 3.077215 -1.367789 3.210367 44 1 0 -2.648498 4.514061 -1.136282 45 1 0 5.108035 -0.972706 2.277317 46 1 0 3.076910 -0.078844 -1.400227 47 1 0 7.237959 -0.251620 1.289504 48 1 0 5.229479 0.643961 -2.408061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434420 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623872 4.273435 6.295122 0.000000 5 N 5.083533 3.605895 6.202112 2.935191 0.000000 6 N 2.562773 5.329261 8.715380 3.126952 4.786324 7 N 5.943734 4.734917 6.555653 2.780956 1.350842 8 N 7.164157 4.954527 6.384336 4.786937 2.190603 9 N 9.356667 12.831972 15.783014 9.531725 11.033000 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364776 2.391284 3.840160 12 C 3.680468 2.958962 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917141 14 C 3.915306 4.121489 6.391105 2.807659 5.025572 15 C 1.752094 4.146313 7.832276 3.027808 4.299472 16 C 5.225329 1.353957 3.590743 3.736922 3.469907 17 C 6.255218 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249368 9.971245 4.400669 5.636392 19 C 6.528651 2.335011 2.344363 4.866963 4.513540 20 C 7.397162 4.111588 2.355019 4.134266 4.671747 21 C 5.965249 3.795998 6.095388 4.204365 1.343442 22 C 1.713746 5.999309 10.143449 5.147148 5.862908 23 C 7.489791 3.592197 1.339141 4.993808 5.003029 24 C 3.981608 7.624602 11.129420 5.190157 6.579003 25 C 7.083939 5.361432 6.620443 4.022210 2.088780 26 C 4.709848 8.715536 12.433830 6.560334 7.713722 27 C 4.973596 8.046723 11.068384 4.897726 6.640101 28 C 6.084224 9.988008 13.536798 7.477774 8.723380 29 C 6.292198 9.408147 12.289115 6.065177 7.786579 30 C 6.770531 10.305641 13.477212 7.270503 8.761473 31 C 8.196127 11.695010 14.736590 8.493710 9.994597 32 H 2.772039 2.352293 6.060888 3.302978 4.110727 33 H 3.292272 3.891147 7.444420 2.589356 2.073134 34 H 3.408389 2.301765 6.355285 3.353323 2.059410 35 H 4.377548 4.973268 6.953532 2.516181 5.183563 36 H 4.786382 3.942318 5.459472 3.088769 5.175386 37 H 3.819862 4.631926 7.073287 3.839013 5.939216 38 H 5.213671 4.605515 6.405977 0.977034 2.440560 39 H 6.462999 4.493011 4.499416 2.319491 3.869516 40 H 6.929776 2.571504 2.608266 5.839984 5.212985 41 H 8.352816 5.195446 2.597134 4.754751 5.470592 42 H 5.868740 3.415432 6.113232 4.877752 2.132966 43 H 2.449012 6.808228 11.101780 6.192167 6.687867 44 H 8.019492 6.365057 7.119613 4.617953 3.129902 45 H 4.442809 8.692055 12.671443 7.061785 7.971000 46 H 4.898031 7.424159 10.143878 3.962460 5.976587 47 H 6.786613 10.847484 14.530958 8.518985 9.634386 48 H 7.114952 9.884669 12.409010 6.215272 8.084381 6 7 8 9 10 6 N 0.000000 7 N 5.070899 0.000000 8 N 6.939609 2.255696 0.000000 9 N 7.609534 10.634235 12.619127 0.000000 10 C 3.223548 2.977721 4.496187 10.363221 0.000000 11 C 2.493973 4.455579 5.939487 10.043631 1.562500 12 C 3.558386 2.426513 3.608685 10.387099 1.547111 13 C 4.667684 3.429269 4.403601 11.811606 1.535048 14 C 3.024192 5.381473 7.022433 10.093713 2.551651 15 C 1.297229 4.886508 6.488277 8.869278 2.556515 16 C 5.517529 4.309037 4.669806 12.910732 2.578574 17 C 5.497028 3.725161 4.736828 12.209906 2.547212 18 C 1.376749 5.972370 7.734902 6.866381 4.435156 19 C 6.848781 5.235001 5.222388 14.210222 3.868332 20 C 6.832542 4.752543 5.280439 13.565735 3.843193 21 C 6.033058 2.198800 1.322379 12.217579 3.600857 22 C 2.313937 6.467524 7.934242 7.778899 4.814402 23 C 7.394416 5.396476 5.486753 14.486443 4.333887 24 C 2.451909 6.674419 8.569327 5.396371 5.539183 25 C 6.379864 1.324081 1.352869 11.665232 4.125835 26 C 3.741730 7.859478 9.644558 4.833329 6.831522 27 C 2.825750 6.459635 8.534763 4.836369 5.589042 28 C 4.875510 8.708250 10.559802 3.510786 7.926314 29 C 4.210828 7.463930 9.553049 3.513664 6.879885 30 C 5.069505 8.536779 10.523239 2.592375 7.953555 31 C 6.464841 9.663481 11.654127 1.162900 9.269884 32 H 3.328823 4.972267 6.097746 10.936931 2.144730 33 H 2.931739 2.727347 4.165240 9.403429 2.158223 34 H 4.035029 3.302301 3.920740 11.067066 2.193609 35 H 2.790004 5.280795 7.162723 9.304272 2.824952 36 H 4.061025 5.508388 6.979657 11.054965 2.766180 37 H 3.260366 6.386676 7.983230 10.143538 3.501704 38 H 3.771060 1.927692 4.060079 9.676648 1.934087 39 H 5.267570 3.577582 4.978966 11.507545 2.704053 40 H 7.580472 6.066843 5.770932 15.048753 4.731673 41 H 7.575997 5.333845 5.874449 13.979524 4.713006 42 H 6.384541 3.228064 2.150396 12.828778 4.008290 43 H 3.357448 7.326752 8.676285 7.751869 5.834320 44 H 7.085302 2.103133 2.148642 11.821474 4.961084 45 H 4.105500 8.282594 9.911976 5.634795 7.129430 46 H 2.441792 5.708155 7.866174 5.657899 4.799418 47 H 5.843151 9.662350 11.438529 3.490120 8.908838 48 H 4.840445 7.591746 9.740542 3.495447 7.202436 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101742 1.395333 3.840868 4.487819 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674172 4.430592 5.906456 4.277750 2.220351 19 C 4.441621 4.406377 2.451469 4.858860 5.824876 20 C 4.739308 4.810588 2.442033 4.682428 6.167719 21 C 4.904416 2.535390 3.620226 6.122287 5.429755 22 C 3.914606 4.574183 6.191602 4.755694 2.439139 23 C 5.071455 5.093524 2.798980 5.190299 6.526999 24 C 4.937443 5.543375 7.039904 5.328386 3.582639 25 C 5.643582 3.476210 4.234975 6.569860 6.144493 26 C 6.169189 6.689551 8.337956 6.600691 4.730882 27 C 5.212652 5.777942 7.045865 5.373725 4.116130 28 C 7.358900 7.810992 9.438503 7.674786 5.977199 29 C 6.574468 7.043185 8.314328 6.644297 5.501770 30 C 7.539533 7.971568 9.434570 7.699987 6.305959 31 C 8.913911 9.291632 10.732735 9.006060 7.716909 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570709 34 H 2.763996 1.090055 2.831463 4.235993 3.112287 35 H 2.163327 4.173768 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404579 2.743664 3.774721 3.745170 39 H 3.748196 3.875576 2.128540 3.623742 4.939888 40 H 5.154343 5.089974 3.427464 5.639891 6.465343 41 H 5.621766 5.719645 3.427543 5.384587 7.025903 42 H 5.094100 2.876377 3.923196 6.399904 5.613217 43 H 4.949479 5.453526 7.193323 5.796518 3.499384 44 H 6.491989 4.459096 5.035336 7.285574 6.982854 45 H 6.358049 6.877082 8.610116 6.906289 4.863024 46 H 4.554677 5.167751 6.194139 4.614051 3.703129 47 H 8.300476 8.719331 10.425338 8.649469 6.876039 48 H 7.036419 7.468357 8.560252 6.974987 6.131837 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749319 4.310690 6.805447 4.513111 4.996262 22 C 6.654344 7.295807 1.373546 8.005634 8.559618 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797607 1.470274 9.262298 9.166514 25 C 4.891072 4.357387 7.234406 5.566056 5.089741 26 C 9.125720 9.157984 2.511751 10.491476 10.523053 27 C 8.103105 7.571855 2.480184 9.406855 8.945043 28 C 10.318583 10.149679 3.780782 11.677303 11.528213 29 C 9.422728 8.738912 3.760230 10.709516 10.101951 30 C 10.458638 9.968725 4.274033 11.783284 11.343954 31 C 11.803154 11.185469 5.703488 13.113487 12.551172 32 H 2.739081 3.840410 4.309392 3.964936 4.806070 33 H 4.138073 4.493651 3.601887 5.471380 5.750681 34 H 2.892990 4.130117 4.760262 4.172760 5.125793 35 H 4.573129 3.844172 4.086315 5.594149 4.999562 36 H 3.385463 2.992916 5.344234 4.165923 3.840264 37 H 4.555324 4.623511 4.298511 5.515392 5.570464 38 H 4.028245 2.921371 4.919085 5.086814 4.241248 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673526 4.796419 7.078583 4.364076 5.360494 43 H 7.572299 8.335509 2.219036 8.912430 9.585646 44 H 5.780123 4.911283 7.940744 6.351347 5.550902 45 H 9.253203 9.552995 2.745350 10.620603 10.891508 46 H 7.335018 6.607410 2.664310 8.594636 7.969973 47 H 11.252840 11.181917 4.657735 12.620002 12.558928 48 H 9.759399 8.818140 4.628111 10.991989 10.148702 21 22 23 24 25 21 C 0.000000 22 C 6.867513 0.000000 23 C 5.063311 8.846823 0.000000 24 C 7.786016 2.540562 9.801303 0.000000 25 C 2.087619 7.659422 5.630182 7.912481 0.000000 26 C 8.847671 3.033578 11.104915 1.402816 9.047226 27 C 7.918388 3.774901 9.755216 1.402566 7.686415 28 C 9.873927 4.416549 12.207283 2.425100 9.858160 29 C 9.047700 4.958015 10.988535 2.425082 8.621105 30 C 9.970234 5.223010 12.161124 2.803999 9.669404 31 C 11.190909 6.628978 13.430966 4.233473 10.738258 32 H 4.946819 4.215609 4.831421 5.688059 6.037825 33 H 3.207410 3.818873 6.134439 4.615527 3.868703 34 H 2.649754 4.587637 5.116976 6.016642 4.136122 35 H 6.394344 4.860306 5.746447 4.886338 6.514139 36 H 6.149229 5.780914 4.332973 6.391113 6.576132 37 H 7.005727 4.634500 5.942485 5.357872 7.589635 38 H 3.681410 5.662936 5.141189 5.599645 3.149102 39 H 4.699346 7.278293 3.375277 7.419475 4.306500 40 H 5.019334 8.504634 2.161953 9.976474 6.308743 41 H 5.786029 9.433603 2.144037 9.841825 5.563821 42 H 1.081225 6.933379 5.151045 8.175998 3.147224 43 H 7.604795 1.080540 9.817461 2.949979 8.465621 44 H 3.132855 8.480298 6.223489 8.477126 1.081300 45 H 9.022633 2.738780 11.351475 2.164043 9.449717 46 H 7.295036 4.034299 8.845734 2.145321 6.955507 47 H 10.738709 5.079316 13.199945 3.408909 10.783088 48 H 9.356900 5.899332 11.139319 3.408914 8.699739 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810705 6.135817 8.077095 7.514729 8.391472 33 H 5.711282 4.899690 6.804222 6.136555 6.993257 34 H 7.054686 6.459456 8.268233 7.765119 8.588248 35 H 6.218196 4.678526 7.157631 5.863389 7.011510 36 H 7.681704 6.358365 8.739037 7.596740 8.708126 37 H 6.509709 5.556644 7.608085 6.806818 7.743842 38 H 6.931587 5.233641 7.778678 6.305989 7.511929 39 H 8.809209 7.014390 9.693015 8.088981 9.378341 40 H 11.146732 10.229898 12.381623 11.559995 12.577641 41 H 11.223122 9.490936 12.155846 10.570239 11.864578 42 H 9.169204 8.471445 10.276791 9.657496 10.504953 43 H 2.928300 4.320983 4.264207 5.322735 5.305428 44 H 9.610246 8.099915 10.308311 8.911000 9.992306 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148124 3.873443 1.084846 3.407390 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308625 3.266091 0.000000 34 H 9.947888 2.613180 1.780647 0.000000 35 H 8.253538 3.059570 4.236407 4.734748 0.000000 36 H 9.986897 2.501909 4.709841 4.536120 1.776807 37 H 9.053698 2.480242 4.848697 4.879250 1.774771 38 H 8.676347 4.034271 2.581470 3.457315 3.469739 39 H 10.526383 4.294651 4.527795 4.586459 3.524161 40 H 13.934617 4.494934 6.149070 4.652552 6.469010 41 H 13.009058 5.783254 6.605272 6.127332 5.557052 42 H 11.772423 4.907615 3.594992 2.551403 6.828955 43 H 6.640981 5.149687 4.662029 5.370425 5.916744 44 H 10.962696 6.969928 4.761705 5.188189 7.111023 45 H 4.582914 6.844974 5.921317 7.079297 6.683468 46 H 4.601503 5.562993 4.406924 5.949149 3.821521 47 H 2.673088 8.957337 7.696151 9.110855 8.177055 48 H 2.675442 8.042485 6.624550 8.287287 6.081292 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810021 0.000000 39 H 3.128249 4.679208 2.436525 0.000000 40 H 4.977236 6.168501 6.063169 4.950504 0.000000 41 H 4.501200 6.270269 4.793167 2.503317 4.298257 42 H 6.415363 7.181846 4.510654 5.360599 4.650394 43 H 6.817138 5.595815 6.657950 8.339779 9.342867 44 H 7.260025 8.336291 3.674928 4.696777 7.128569 45 H 7.993342 6.720282 7.462466 9.316099 11.186742 46 H 5.525668 4.944653 4.318861 5.993772 9.470367 47 H 9.725496 8.521596 8.810738 10.751669 13.286381 48 H 7.842003 7.221337 6.389023 8.062047 11.900615 41 42 43 44 45 41 H 0.000000 42 H 6.239335 0.000000 43 H 10.478929 7.598385 0.000000 44 H 5.837700 4.163681 9.288343 0.000000 45 H 11.662573 9.221059 2.269560 10.095596 0.000000 46 H 8.469977 7.912837 4.787375 7.344709 4.295205 47 H 13.207964 11.094270 4.716708 11.240026 2.456077 48 H 10.513067 10.057199 6.343983 8.868913 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627395 0.0596697 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0384053236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1349 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2568 2080. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000313 -0.000001259 -0.000000685 2 9 0.000000105 -0.000000836 -0.000000196 3 9 0.000000053 0.000000167 -0.000000158 4 8 -0.000000026 0.000000364 0.000000201 5 7 -0.000000058 -0.000000286 0.000000999 6 7 0.000000053 -0.000000147 -0.000000506 7 7 -0.000000428 -0.000000211 0.000000647 8 7 -0.000000523 -0.000000896 0.000001342 9 7 -0.000000129 0.000001031 0.000000159 10 6 -0.000000066 -0.000000049 -0.000000109 11 6 0.000000000 -0.000000076 -0.000000550 12 6 -0.000000006 -0.000000470 0.000000408 13 6 0.000000050 0.000000046 -0.000000049 14 6 0.000000127 0.000000317 -0.000000853 15 6 0.000000042 -0.000000135 -0.000000425 16 6 0.000000019 -0.000000367 -0.000000250 17 6 -0.000000039 0.000000455 0.000000053 18 6 0.000000095 -0.000000407 -0.000000342 19 6 0.000000093 -0.000000349 -0.000000170 20 6 0.000000002 0.000000540 -0.000000011 21 6 -0.000000077 -0.000000374 0.000001238 22 6 0.000000045 -0.000000533 -0.000000431 23 6 -0.000000076 0.000000117 -0.000000162 24 6 0.000000081 -0.000000021 -0.000000250 25 6 0.000000266 0.000000419 0.000001913 26 6 0.000000125 -0.000000180 -0.000000302 27 6 0.000000031 0.000000504 -0.000000239 28 6 0.000000041 0.000000105 -0.000000308 29 6 0.000000074 0.000000752 0.000000014 30 6 -0.000000030 0.000000561 -0.000000090 31 6 -0.000000195 0.000000768 0.000000138 32 1 0.000000148 -0.000000459 -0.000000665 33 1 0.000000012 -0.000000423 0.000000421 34 1 0.000000014 -0.000000794 0.000000257 35 1 0.000000046 0.000000611 -0.000000730 36 1 0.000000089 0.000000425 -0.000000889 37 1 0.000000151 0.000000203 -0.000001234 38 1 -0.000000138 0.000000498 0.000000496 39 1 -0.000000086 0.000000788 0.000000119 40 1 0.000000082 -0.000000663 -0.000000316 41 1 -0.000000080 0.000000883 0.000000058 42 1 -0.000000001 -0.000001016 0.000000931 43 1 0.000000127 -0.000001002 -0.000000555 44 1 -0.000000265 0.000000258 0.000001753 45 1 0.000000107 -0.000000523 -0.000000457 46 1 -0.000000062 0.000000643 -0.000000095 47 1 0.000000010 -0.000000094 -0.000000262 48 1 -0.000000117 0.000001116 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000068 Search for a local minimum. Step number 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 44 DE= 3.64D-12 DEPred=-4.05D-11 R=-8.99D-02 Trust test=-8.99D-02 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 -1 0 Eigenvalues --- 0.00118 0.00228 0.00310 0.00354 0.00528 Eigenvalues --- 0.00593 0.00962 0.01276 0.01479 0.01498 Eigenvalues --- 0.01797 0.01931 0.02000 0.02050 0.02063 Eigenvalues --- 0.02126 0.02133 0.02163 0.02166 0.02175 Eigenvalues --- 0.02191 0.02201 0.02204 0.02228 0.02238 Eigenvalues --- 0.02244 0.02263 0.02269 0.02284 0.02464 Eigenvalues --- 0.02505 0.02564 0.02883 0.03196 0.03887 Eigenvalues --- 0.04860 0.04897 0.05492 0.05613 0.05659 Eigenvalues --- 0.05710 0.05824 0.06204 0.06408 0.06518 Eigenvalues --- 0.06950 0.08207 0.08299 0.09291 0.12437 Eigenvalues --- 0.14433 0.15017 0.15271 0.15969 0.15992 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16032 0.16076 0.16217 0.16740 0.17691 Eigenvalues --- 0.17909 0.18779 0.19734 0.22040 0.22120 Eigenvalues --- 0.22703 0.22877 0.23256 0.24004 0.24121 Eigenvalues --- 0.24390 0.24634 0.24826 0.24908 0.25042 Eigenvalues --- 0.25093 0.25639 0.25831 0.26423 0.27120 Eigenvalues --- 0.27317 0.28262 0.28820 0.29791 0.30874 Eigenvalues --- 0.31975 0.32913 0.33602 0.34455 0.34480 Eigenvalues --- 0.34507 0.34540 0.34810 0.34972 0.35198 Eigenvalues --- 0.35395 0.35416 0.35466 0.35515 0.35545 Eigenvalues --- 0.35584 0.35672 0.35823 0.35907 0.36033 Eigenvalues --- 0.36269 0.41369 0.41899 0.42378 0.42389 Eigenvalues --- 0.43008 0.44358 0.44895 0.45542 0.46274 Eigenvalues --- 0.46620 0.46748 0.47430 0.47571 0.47616 Eigenvalues --- 0.48429 0.49169 0.49417 0.50257 0.52169 Eigenvalues --- 0.53259 0.53891 0.55452 0.56588 0.60860 Eigenvalues --- 0.63576 0.65778 1.26366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.29251998D-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: 0.42641 0.57359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 0.00000 -0.00000 3.23851 R3 2.55861 0.00000 -0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 -0.00000 0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 -0.00000 0.00000 -0.00000 2.65251 R6 1.84633 0.00000 -0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 -0.00000 0.00000 -0.00000 2.55272 R8 2.73750 0.00000 -0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 -0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 -0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 -0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 -0.00000 0.00000 2.92362 R18 2.90082 -0.00000 -0.00000 0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 -0.00000 0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 -0.00000 0.00000 -0.00000 2.06878 R22 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 -0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 -0.00000 0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 -0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R29 2.61745 -0.00000 -0.00000 0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 -0.00000 0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 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R50 2.05025 -0.00000 -0.00000 0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 -0.00000 0.00000 -0.00000 2.70132 A1 1.56124 0.00000 -0.00000 0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 -0.00000 0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 -0.00000 0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 -0.00000 0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 -0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 -0.00000 0.00000 0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 -0.00000 0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 -0.00000 0.00000 0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 -0.00000 0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 -0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 -0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.199475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735711 2.573464 2 9 0 -3.567713 -1.080798 1.756224 3 9 0 -7.015167 -1.102656 -1.407329 4 8 0 -0.869542 0.254832 -1.276632 5 7 0 -2.101412 2.039943 0.701050 6 7 0 1.542116 -1.029968 0.243579 7 7 0 -1.792105 2.733223 -0.416298 8 7 0 -3.458182 3.759796 0.705530 9 7 0 8.625535 0.996977 -1.659492 10 6 0 -1.554068 -0.222830 -0.148142 11 6 0 -0.890935 -1.577609 0.259578 12 6 0 -1.412764 0.801643 1.002528 13 6 0 -3.035296 -0.462275 -0.472182 14 6 0 -0.803686 -2.531198 -0.935091 15 6 0 0.471256 -1.400488 0.875066 16 6 0 -3.968250 -0.876543 0.479098 17 6 0 -3.517115 -0.278016 -1.770391 18 6 0 2.642940 -0.980768 1.068929 19 6 0 -5.306171 -1.098200 0.197462 20 6 0 -4.851313 -0.488165 -2.104646 21 6 0 -3.097131 2.664163 1.351995 22 6 0 2.394493 -1.330953 2.373641 23 6 0 -5.726275 -0.895031 -1.109082 24 6 0 3.935802 -0.567073 0.504066 25 6 0 -2.635847 3.752549 -0.368699 26 6 0 5.120709 -0.612727 1.253603 27 6 0 3.993191 -0.111752 -0.821295 28 6 0 6.326436 -0.211343 0.702653 29 6 0 5.194615 0.291308 -1.382624 30 6 0 6.371499 0.245306 -0.622803 31 6 0 7.614124 0.659715 -1.195121 32 1 0 -1.539169 -2.019390 1.023189 33 1 0 -0.350883 1.020550 1.141927 34 1 0 -1.825746 0.413263 1.933563 35 1 0 -0.142109 -2.116932 -1.697046 36 1 0 -1.792073 -2.691360 -1.373484 37 1 0 -0.407293 -3.498350 -0.614838 38 1 0 -1.043315 1.214368 -1.337380 39 1 0 -2.808361 0.031737 -2.530127 40 1 0 -5.993343 -1.417631 0.971688 41 1 0 -5.213282 -0.341970 -3.116034 42 1 0 -3.514931 2.294124 2.278041 43 1 0 3.077213 -1.367806 3.210361 44 1 0 -2.648507 4.514068 -1.136252 45 1 0 5.108014 -0.972582 2.277359 46 1 0 3.076933 -0.078957 -1.400268 47 1 0 7.237939 -0.251507 1.289543 48 1 0 5.229503 0.643840 -2.408103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623872 4.273435 6.295122 0.000000 5 N 5.083532 3.605892 6.202110 2.935192 0.000000 6 N 2.562773 5.329262 8.715381 3.126954 4.786327 7 N 5.943736 4.734912 6.555645 2.780956 1.350842 8 N 7.164155 4.954523 6.384336 4.786940 2.190602 9 N 9.356668 12.831974 15.783016 9.531728 11.033010 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680467 2.958961 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915307 4.121490 6.391105 2.807659 5.025572 15 C 1.752095 4.146313 7.832276 3.027809 4.299473 16 C 5.225328 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249368 9.971246 4.400670 5.636391 19 C 6.528650 2.335011 2.344363 4.866963 4.513538 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965245 3.795996 6.095391 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147147 5.862905 23 C 7.489790 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624602 11.129420 5.190158 6.579004 25 C 7.083939 5.361428 6.620439 4.022213 2.088780 26 C 4.709848 8.715526 12.433827 6.560324 7.713690 27 C 4.973597 8.046734 11.068390 4.897743 6.640144 28 C 6.084225 9.988001 13.536795 7.477766 8.723355 29 C 6.292200 9.408158 12.289121 6.065192 7.786619 30 C 6.770532 10.305642 13.477214 7.270506 8.761480 31 C 8.196128 11.695012 14.736592 8.493713 9.994606 32 H 2.772038 2.352294 6.060888 3.302977 4.110726 33 H 3.292273 3.891147 7.444420 2.589355 2.073134 34 H 3.408387 2.301764 6.355286 3.353323 2.059409 35 H 4.377549 4.973269 6.953532 2.516182 5.183564 36 H 4.786382 3.942319 5.459472 3.088769 5.175385 37 H 3.819863 4.631927 7.073287 3.839013 5.939216 38 H 5.213673 4.605514 6.405974 0.977035 2.440562 39 H 6.462998 4.493011 4.499416 2.319491 3.869518 40 H 6.929775 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470592 42 H 5.868734 3.415433 6.113241 4.877755 2.132966 43 H 2.449011 6.808226 11.101779 6.192167 6.687866 44 H 8.019494 6.365052 7.119606 4.617956 3.129902 45 H 4.442810 8.692039 12.671438 7.061768 7.970940 46 H 4.898033 7.424180 10.143889 3.962494 5.976665 47 H 6.786612 10.847471 14.530953 8.518971 9.634342 48 H 7.114954 9.884686 12.409018 6.215296 8.084445 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939612 2.255696 0.000000 9 N 7.609534 10.634251 12.619140 0.000000 10 C 3.223549 2.977720 4.496189 10.363224 0.000000 11 C 2.493973 4.455579 5.939488 10.043631 1.562500 12 C 3.558387 2.426513 3.608685 10.387104 1.547111 13 C 4.667685 3.429264 4.403603 11.811608 1.535048 14 C 3.024192 5.381472 7.022434 10.093710 2.551651 15 C 1.297229 4.886511 6.488278 8.869278 2.556515 16 C 5.517530 4.309031 4.669805 12.910734 2.578574 17 C 5.497029 3.725156 4.736833 12.209908 2.547212 18 C 1.376749 5.972374 7.734901 6.866381 4.435156 19 C 6.848782 5.234994 5.222386 14.210224 3.868332 20 C 6.832543 4.752537 5.280442 13.565737 3.843193 21 C 6.033059 2.198800 1.322379 12.217588 3.600859 22 C 2.313937 6.467525 7.934237 7.778901 4.814401 23 C 7.394417 5.396468 5.486754 14.486445 4.333887 24 C 2.451910 6.674425 8.569328 5.396371 5.539184 25 C 6.379868 1.324081 1.352869 11.665249 4.125836 26 C 3.741733 7.859450 9.644517 4.833329 6.831512 27 C 2.825747 6.459687 8.534813 4.836369 5.589057 28 C 4.875512 8.708228 10.559769 3.510786 7.926306 29 C 4.210826 7.463979 9.553098 3.513664 6.879898 30 C 5.069505 8.536792 10.523248 2.592375 7.953557 31 C 6.464841 9.663496 11.654138 1.162900 9.269887 32 H 3.328823 4.972265 6.097746 10.936930 2.144730 33 H 2.931740 2.727349 4.165239 9.403434 2.158223 34 H 4.035028 3.302301 3.920739 11.067069 2.193609 35 H 2.790005 5.280796 7.162726 9.304269 2.824952 36 H 4.061026 5.508385 6.979658 11.054962 2.766180 37 H 3.260366 6.386676 7.983231 10.143532 3.501704 38 H 3.771064 1.927693 4.060082 9.676656 1.934087 39 H 5.267571 3.577579 4.978972 11.507548 2.704053 40 H 7.580473 6.066835 5.770929 15.048755 4.731673 41 H 7.575998 5.333839 5.874454 13.979526 4.713006 42 H 6.384540 3.228064 2.150396 12.828783 4.008292 43 H 3.357448 7.326756 8.676282 7.751874 5.834319 44 H 7.085308 2.103133 2.148642 11.821494 4.961084 45 H 4.105507 8.282537 9.911900 5.634794 7.129413 46 H 2.441785 5.708247 7.866266 5.657899 4.799446 47 H 5.843154 9.662308 11.438471 3.490121 8.908824 48 H 4.840441 7.591824 9.740625 3.495447 7.202456 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487819 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441621 4.406377 2.451469 4.858861 5.824877 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574180 6.191600 4.755695 2.439139 23 C 5.071455 5.093524 2.798980 5.190299 6.527000 24 C 4.937444 5.543375 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234974 6.569861 6.144495 26 C 6.169193 6.689525 8.337949 6.600710 4.730885 27 C 5.212649 5.777973 7.045876 5.373704 4.116128 28 C 7.358902 7.810972 9.438497 7.674801 5.977201 29 C 6.574465 7.043213 8.314338 6.644278 5.501769 30 C 7.539533 7.971572 9.434572 7.699985 6.305959 31 C 8.913910 9.291637 10.732737 9.006057 7.716909 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623741 4.939888 40 H 5.154344 5.089974 3.427464 5.639892 6.465344 41 H 5.621765 5.719645 3.427543 5.384586 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613215 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035333 7.285575 6.982857 45 H 6.358057 6.877035 8.610104 6.906324 4.863030 46 H 4.554670 5.167810 6.194159 4.614008 3.703125 47 H 8.300480 8.719298 10.425327 8.649492 6.876042 48 H 7.036414 7.468401 8.560268 6.974955 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749320 4.310696 6.805444 4.513112 4.996268 22 C 6.654343 7.295806 1.373546 8.005632 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797608 1.470274 9.262299 9.166515 25 C 4.891068 4.357388 7.234407 5.566052 5.089740 26 C 9.125713 9.157979 2.511752 10.491470 10.523050 27 C 8.103115 7.571864 2.480184 9.406864 8.945050 28 C 10.318577 10.149675 3.780782 11.677298 11.528210 29 C 9.422737 8.738921 3.760231 10.709524 10.101958 30 C 10.458640 9.968727 4.274034 11.783286 11.343956 31 C 11.803156 11.185471 5.703488 13.113489 12.551174 32 H 2.739082 3.840409 4.309392 3.964937 4.806069 33 H 4.138073 4.493651 3.601886 5.471380 5.750681 34 H 2.892991 4.130118 4.760259 4.172761 5.125794 35 H 4.573130 3.844172 4.086317 5.594150 4.999562 36 H 3.385464 2.992914 5.344235 4.165923 3.840263 37 H 4.555325 4.623510 4.298514 5.515393 5.570463 38 H 4.028243 2.921369 4.919088 5.086811 4.241245 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673531 4.796427 7.078577 4.364083 5.360503 43 H 7.572297 8.335509 2.219036 8.912428 9.585645 44 H 5.780118 4.911281 7.940747 6.351340 5.550898 45 H 9.253191 9.552987 2.745352 10.620594 10.891502 46 H 7.335036 6.607427 2.664310 8.594651 7.969986 47 H 11.252829 11.181909 4.657736 12.619993 12.558922 48 H 9.759414 8.818154 4.628111 10.992002 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786015 2.540563 9.801304 0.000000 25 C 2.087619 7.659421 5.630179 7.912485 0.000000 26 C 8.847632 3.033577 11.104911 1.402816 9.047190 27 C 7.918432 3.774904 9.755223 1.402566 7.686469 28 C 9.873895 4.416549 12.207279 2.425100 9.858131 29 C 9.047742 4.958018 10.988542 2.425083 8.621158 30 C 9.970239 5.223012 12.161126 2.803999 9.669416 31 C 11.190916 6.628980 13.430968 4.233473 10.738273 32 H 4.946820 4.215609 4.831421 5.688060 6.037824 33 H 3.207408 3.818871 6.134439 4.615527 3.868703 34 H 2.649754 4.587632 5.116977 6.016640 4.136121 35 H 6.394347 4.860309 5.746447 4.886340 6.514141 36 H 6.149231 5.780915 4.332973 6.391114 6.576132 37 H 7.005729 4.634503 5.942484 5.357874 7.589636 38 H 3.681413 5.662937 5.141186 5.599649 3.149105 39 H 4.699353 7.278293 3.375277 7.419477 4.306503 40 H 5.019334 8.504632 2.161953 9.976475 6.308738 41 H 5.786036 9.433602 2.144037 9.841826 5.563821 42 H 1.081225 6.933370 5.151054 8.175994 3.147224 43 H 7.604790 1.080540 9.817460 2.949981 8.465622 44 H 3.132855 8.480299 6.223483 8.477132 1.081300 45 H 9.022562 2.738777 11.351468 2.164044 9.449649 46 H 7.295116 4.034303 8.845747 2.145321 6.955604 47 H 10.738655 5.079315 13.199939 3.408909 10.783036 48 H 9.356970 5.899336 11.139330 3.408914 8.699826 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711251 4.899728 6.804199 6.136587 6.993261 34 H 7.054660 6.459482 8.268213 7.765142 8.588250 35 H 6.218216 4.678503 7.157646 5.863369 7.011509 36 H 7.681722 6.358346 8.739051 7.596723 8.708125 37 H 6.509739 5.556612 7.608108 6.806789 7.743839 38 H 6.931570 5.233673 7.778665 6.306018 7.511936 39 H 8.809205 7.014399 9.693011 8.088990 9.378343 40 H 11.146726 10.229906 12.381618 11.560002 12.577642 41 H 11.223120 9.490942 12.155844 10.570245 11.864580 42 H 9.169163 8.471483 10.276757 9.657533 10.504954 43 H 2.928297 4.320989 4.264207 5.322741 5.305432 44 H 9.610211 8.099973 10.308283 8.911059 9.992321 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308630 3.266092 0.000000 34 H 9.947892 2.613179 1.780647 0.000000 35 H 8.253536 3.059570 4.236408 4.734748 0.000000 36 H 9.986894 2.501909 4.709841 4.536120 1.776806 37 H 9.053694 2.480242 4.848698 4.879250 1.774771 38 H 8.676355 4.034271 2.581471 3.457316 3.469739 39 H 10.526385 4.294650 4.527795 4.586461 3.524160 40 H 13.934619 4.494934 6.149070 4.652552 6.469011 41 H 13.009060 5.783253 6.605272 6.127333 5.557051 42 H 11.772426 4.907616 3.594989 2.551402 6.828958 43 H 6.640985 5.149686 4.662028 5.370421 5.916745 44 H 10.962715 6.969927 4.761706 5.188189 7.111025 45 H 4.582914 6.844983 5.921262 7.079250 6.683504 46 H 4.601503 5.562986 4.406994 5.949199 3.821472 47 H 2.673088 8.957342 7.696112 9.110821 8.177080 48 H 2.675443 8.042479 6.624601 8.287326 6.081257 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679207 2.436523 0.000000 40 H 4.977237 6.168502 6.063166 4.950504 0.000000 41 H 4.501199 6.270267 4.793164 2.503316 4.298257 42 H 6.415367 7.181847 4.510657 5.360607 4.650399 43 H 6.817139 5.595816 6.657952 8.339778 9.342865 44 H 7.260025 8.336292 3.674931 4.696778 7.128561 45 H 7.993376 6.720337 7.462435 9.316092 11.186732 46 H 5.525629 4.944591 4.318922 5.993790 9.470381 47 H 9.725518 8.521633 8.810714 10.751662 13.286373 48 H 7.841972 7.221289 6.389069 8.062060 11.900627 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478928 7.598376 0.000000 44 H 5.837697 4.163681 9.288346 0.000000 45 H 11.662569 9.220985 2.269548 10.095528 0.000000 46 H 8.469988 7.912910 4.787383 7.344811 4.295206 47 H 13.207960 11.094214 4.716705 11.239973 2.456076 48 H 10.513076 10.057262 6.343990 8.869009 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381585341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3501 3073. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000188 -0.000001007 -0.000000667 2 9 0.000000090 -0.000000826 -0.000000295 3 9 0.000000039 0.000000167 -0.000000162 4 8 -0.000000058 0.000000438 0.000000147 5 7 0.000000076 -0.000000432 0.000000817 6 7 0.000000110 -0.000000043 -0.000000404 7 7 -0.000000289 -0.000000021 0.000001074 8 7 -0.000000259 -0.000000431 0.000001327 9 7 -0.000000043 0.000001066 0.000000130 10 6 0.000000016 -0.000000012 0.000000015 11 6 0.000000082 -0.000000120 -0.000000490 12 6 -0.000000025 -0.000000412 0.000000402 13 6 0.000000036 0.000000020 -0.000000018 14 6 0.000000104 0.000000297 -0.000000852 15 6 0.000000012 -0.000000278 -0.000000443 16 6 0.000000009 -0.000000403 -0.000000111 17 6 -0.000000070 0.000000468 -0.000000012 18 6 0.000000136 -0.000000310 -0.000000371 19 6 0.000000092 -0.000000337 -0.000000215 20 6 -0.000000056 0.000000523 0.000000001 21 6 -0.000000075 -0.000000629 0.000001127 22 6 0.000000112 -0.000000668 -0.000000570 23 6 -0.000000015 0.000000117 -0.000000143 24 6 -0.000000006 0.000000001 -0.000000309 25 6 -0.000000129 0.000000128 0.000001650 26 6 0.000000053 -0.000000223 -0.000000354 27 6 0.000000008 0.000000513 -0.000000097 28 6 0.000000066 0.000000051 -0.000000239 29 6 -0.000000082 0.000000776 -0.000000001 30 6 -0.000000026 0.000000545 -0.000000052 31 6 -0.000000178 0.000000777 0.000000109 32 1 0.000000125 -0.000000455 -0.000000680 33 1 -0.000000053 -0.000000450 0.000000410 34 1 0.000000039 -0.000000800 0.000000233 35 1 0.000000066 0.000000622 -0.000000757 36 1 0.000000077 0.000000413 -0.000000909 37 1 0.000000155 0.000000197 -0.000001238 38 1 -0.000000115 0.000000428 0.000000513 39 1 -0.000000066 0.000000792 0.000000116 40 1 0.000000092 -0.000000660 -0.000000320 41 1 -0.000000073 0.000000883 0.000000060 42 1 -0.000000065 -0.000001045 0.000001029 43 1 0.000000148 -0.000001023 -0.000000554 44 1 -0.000000262 0.000000252 0.000001789 45 1 0.000000113 -0.000000586 -0.000000466 46 1 -0.000000030 0.000000669 -0.000000078 47 1 0.000000033 -0.000000119 -0.000000276 48 1 -0.000000103 0.000001147 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000495 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 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 45 DE= -1.41D-11 DEPred=-4.20D-11 R= 3.36D-01 Trust test= 3.36D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00125 0.00264 0.00301 0.00361 0.00519 Eigenvalues --- 0.00567 0.00961 0.01267 0.01476 0.01492 Eigenvalues --- 0.01798 0.01924 0.02000 0.02049 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02169 0.02174 Eigenvalues --- 0.02189 0.02202 0.02207 0.02225 0.02235 Eigenvalues --- 0.02244 0.02263 0.02269 0.02283 0.02461 Eigenvalues --- 0.02506 0.02557 0.02873 0.03156 0.03886 Eigenvalues --- 0.04868 0.04898 0.05478 0.05607 0.05637 Eigenvalues --- 0.05695 0.05836 0.06224 0.06359 0.06517 Eigenvalues --- 0.06950 0.08210 0.08291 0.09298 0.12460 Eigenvalues --- 0.14469 0.15093 0.15267 0.15969 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16033 0.16075 0.16209 0.16726 0.17707 Eigenvalues --- 0.17868 0.18789 0.19962 0.22039 0.22109 Eigenvalues --- 0.22707 0.22885 0.23231 0.24000 0.24109 Eigenvalues --- 0.24386 0.24646 0.24815 0.24908 0.25050 Eigenvalues --- 0.25090 0.25641 0.25826 0.26443 0.27020 Eigenvalues --- 0.27314 0.28269 0.28866 0.29794 0.30927 Eigenvalues --- 0.32004 0.32938 0.33584 0.34449 0.34473 Eigenvalues --- 0.34488 0.34534 0.34806 0.34965 0.35200 Eigenvalues --- 0.35396 0.35416 0.35470 0.35514 0.35546 Eigenvalues --- 0.35583 0.35665 0.35824 0.35913 0.36043 Eigenvalues --- 0.36262 0.41313 0.41892 0.42334 0.42431 Eigenvalues --- 0.43010 0.44387 0.44822 0.45527 0.46274 Eigenvalues --- 0.46532 0.46667 0.47420 0.47573 0.47610 Eigenvalues --- 0.48412 0.49166 0.49399 0.50305 0.52039 Eigenvalues --- 0.53241 0.53838 0.55497 0.56584 0.60696 Eigenvalues --- 0.63535 0.65852 1.26291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-9.52776071D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82142 0.17858 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 0.00000 3.23851 R3 2.55861 -0.00000 -0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 -0.00000 0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 -0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 -0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 -0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 -0.00000 0.00000 0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 0.00000 2.89330 R20 2.84450 -0.00000 -0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 -0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 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-0.00000 3.14090 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D100 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D102 0.01445 0.00000 0.00000 -0.00000 0.00000 0.01445 D103 0.00507 -0.00000 0.00000 -0.00000 0.00000 0.00507 D104 -3.12796 -0.00000 0.00000 -0.00000 0.00000 -3.12796 D105 3.13657 -0.00000 -0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 -0.00000 -0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 -0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 -0.00000 0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 -0.00000 0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 D111 3.13070 0.00000 -0.00000 0.00000 -0.00000 3.13070 D112 -0.00691 0.00000 -0.00000 0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 -0.00000 0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 -0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D124 -0.00090 0.00000 -0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.654596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735719 2.573464 2 9 0 -3.567714 -1.080792 1.756226 3 9 0 -7.015167 -1.102655 -1.407327 4 8 0 -0.869541 0.254828 -1.276633 5 7 0 -2.101409 2.039943 0.701046 6 7 0 1.542115 -1.029970 0.243580 7 7 0 -1.792102 2.733221 -0.416303 8 7 0 -3.458179 3.759796 0.705521 9 7 0 8.625530 0.996990 -1.659489 10 6 0 -1.554067 -0.222831 -0.148142 11 6 0 -0.890936 -1.577610 0.259580 12 6 0 -1.412762 0.801644 1.002526 13 6 0 -3.035295 -0.462275 -0.472181 14 6 0 -0.803688 -2.531201 -0.935087 15 6 0 0.471255 -1.400491 0.875068 16 6 0 -3.968250 -0.876540 0.479100 17 6 0 -3.517115 -0.278020 -1.770391 18 6 0 2.642940 -0.980771 1.068930 19 6 0 -5.306172 -1.098197 0.197464 20 6 0 -4.851312 -0.488168 -2.104646 21 6 0 -3.097128 2.664165 1.351989 22 6 0 2.394494 -1.330958 2.373641 23 6 0 -5.726275 -0.895030 -1.109081 24 6 0 3.935802 -0.567074 0.504066 25 6 0 -2.635842 3.752548 -0.368706 26 6 0 5.120710 -0.612740 1.253599 27 6 0 3.993187 -0.111738 -0.821290 28 6 0 6.326437 -0.211353 0.702650 29 6 0 5.194610 0.291325 -1.382619 30 6 0 6.371496 0.245311 -0.622802 31 6 0 7.614120 0.659724 -1.195119 32 1 0 -1.539170 -2.019389 1.023192 33 1 0 -0.350881 1.020550 1.141924 34 1 0 -1.825743 0.413266 1.933562 35 1 0 -0.142110 -2.116938 -1.697042 36 1 0 -1.792075 -2.691363 -1.373480 37 1 0 -0.407297 -3.498354 -0.614832 38 1 0 -1.043314 1.214364 -1.337383 39 1 0 -2.808360 0.031731 -2.530127 40 1 0 -5.993344 -1.417624 0.971691 41 1 0 -5.213282 -0.341975 -3.116034 42 1 0 -3.514929 2.294128 2.278036 43 1 0 3.077214 -1.367811 3.210361 44 1 0 -2.648502 4.514066 -1.136261 45 1 0 5.108018 -0.972607 2.277350 46 1 0 3.076927 -0.078935 -1.400259 47 1 0 7.237941 -0.251525 1.289536 48 1 0 5.229496 0.643869 -2.408093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623875 4.273435 6.295122 0.000000 5 N 5.083539 3.605891 6.202111 2.935191 0.000000 6 N 2.562773 5.329262 8.715380 3.126953 4.786325 7 N 5.943743 4.734911 6.555645 2.780956 1.350842 8 N 7.164163 4.954521 6.384334 4.786939 2.190603 9 N 9.356667 12.831971 15.783013 9.531724 11.033000 10 C 3.868400 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364775 2.391284 3.840160 12 C 3.680474 2.958961 6.389107 2.405964 1.448624 13 C 5.015977 2.373148 4.138110 2.419064 2.917140 14 C 3.915304 4.121491 6.391105 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027809 4.299473 16 C 5.225331 1.353957 3.590743 3.736922 3.469904 17 C 6.255219 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249368 9.971245 4.400670 5.636391 19 C 6.528652 2.335011 2.344363 4.866963 4.513538 20 C 7.397163 4.111588 2.355019 4.134265 4.671747 21 C 5.965253 3.795994 6.095391 4.204367 1.343442 22 C 1.713746 5.999308 10.143448 5.147148 5.862908 23 C 7.489791 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624602 11.129419 5.190157 6.579001 25 C 7.083946 5.361427 6.620439 4.022213 2.088780 26 C 4.709848 8.715528 12.433827 6.560325 7.713692 27 C 4.973597 8.046731 11.068388 4.897737 6.640131 28 C 6.084224 9.988001 13.536795 7.477766 8.723355 29 C 6.292200 9.408154 12.289118 6.065187 7.786604 30 C 6.770532 10.305640 13.477212 7.270503 8.761473 31 C 8.196128 11.695010 14.736589 8.493709 9.994596 32 H 2.772038 2.352295 6.060888 3.302977 4.110726 33 H 3.292280 3.891147 7.444420 2.589355 2.073134 34 H 3.408393 2.301765 6.355287 3.353323 2.059409 35 H 4.377546 4.973271 6.953532 2.516182 5.183564 36 H 4.786380 3.942320 5.459471 3.088768 5.175384 37 H 3.819858 4.631928 7.073285 3.839013 5.939216 38 H 5.213678 4.605513 6.405973 0.977035 2.440561 39 H 6.462999 4.493011 4.499416 2.319491 3.869519 40 H 6.929778 2.571504 2.608266 5.839984 5.212982 41 H 8.352816 5.195446 2.597134 4.754750 5.470593 42 H 5.868742 3.415430 6.113240 4.877755 2.132966 43 H 2.449011 6.808227 11.101779 6.192168 6.687869 44 H 8.019500 6.365050 7.119606 4.617955 3.129902 45 H 4.442809 8.692042 12.671439 7.061771 7.970949 46 H 4.898033 7.424174 10.143885 3.962485 5.976645 47 H 6.786612 10.847473 14.530953 8.518972 9.634345 48 H 7.114954 9.884680 12.409014 6.215288 8.084425 6 7 8 9 10 6 N 0.000000 7 N 5.070902 0.000000 8 N 6.939610 2.255696 0.000000 9 N 7.609534 10.634240 12.619128 0.000000 10 C 3.223548 2.977719 4.496188 10.363220 0.000000 11 C 2.493973 4.455579 5.939487 10.043631 1.562500 12 C 3.558385 2.426513 3.608685 10.387097 1.547111 13 C 4.667684 3.429263 4.403601 11.811605 1.535048 14 C 3.024193 5.381471 7.022433 10.093713 2.551651 15 C 1.297229 4.886511 6.488279 8.869277 2.556516 16 C 5.517530 4.309030 4.669803 12.910731 2.578575 17 C 5.497027 3.725157 4.736832 12.209905 2.547212 18 C 1.376749 5.972374 7.734901 6.866381 4.435156 19 C 6.848782 5.234993 5.222384 14.210221 3.868332 20 C 6.832542 4.752538 5.280441 13.565734 3.843193 21 C 6.033057 2.198800 1.322379 12.217577 3.600858 22 C 2.313937 6.467528 7.934241 7.778900 4.814402 23 C 7.394417 5.396468 5.486752 14.486442 4.333887 24 C 2.451910 6.674421 8.569326 5.396371 5.539182 25 C 6.379866 1.324081 1.352869 11.665236 4.125836 26 C 3.741733 7.859453 9.644522 4.833329 6.831513 27 C 2.825747 6.459672 8.534798 4.836369 5.589052 28 C 4.875512 8.708228 10.559770 3.510786 7.926306 29 C 4.210826 7.463964 9.553082 3.513664 6.879893 30 C 5.069505 8.536783 10.523240 2.592375 7.953554 31 C 6.464841 9.663486 11.654128 1.162900 9.269883 32 H 3.328823 4.972265 6.097745 10.936931 2.144730 33 H 2.931738 2.727349 4.165240 9.403426 2.158223 34 H 4.035026 3.302301 3.920739 11.067062 2.193609 35 H 2.790005 5.280796 7.162725 9.304272 2.824952 36 H 4.061026 5.508384 6.979656 11.054965 2.766180 37 H 3.260368 6.386675 7.983230 10.143540 3.501704 38 H 3.771063 1.927692 4.060081 9.676650 1.934087 39 H 5.267569 3.577580 4.978971 11.507544 2.704053 40 H 7.580473 6.066834 5.770926 15.048753 4.731674 41 H 7.575997 5.333840 5.874453 13.979523 4.713006 42 H 6.384538 3.228064 2.150396 12.828773 4.008292 43 H 3.357448 7.326759 8.676286 7.751873 5.834320 44 H 7.085306 2.103133 2.148642 11.821480 4.961084 45 H 4.105506 8.282547 9.911913 5.634794 7.129415 46 H 2.441786 5.708224 7.866243 5.657899 4.799438 47 H 5.843153 9.662312 11.438478 3.490120 8.908825 48 H 4.840442 7.591801 9.740600 3.495447 7.202449 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395334 3.840869 4.487820 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441621 4.406377 2.451469 4.858861 5.824877 20 C 4.739307 4.810589 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620228 6.122288 5.429755 22 C 3.914605 4.574182 6.191601 4.755694 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543372 7.039903 5.328388 3.582639 25 C 5.643583 3.476210 4.234974 6.569861 6.144496 26 C 6.169193 6.689527 8.337949 6.600708 4.730885 27 C 5.212650 5.777962 7.045872 5.373710 4.116128 28 C 7.358902 7.810972 9.438497 7.674801 5.977201 29 C 6.574466 7.043202 8.314334 6.644284 5.501769 30 C 7.539533 7.971566 9.434569 7.699988 6.305959 31 C 8.913910 9.291630 10.732734 9.006060 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570712 34 H 2.763995 1.090055 2.831465 4.235992 3.112286 35 H 2.163327 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939887 40 H 5.154345 5.089974 3.427464 5.639892 6.465344 41 H 5.621764 5.719646 3.427543 5.384585 7.025903 42 H 5.094101 2.876377 3.923201 6.399905 5.613216 43 H 4.949479 5.453526 7.193323 5.796518 3.499384 44 H 6.491989 4.459096 5.035333 7.285574 6.982858 45 H 6.358056 6.877042 8.610106 6.906319 4.863029 46 H 4.554671 5.167794 6.194153 4.614018 3.703126 47 H 8.300479 8.719301 10.425328 8.649490 6.876041 48 H 7.036415 7.468387 8.560262 6.974964 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749318 4.310696 6.805444 4.513111 4.996268 22 C 6.654344 7.295806 1.373546 8.005633 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797606 1.470274 9.262298 9.166514 25 C 4.891068 4.357389 7.234407 5.566052 5.089741 26 C 9.125714 9.157979 2.511751 10.491471 10.523049 27 C 8.103111 7.571860 2.480184 9.406861 8.945047 28 C 10.318577 10.149674 3.780782 11.677298 11.528209 29 C 9.422733 8.738916 3.760231 10.709521 10.101954 30 C 10.458637 9.968724 4.274034 11.783284 11.343954 31 C 11.803153 11.185468 5.703488 13.113486 12.551172 32 H 2.739082 3.840408 4.309393 3.964936 4.806068 33 H 4.138074 4.493651 3.601885 5.471380 5.750681 34 H 2.892991 4.130119 4.760258 4.172761 5.125795 35 H 4.573131 3.844171 4.086317 5.594150 4.999561 36 H 3.385464 2.992912 5.344235 4.165923 3.840261 37 H 4.555324 4.623508 4.298515 5.515392 5.570461 38 H 4.028243 2.921369 4.919088 5.086811 4.241245 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673528 4.796427 7.078577 4.364080 5.360503 43 H 7.572299 8.335509 2.219036 8.912429 9.585646 44 H 5.780117 4.911282 7.940746 6.351340 5.550899 45 H 9.253193 9.552988 2.745352 10.620595 10.891503 46 H 7.335031 6.607421 2.664310 8.594646 7.969981 47 H 11.252830 11.181909 4.657736 12.619994 12.558922 48 H 9.759409 8.818148 4.628111 10.991997 10.148708 21 22 23 24 25 21 C 0.000000 22 C 6.867510 0.000000 23 C 5.063315 8.846823 0.000000 24 C 7.786012 2.540562 9.801302 0.000000 25 C 2.087619 7.659424 5.630179 7.912481 0.000000 26 C 8.847636 3.033577 11.104911 1.402816 9.047194 27 C 7.918418 3.774904 9.755220 1.402566 7.686453 28 C 9.873896 4.416549 12.207279 2.425100 9.858132 29 C 9.047727 4.958017 10.988539 2.425083 8.621140 30 C 9.970231 5.223011 12.161124 2.803999 9.669406 31 C 11.190906 6.628979 13.430965 4.233473 10.738261 32 H 4.946819 4.215609 4.831420 5.688060 6.037824 33 H 3.207409 3.818874 6.134439 4.615524 3.868703 34 H 2.649754 4.587634 5.116978 6.016637 4.136122 35 H 6.394347 4.860307 5.746447 4.886340 6.514142 36 H 6.149230 5.780915 4.332972 6.391115 6.576131 37 H 7.005728 4.634502 5.942483 5.357877 7.589636 38 H 3.681413 5.662939 5.141186 5.599647 3.149105 39 H 4.699353 7.278292 3.375277 7.419475 4.306505 40 H 5.019333 8.504634 2.161953 9.976474 6.308737 41 H 5.786036 9.433602 2.144037 9.841825 5.563823 42 H 1.081225 6.933373 5.151053 8.175991 3.147224 43 H 7.604793 1.080540 9.817460 2.949980 8.465625 44 H 3.132855 8.480301 6.223483 8.477128 1.081300 45 H 9.022573 2.738778 11.351469 2.164044 9.449660 46 H 7.295096 4.034302 8.845743 2.145321 6.955580 47 H 10.738660 5.079316 13.199939 3.408909 10.783041 48 H 9.356948 5.899335 11.139325 3.408914 8.699800 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711254 4.899715 6.804199 6.136575 6.993254 34 H 7.054662 6.459473 8.268212 7.765132 8.588244 35 H 6.218213 4.678509 7.157645 5.863375 7.011511 36 H 7.681720 6.358352 8.739051 7.596728 8.708127 37 H 6.509737 5.556622 7.608108 6.806800 7.743845 38 H 6.931572 5.233664 7.778665 6.306008 7.511931 39 H 8.809204 7.014395 9.693010 8.088985 9.378340 40 H 11.146727 10.229903 12.381619 11.560000 12.577641 41 H 11.223119 9.490939 12.155843 10.570241 11.864577 42 H 9.169167 8.471470 10.276758 9.657519 10.504947 43 H 2.928298 4.320988 4.264207 5.322740 5.305431 44 H 9.610215 8.099957 10.308283 8.911040 9.992311 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308622 3.266092 0.000000 34 H 9.947885 2.613180 1.780647 0.000000 35 H 8.253538 3.059570 4.236408 4.734748 0.000000 36 H 9.986897 2.501909 4.709841 4.536120 1.776806 37 H 9.053700 2.480242 4.848698 4.879249 1.774771 38 H 8.676349 4.034271 2.581471 3.457316 3.469740 39 H 10.526382 4.294649 4.527795 4.586461 3.524159 40 H 13.934616 4.494935 6.149071 4.652554 6.469012 41 H 13.009057 5.783252 6.605273 6.127334 5.557050 42 H 11.772418 4.907615 3.594990 2.551402 6.828957 43 H 6.640984 5.149686 4.662031 5.370423 5.916743 44 H 10.962702 6.969927 4.761706 5.188189 7.111025 45 H 4.582913 6.844982 5.921270 7.079257 6.683497 46 H 4.601503 5.562987 4.406975 5.949185 3.821483 47 H 2.673087 8.957342 7.696115 9.110823 8.177076 48 H 2.675442 8.042481 6.624584 8.287312 6.081266 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128243 4.679204 2.436523 0.000000 40 H 4.977238 6.168502 6.063166 4.950504 0.000000 41 H 4.501196 6.270265 4.793164 2.503317 4.298256 42 H 6.415365 7.181846 4.510657 5.360607 4.650396 43 H 6.817138 5.595815 6.657954 8.339778 9.342867 44 H 7.260023 8.336291 3.674930 4.696780 7.128560 45 H 7.993370 6.720329 7.462441 9.316092 11.186735 46 H 5.525638 4.944607 4.318907 5.993784 9.470377 47 H 9.725516 8.521631 8.810717 10.751661 13.286374 48 H 7.841980 7.221304 6.389055 8.062055 11.900623 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478928 7.598380 0.000000 44 H 5.837699 4.163681 9.288348 0.000000 45 H 11.662569 9.220996 2.269550 10.095540 0.000000 46 H 8.469984 7.912891 4.787381 7.344786 4.295206 47 H 13.207959 11.094219 4.716706 11.239978 2.456076 48 H 10.513071 10.057242 6.343989 8.868981 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382453352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 3501 3073. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3314 2886. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000122 -0.000000766 -0.000000588 2 9 0.000000111 -0.000000831 -0.000000245 3 9 -0.000000020 0.000000159 -0.000000183 4 8 -0.000000017 0.000000412 0.000000184 5 7 -0.000000128 -0.000000322 0.000000769 6 7 -0.000000035 0.000000044 -0.000000330 7 7 -0.000000043 0.000000175 0.000001277 8 7 -0.000000015 -0.000000296 0.000001646 9 7 -0.000000131 0.000001027 0.000000168 10 6 -0.000000008 -0.000000038 -0.000000012 11 6 0.000000104 -0.000000142 -0.000000530 12 6 0.000000002 -0.000000468 0.000000349 13 6 -0.000000014 -0.000000009 -0.000000024 14 6 0.000000071 0.000000298 -0.000000873 15 6 0.000000138 -0.000000393 -0.000000569 16 6 0.000000107 -0.000000361 -0.000000205 17 6 -0.000000042 0.000000481 0.000000033 18 6 0.000000094 -0.000000213 -0.000000373 19 6 -0.000000015 -0.000000349 -0.000000269 20 6 -0.000000036 0.000000534 -0.000000018 21 6 -0.000000147 -0.000000748 0.000001052 22 6 0.000000125 -0.000000878 -0.000000556 23 6 0.000000057 0.000000113 -0.000000064 24 6 0.000000025 0.000000015 -0.000000298 25 6 -0.000000372 -0.000000209 0.000001308 26 6 0.000000116 -0.000000186 -0.000000352 27 6 0.000000013 0.000000512 -0.000000152 28 6 0.000000012 0.000000107 -0.000000351 29 6 0.000000037 0.000000748 0.000000046 30 6 -0.000000005 0.000000547 -0.000000054 31 6 -0.000000174 0.000000789 0.000000104 32 1 0.000000131 -0.000000453 -0.000000653 33 1 -0.000000015 -0.000000452 0.000000428 34 1 0.000000019 -0.000000808 0.000000251 35 1 0.000000053 0.000000608 -0.000000744 36 1 0.000000097 0.000000400 -0.000000914 37 1 0.000000160 0.000000199 -0.000001256 38 1 -0.000000111 0.000000435 0.000000508 39 1 -0.000000094 0.000000789 0.000000131 40 1 0.000000107 -0.000000664 -0.000000304 41 1 -0.000000071 0.000000884 0.000000063 42 1 -0.000000063 -0.000001017 0.000000996 43 1 0.000000173 -0.000001049 -0.000000545 44 1 -0.000000269 0.000000301 0.000001788 45 1 0.000000104 -0.000000588 -0.000000434 46 1 -0.000000046 0.000000655 -0.000000092 47 1 0.000000012 -0.000000114 -0.000000251 48 1 -0.000000120 0.000001122 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001788 RMS 0.000000495 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 0.000000032 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 46 DE= 1.77D-11 DEPred=-2.65D-12 R=-6.68D+00 Trust test=-6.68D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00112 0.00237 0.00308 0.00359 0.00527 Eigenvalues --- 0.00608 0.00961 0.01288 0.01480 0.01501 Eigenvalues --- 0.01797 0.01923 0.02001 0.02050 0.02063 Eigenvalues --- 0.02126 0.02133 0.02163 0.02166 0.02175 Eigenvalues --- 0.02190 0.02202 0.02205 0.02228 0.02238 Eigenvalues --- 0.02244 0.02263 0.02270 0.02284 0.02462 Eigenvalues --- 0.02505 0.02555 0.02878 0.03152 0.03887 Eigenvalues --- 0.04855 0.04898 0.05488 0.05610 0.05652 Eigenvalues --- 0.05703 0.05828 0.06211 0.06402 0.06516 Eigenvalues --- 0.06946 0.08198 0.08297 0.09301 0.12484 Eigenvalues --- 0.14513 0.15135 0.15259 0.15970 0.15992 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16008 Eigenvalues --- 0.16033 0.16076 0.16219 0.16754 0.17703 Eigenvalues --- 0.17889 0.18786 0.19803 0.22040 0.22122 Eigenvalues --- 0.22704 0.22882 0.23266 0.24024 0.24113 Eigenvalues --- 0.24399 0.24642 0.24817 0.24913 0.25046 Eigenvalues --- 0.25088 0.25654 0.25830 0.26448 0.27110 Eigenvalues --- 0.27341 0.28278 0.28830 0.29800 0.30935 Eigenvalues --- 0.31986 0.32933 0.33597 0.34453 0.34482 Eigenvalues --- 0.34498 0.34537 0.34808 0.34972 0.35199 Eigenvalues --- 0.35394 0.35417 0.35469 0.35515 0.35548 Eigenvalues --- 0.35586 0.35671 0.35821 0.35915 0.36049 Eigenvalues --- 0.36266 0.41321 0.41879 0.42369 0.42455 Eigenvalues --- 0.43012 0.44368 0.44864 0.45546 0.46264 Eigenvalues --- 0.46634 0.46800 0.47446 0.47581 0.47621 Eigenvalues --- 0.48414 0.49235 0.49383 0.50290 0.52043 Eigenvalues --- 0.53248 0.53885 0.55530 0.56591 0.60831 Eigenvalues --- 0.63621 0.65809 1.26360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.13005829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12009243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 0.00000 0.00000 1.93259 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 -0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 -0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02875 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10984 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 -0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D2 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13223 0.00000 0.00000 0.00001 0.00001 3.13224 D5 -2.78680 0.00000 0.00000 -0.00001 -0.00001 -2.78681 D6 -0.70751 -0.00000 0.00000 -0.00001 -0.00001 -0.70752 D7 1.41694 -0.00000 0.00000 -0.00001 -0.00001 1.41693 D8 3.10924 -0.00000 0.00000 -0.00001 -0.00001 3.10923 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D10 -0.99325 -0.00000 0.00000 0.00000 0.00000 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3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.300209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735693 2.573463 2 9 0 -3.567717 -1.080807 1.756215 3 9 0 -7.015159 -1.102657 -1.407349 4 8 0 -0.869539 0.254854 -1.276620 5 7 0 -2.101424 2.039941 0.701075 6 7 0 1.542120 -1.029966 0.243574 7 7 0 -1.792122 2.733233 -0.416267 8 7 0 -3.458213 3.759779 0.705565 9 7 0 8.625548 0.996932 -1.659508 10 6 0 -1.554068 -0.222820 -0.148138 11 6 0 -0.890932 -1.577601 0.259572 12 6 0 -1.412769 0.801643 1.002542 13 6 0 -3.035294 -0.462267 -0.472185 14 6 0 -0.803680 -2.531181 -0.935104 15 6 0 0.471258 -1.400482 0.875061 16 6 0 -3.968250 -0.876545 0.479089 17 6 0 -3.517109 -0.278002 -1.770394 18 6 0 2.642943 -0.980761 1.068927 19 6 0 -5.306169 -1.098205 0.197447 20 6 0 -4.851305 -0.488153 -2.104655 21 6 0 -3.097152 2.664145 1.352021 22 6 0 2.394492 -1.330938 2.373639 23 6 0 -5.726270 -0.895029 -1.109097 24 6 0 3.935807 -0.567074 0.504062 25 6 0 -2.635875 3.752549 -0.368662 26 6 0 5.120703 -0.612668 1.253620 27 6 0 3.993209 -0.111821 -0.821322 28 6 0 6.326432 -0.211296 0.702667 29 6 0 5.194635 0.291227 -1.382655 30 6 0 6.371508 0.245282 -0.622814 31 6 0 7.614136 0.659679 -1.195135 32 1 0 -1.539165 -2.019389 1.023179 33 1 0 -0.350889 1.020554 1.141941 34 1 0 -1.825747 0.413253 1.933575 35 1 0 -0.142106 -2.116907 -1.697057 36 1 0 -1.792067 -2.691345 -1.373497 37 1 0 -0.407282 -3.498334 -0.614859 38 1 0 -1.043322 1.214388 -1.337364 39 1 0 -2.808354 0.031759 -2.530126 40 1 0 -5.993343 -1.417643 0.971669 41 1 0 -5.213271 -0.341953 -3.116043 42 1 0 -3.514950 2.294094 2.278064 43 1 0 3.077210 -1.367791 3.210362 44 1 0 -2.648541 4.514075 -1.136209 45 1 0 5.107998 -0.972463 2.277397 46 1 0 3.076959 -0.079071 -1.400310 47 1 0 7.237926 -0.251411 1.289573 48 1 0 5.229534 0.643704 -2.408151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623862 4.273435 6.295123 0.000000 5 N 5.083514 3.605884 6.202110 2.935192 0.000000 6 N 2.562773 5.329268 8.715380 3.126956 4.786340 7 N 5.943721 4.734904 6.555639 2.780958 1.350842 8 N 7.164137 4.954506 6.384321 4.786940 2.190603 9 N 9.356669 12.831986 15.783016 9.531735 11.033048 10 C 3.868389 2.901290 5.673027 1.403647 2.478074 11 C 2.836043 3.106754 6.364774 2.391283 3.840160 12 C 3.680450 2.958959 6.389109 2.405963 1.448624 13 C 5.015970 2.373148 4.138111 2.419064 2.917138 14 C 3.915314 4.121490 6.391100 2.807661 5.025572 15 C 1.752095 4.146317 7.832275 3.027805 4.299474 16 C 5.225326 1.353958 3.590742 3.736922 3.469900 17 C 6.255212 3.617185 3.612230 2.745428 3.672218 18 C 2.539673 6.249373 9.971245 4.400666 5.636397 19 C 6.528649 2.335011 2.344363 4.866963 4.513534 20 C 7.397158 4.111588 2.355019 4.134267 4.671747 21 C 5.965226 3.795981 6.095383 4.204367 1.343442 22 C 1.713746 5.999309 10.143447 5.147138 5.862897 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981609 7.624610 11.129420 5.190158 6.579020 25 C 7.083922 5.361414 6.620425 4.022214 2.088780 26 C 4.709848 8.715526 12.433824 6.560313 7.713673 27 C 4.973598 8.046753 11.068394 4.897761 6.640205 28 C 6.084225 9.988003 13.536792 7.477759 8.723350 29 C 6.292201 9.408176 12.289125 6.065210 7.786681 30 C 6.770533 10.305653 13.477214 7.270511 8.761511 31 C 8.196129 11.695024 14.736591 8.493719 9.994640 32 H 2.772041 2.352296 6.060889 3.302977 4.110723 33 H 3.292255 3.891148 7.444421 2.589350 2.073134 34 H 3.408367 2.301766 6.355293 3.353323 2.059409 35 H 4.377557 4.973269 6.953523 2.516183 5.183565 36 H 4.786389 3.942317 5.459466 3.088775 5.175386 37 H 3.819876 4.631930 7.073284 3.839014 5.939216 38 H 5.213664 4.605510 6.405968 0.977034 2.440564 39 H 6.462993 4.493012 4.499415 2.319493 3.869522 40 H 6.929777 2.571504 2.608266 5.839984 5.212978 41 H 8.352811 5.195446 2.597134 4.754752 5.470594 42 H 5.868712 3.415416 6.113235 4.877753 2.132966 43 H 2.449009 6.808227 11.101778 6.192157 6.687856 44 H 8.019478 6.365038 7.119589 4.617957 3.129902 45 H 4.442810 8.692031 12.671434 7.061749 7.970893 46 H 4.898035 7.424206 10.143896 3.962531 5.976761 47 H 6.786612 10.847468 14.530948 8.518958 9.634318 48 H 7.114956 9.884710 12.409024 6.215324 8.084535 6 7 8 9 10 6 N 0.000000 7 N 5.070920 0.000000 8 N 6.939627 2.255696 0.000000 9 N 7.609533 10.634296 12.619199 0.000000 10 C 3.223554 2.977719 4.496185 10.363234 0.000000 11 C 2.493973 4.455580 5.939484 10.043629 1.562501 12 C 3.558397 2.426513 3.608685 10.387129 1.547112 13 C 4.667687 3.429260 4.403593 11.811614 1.535047 14 C 3.024187 5.381474 7.022430 10.093696 2.551652 15 C 1.297229 4.886513 6.488279 8.869277 2.556515 16 C 5.517534 4.309024 4.669789 12.910742 2.578574 17 C 5.497028 3.725155 4.736826 12.209910 2.547212 18 C 1.376750 5.972382 7.734912 6.866381 4.435157 19 C 6.848784 5.234987 5.222369 14.210230 3.868332 20 C 6.832541 4.752534 5.280433 13.565736 3.843193 21 C 6.033072 2.198800 1.322379 12.217636 3.600855 22 C 2.313936 6.467519 7.934232 7.778902 4.814396 23 C 7.394418 5.396463 5.486740 14.486447 4.333887 24 C 2.451910 6.674444 8.569352 5.396371 5.539188 25 C 6.379885 1.324081 1.352869 11.665306 4.125833 26 C 3.741736 7.859435 9.644504 4.833329 6.831506 27 C 2.825744 6.459757 8.534891 4.836368 5.589077 28 C 4.875514 8.708225 10.559770 3.510786 7.926303 29 C 4.210824 7.464052 9.553183 3.513664 6.879918 30 C 5.069505 8.536828 10.523294 2.592375 7.953565 31 C 6.464840 9.663537 11.654192 1.162900 9.269896 32 H 3.328823 4.972264 6.097738 10.936928 2.144729 33 H 2.931754 2.727349 4.165242 9.403462 2.158222 34 H 4.035036 3.302301 3.920738 11.067091 2.193611 35 H 2.790001 5.280799 7.162723 9.304255 2.824952 36 H 4.061022 5.508388 6.979653 11.054949 2.766182 37 H 3.260355 6.386677 7.983227 10.143507 3.501705 38 H 3.771075 1.927696 4.060083 9.676679 1.934086 39 H 5.267570 3.577581 4.978970 11.507548 2.704054 40 H 7.580476 6.066827 5.770909 15.048762 4.731673 41 H 7.575995 5.333837 5.874446 13.979522 4.713006 42 H 6.384550 3.228064 2.150397 12.828827 4.008288 43 H 3.357448 7.326748 8.676275 7.751877 5.834314 44 H 7.085325 2.103133 2.148642 11.821558 4.961082 45 H 4.105512 8.282491 9.911849 5.634793 7.129397 46 H 2.441779 5.708357 7.866381 5.657898 4.799480 47 H 5.843156 9.662286 11.438449 3.490120 8.908815 48 H 4.840438 7.591929 9.740744 3.495447 7.202484 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525415 2.530785 0.000000 14 C 1.531070 3.902970 3.078116 0.000000 15 C 1.505245 2.900890 3.871850 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840867 4.487821 17 C 3.564621 3.644593 1.396942 3.624530 4.915839 18 C 3.674173 4.430594 5.906457 4.277751 2.220352 19 C 4.441621 4.406378 2.451469 4.858858 5.824878 20 C 4.739306 4.810590 2.442033 4.682422 6.167717 21 C 4.904413 2.535389 3.620222 6.122285 5.429755 22 C 3.914605 4.574171 6.191597 4.755699 2.439139 23 C 5.071454 5.093526 2.798981 5.190294 6.526999 24 C 4.937444 5.543386 7.039907 5.328382 3.582640 25 C 5.643581 3.476210 4.234965 6.569860 6.144498 26 C 6.169196 6.689512 8.337943 6.600721 4.730887 27 C 5.212646 5.778018 7.045889 5.373676 4.116126 28 C 7.358904 7.810967 9.438494 7.674807 5.977202 29 C 6.574462 7.043257 8.314351 6.644251 5.501767 30 C 7.539532 7.971593 9.434577 7.699974 6.305959 31 C 8.913909 9.291660 10.732743 9.006044 7.716908 32 H 1.094751 2.823937 2.626621 2.153542 2.108741 33 H 2.796540 1.093134 3.465572 4.139319 2.570713 34 H 2.763995 1.090055 2.831469 4.235992 3.112286 35 H 2.163328 4.173770 3.550870 1.090814 2.739576 36 H 2.172414 4.241508 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718948 38 H 3.220036 2.404581 2.743658 3.774723 3.745174 39 H 3.748194 3.875580 2.128541 3.623737 4.939885 40 H 5.154345 5.089975 3.427464 5.639889 6.465346 41 H 5.621763 5.719648 3.427543 5.384581 7.025900 42 H 5.094095 2.876375 3.923195 6.399899 5.613213 43 H 4.949478 5.453515 7.193318 5.796522 3.499383 44 H 6.491988 4.459096 5.035324 7.285574 6.982860 45 H 6.358064 6.876998 8.610093 6.906353 4.863034 46 H 4.554663 5.167882 6.194181 4.613959 3.703122 47 H 8.300483 8.719279 10.425320 8.649507 6.876044 48 H 7.036408 7.468464 8.560287 6.974915 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638271 6.819227 0.000000 19 C 1.385093 2.783140 7.997603 0.000000 20 C 2.757965 1.391392 8.153406 2.424611 0.000000 21 C 3.749308 4.310693 6.805452 4.513100 4.996263 22 C 6.654342 7.295801 1.373546 8.005633 8.559613 23 C 2.369243 2.387137 8.648402 1.387380 1.386452 24 C 7.910152 7.797607 1.470274 9.262302 9.166513 25 C 4.891055 4.357381 7.234418 5.566037 5.089731 26 C 9.125710 9.157973 2.511752 10.491468 10.523044 27 C 8.103129 7.571871 2.480184 9.406874 8.945054 28 C 10.318577 10.149670 3.780783 11.677297 11.528205 29 C 9.422751 8.738927 3.760231 10.709534 10.101961 30 C 10.458646 9.968728 4.274034 11.783291 11.343955 31 C 11.803163 11.185472 5.703488 13.113494 12.551173 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601891 5.471381 5.750681 34 H 2.892996 4.130124 4.760261 4.172767 5.125800 35 H 4.573126 3.844164 4.086318 5.594144 4.999553 36 H 3.385461 2.992912 5.344235 4.165918 3.840258 37 H 4.555325 4.623508 4.298509 5.515392 5.570459 38 H 4.028239 2.921364 4.919092 5.086806 4.241239 39 H 3.350485 1.084195 6.610220 3.867241 2.150577 40 H 2.153236 3.866448 8.647876 1.083359 3.410568 41 H 3.841984 2.166062 8.924245 3.399966 1.084112 42 H 3.673519 4.796425 7.078583 4.364072 5.360500 43 H 7.572297 8.335503 2.219037 8.912429 9.585641 44 H 5.780104 4.911273 7.940759 6.351324 5.550886 45 H 9.253183 9.552977 2.745354 10.620588 10.891494 46 H 7.335057 6.607441 2.664309 8.594667 7.969994 47 H 11.252824 11.181900 4.657736 12.619989 12.558915 48 H 9.759433 8.818166 4.628111 10.992017 10.148720 21 22 23 24 25 21 C 0.000000 22 C 6.867499 0.000000 23 C 5.063307 8.846821 0.000000 24 C 7.786034 2.540563 9.801304 0.000000 25 C 2.087619 7.659416 5.630166 7.912509 0.000000 26 C 8.847617 3.033576 11.104908 1.402817 9.047178 27 C 7.918499 3.774907 9.755229 1.402566 7.686548 28 C 9.873893 4.416549 12.207277 2.425100 9.858132 29 C 9.047814 4.958020 10.988548 2.425083 8.621242 30 C 9.970276 5.223013 12.161127 2.803999 9.669461 31 C 11.190960 6.628981 13.430969 4.233473 10.738325 32 H 4.946812 4.215610 4.831421 5.688060 6.037819 33 H 3.207411 3.818862 6.134440 4.615541 3.868705 34 H 2.649753 4.587622 5.116984 6.016648 4.136121 35 H 6.394344 4.860313 5.746439 4.886337 6.514141 36 H 6.149226 5.780918 4.332968 6.391111 6.576130 37 H 7.005724 4.634508 5.942482 5.357863 7.589634 38 H 3.681414 5.662932 5.141181 5.599659 3.149106 39 H 4.699354 7.278287 3.375277 7.419474 4.306501 40 H 5.019321 8.504635 2.161953 9.976479 6.308721 41 H 5.786033 9.433598 2.144037 9.841823 5.563813 42 H 1.081225 6.933361 5.151048 8.176010 3.147224 43 H 7.604781 1.080540 9.817458 2.949982 8.465615 44 H 3.132855 8.480295 6.223468 8.477158 1.081300 45 H 9.022513 2.738774 11.351462 2.164044 9.449600 46 H 7.295218 4.034306 8.845757 2.145320 6.955723 47 H 10.738632 5.079314 13.199933 3.408909 10.783014 48 H 9.357071 5.899339 11.139339 3.408915 8.699948 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413138 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810713 6.135810 8.077101 7.514722 8.391471 33 H 5.711235 4.899782 6.804193 6.136639 6.993285 34 H 7.054646 6.459521 8.268206 7.765181 8.588268 35 H 6.218230 4.678473 7.157655 5.863340 7.011499 36 H 7.681733 6.358322 8.739058 7.596698 8.708115 37 H 6.509754 5.556565 7.608115 6.806743 7.743819 38 H 6.931561 5.233715 7.778662 6.306060 7.511955 39 H 8.809197 7.014405 9.693005 8.088995 9.378342 40 H 11.146726 10.229917 12.381619 11.560014 12.577649 41 H 11.223113 9.490942 12.155837 10.570244 11.864576 42 H 9.169147 8.471545 10.276753 9.657598 10.504988 43 H 2.928295 4.320994 4.264207 5.322746 5.305435 44 H 9.610199 8.100056 10.308285 8.911150 9.992370 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308657 3.266092 0.000000 34 H 9.947911 2.613178 1.780647 0.000000 35 H 8.253523 3.059570 4.236410 4.734749 0.000000 36 H 9.986883 2.501908 4.709843 4.536121 1.776806 37 H 9.053670 2.480243 4.848698 4.879249 1.774771 38 H 8.676377 4.034271 2.581471 3.457318 3.469740 39 H 10.526385 4.294651 4.527795 4.586466 3.524152 40 H 13.934625 4.494936 6.149072 4.652558 6.469006 41 H 13.009056 5.783252 6.605272 6.127340 5.557041 42 H 11.772467 4.907606 3.594991 2.551399 6.828952 43 H 6.640988 5.149686 4.662019 5.370410 5.916750 44 H 10.962773 6.969923 4.761708 5.188188 7.111026 45 H 4.582912 6.844991 5.921218 7.079213 6.683534 46 H 4.601502 5.562979 4.407080 5.949260 3.821415 47 H 2.673087 8.957346 7.696090 9.110801 8.177097 48 H 2.675442 8.042474 6.624673 8.287381 6.081212 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977019 4.810022 0.000000 39 H 3.128247 4.679204 2.436519 0.000000 40 H 4.977232 6.168502 6.063161 4.950504 0.000000 41 H 4.501195 6.270263 4.793159 2.503315 4.298257 42 H 6.415359 7.181840 4.510657 5.360608 4.650385 43 H 6.817141 5.595821 6.657946 8.339772 9.342867 44 H 7.260023 8.336291 3.674932 4.696775 7.128543 45 H 7.993402 6.720379 7.462410 9.316081 11.186728 46 H 5.525587 4.944515 4.318994 5.993803 9.470398 47 H 9.725533 8.521654 8.810701 10.751652 13.286370 48 H 7.841935 7.221224 6.389131 8.062071 11.900643 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478923 7.598366 0.000000 44 H 5.837687 4.163681 9.288340 0.000000 45 H 11.662561 9.220934 2.269539 10.095479 0.000000 46 H 8.469992 7.913002 4.787389 7.344936 4.295206 47 H 13.207951 11.094190 4.716703 11.239952 2.456075 48 H 10.513078 10.057355 6.343997 8.869142 4.957936 46 47 48 46 H 0.000000 47 H 4.957703 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740797 0.0627392 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381496399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 330. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2261 2088. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3017. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2405 726. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000055 -0.000001106 -0.000000837 2 9 0.000000054 -0.000000826 -0.000000318 3 9 -0.000000114 0.000000141 -0.000000180 4 8 -0.000000183 0.000000406 -0.000000043 5 7 -0.000000386 -0.000000354 0.000000968 6 7 0.000000135 -0.000000166 -0.000000322 7 7 -0.000000126 -0.000000057 0.000000798 8 7 -0.000000264 -0.000000597 0.000001325 9 7 -0.000000162 0.000001023 0.000000181 10 6 0.000000169 -0.000000119 0.000000244 11 6 0.000000077 -0.000000083 -0.000000455 12 6 0.000000005 -0.000000372 0.000000232 13 6 -0.000000112 0.000000084 -0.000000371 14 6 0.000000117 0.000000192 -0.000000944 15 6 0.000000154 -0.000000072 -0.000000340 16 6 0.000000048 -0.000000446 0.000000081 17 6 0.000000014 0.000000489 0.000000102 18 6 -0.000000116 -0.000000274 -0.000000508 19 6 0.000000026 -0.000000326 -0.000000205 20 6 -0.000000198 0.000000474 0.000000058 21 6 0.000000210 -0.000000696 0.000001222 22 6 0.000000240 -0.000000653 -0.000000360 23 6 0.000000265 0.000000201 -0.000000254 24 6 0.000000124 -0.000000020 -0.000000286 25 6 -0.000000109 0.000000180 0.000001802 26 6 0.000000167 -0.000000175 -0.000000358 27 6 -0.000000128 0.000000507 -0.000000176 28 6 -0.000000139 -0.000000044 -0.000000117 29 6 -0.000000004 0.000000774 0.000000107 30 6 0.000000036 0.000000584 -0.000000167 31 6 0.000000004 0.000000864 0.000000016 32 1 0.000000161 -0.000000496 -0.000000659 33 1 -0.000000046 -0.000000371 0.000000459 34 1 -0.000000013 -0.000000867 0.000000232 35 1 0.000000045 0.000000647 -0.000000714 36 1 0.000000085 0.000000435 -0.000000896 37 1 0.000000120 0.000000222 -0.000001234 38 1 -0.000000005 0.000000499 0.000000546 39 1 -0.000000026 0.000000769 0.000000170 40 1 0.000000113 -0.000000675 -0.000000294 41 1 -0.000000082 0.000000879 0.000000071 42 1 -0.000000140 -0.000000945 0.000000973 43 1 0.000000188 -0.000001004 -0.000000582 44 1 -0.000000266 0.000000269 0.000001750 45 1 0.000000094 -0.000000619 -0.000000480 46 1 -0.000000037 0.000000681 -0.000000068 47 1 0.000000080 -0.000000129 -0.000000259 48 1 -0.000000130 0.000001171 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000056 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 47 DE= 2.41D-11 DEPred=-1.30D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 -1 0 Eigenvalues --- 0.00109 0.00271 0.00301 0.00366 0.00524 Eigenvalues --- 0.00578 0.00961 0.01280 0.01481 0.01497 Eigenvalues --- 0.01799 0.01923 0.02004 0.02049 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02169 0.02175 Eigenvalues --- 0.02189 0.02202 0.02207 0.02226 0.02236 Eigenvalues --- 0.02244 0.02263 0.02270 0.02284 0.02465 Eigenvalues --- 0.02506 0.02556 0.02877 0.03139 0.03884 Eigenvalues --- 0.04858 0.04899 0.05482 0.05609 0.05645 Eigenvalues --- 0.05699 0.05833 0.06216 0.06392 0.06514 Eigenvalues --- 0.06954 0.08201 0.08291 0.09300 0.12483 Eigenvalues --- 0.14460 0.15121 0.15293 0.15968 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16007 Eigenvalues --- 0.16033 0.16076 0.16212 0.16735 0.17718 Eigenvalues --- 0.17877 0.18790 0.19953 0.22040 0.22132 Eigenvalues --- 0.22717 0.22904 0.23239 0.24011 0.24115 Eigenvalues --- 0.24413 0.24640 0.24809 0.24915 0.25043 Eigenvalues --- 0.25097 0.25666 0.25827 0.26441 0.27073 Eigenvalues --- 0.27323 0.28258 0.28851 0.29790 0.30925 Eigenvalues --- 0.32000 0.32948 0.33630 0.34450 0.34482 Eigenvalues --- 0.34489 0.34535 0.34810 0.34962 0.35196 Eigenvalues --- 0.35395 0.35417 0.35469 0.35514 0.35552 Eigenvalues --- 0.35584 0.35667 0.35828 0.35910 0.36049 Eigenvalues --- 0.36266 0.41317 0.41901 0.42357 0.42482 Eigenvalues --- 0.43006 0.44392 0.44816 0.45536 0.46266 Eigenvalues --- 0.46605 0.46691 0.47422 0.47572 0.47619 Eigenvalues --- 0.48396 0.49233 0.49386 0.50311 0.52063 Eigenvalues --- 0.53236 0.53836 0.55497 0.56593 0.60783 Eigenvalues --- 0.63532 0.65853 1.26316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.84708293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36445 0.63555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 -0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 -0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 -0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 -0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 -0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 -0.00000 0.00000 2.84450 R21 2.06878 -0.00000 -0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 -0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 -0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 -0.00000 0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 -0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 -0.00000 0.00000 2.04725 R36 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 -0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 -0.00000 0.00000 -0.00000 2.65094 R41 2.65047 0.00000 -0.00000 0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 -0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 -0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 -0.00000 0.00000 2.64865 R50 2.05025 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.458706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735714 2.573462 2 9 0 -3.567714 -1.080801 1.756222 3 9 0 -7.015166 -1.102654 -1.407331 4 8 0 -0.869541 0.254834 -1.276631 5 7 0 -2.101412 2.039942 0.701054 6 7 0 1.542116 -1.029968 0.243578 7 7 0 -1.792105 2.733223 -0.416293 8 7 0 -3.458183 3.759794 0.705535 9 7 0 8.625535 0.996976 -1.659493 10 6 0 -1.554068 -0.222829 -0.148142 11 6 0 -0.890935 -1.577609 0.259576 12 6 0 -1.412764 0.801642 1.002530 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803686 -2.531196 -0.935094 15 6 0 0.471256 -1.400489 0.875064 16 6 0 -3.968250 -0.876544 0.479097 17 6 0 -3.517115 -0.278014 -1.770391 18 6 0 2.642940 -0.980768 1.068929 19 6 0 -5.306171 -1.098200 0.197460 20 6 0 -4.851312 -0.488161 -2.104647 21 6 0 -3.097131 2.664161 1.351999 22 6 0 2.394492 -1.330955 2.373639 23 6 0 -5.726275 -0.895029 -1.109084 24 6 0 3.935802 -0.567073 0.504065 25 6 0 -2.635847 3.752549 -0.368693 26 6 0 5.120707 -0.612713 1.253607 27 6 0 3.993194 -0.111767 -0.821301 28 6 0 6.326434 -0.211330 0.702657 29 6 0 5.194617 0.291293 -1.382630 30 6 0 6.371499 0.245304 -0.622804 31 6 0 7.614124 0.659713 -1.195122 32 1 0 -1.539169 -2.019391 1.023187 33 1 0 -0.350883 1.020549 1.141929 34 1 0 -1.825746 0.413261 1.933565 35 1 0 -0.142109 -2.116929 -1.697048 36 1 0 -1.792073 -2.691358 -1.373487 37 1 0 -0.407293 -3.498349 -0.614843 38 1 0 -1.043316 1.214370 -1.337378 39 1 0 -2.808360 0.031741 -2.530126 40 1 0 -5.993343 -1.417632 0.971686 41 1 0 -5.213282 -0.341965 -3.116034 42 1 0 -3.514931 2.294121 2.278044 43 1 0 3.077213 -1.367810 3.210360 44 1 0 -2.648508 4.514069 -1.136245 45 1 0 5.108010 -0.972554 2.277368 46 1 0 3.076937 -0.078983 -1.400277 47 1 0 7.237934 -0.251481 1.289551 48 1 0 5.229508 0.643813 -2.408112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623872 4.273435 6.295122 0.000000 5 N 5.083532 3.605892 6.202110 2.935192 0.000000 6 N 2.562773 5.329262 8.715381 3.126954 4.786327 7 N 5.943736 4.734912 6.555645 2.780956 1.350842 8 N 7.164155 4.954523 6.384335 4.786940 2.190603 9 N 9.356668 12.831974 15.783015 9.531727 11.033011 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680467 2.958961 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915307 4.121490 6.391105 2.807659 5.025572 15 C 1.752094 4.146313 7.832276 3.027808 4.299473 16 C 5.225329 1.353957 3.590743 3.736922 3.469905 17 C 6.255217 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249368 9.971246 4.400669 5.636391 19 C 6.528650 2.335011 2.344363 4.866963 4.513538 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965245 3.795996 6.095391 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147146 5.862904 23 C 7.489790 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624603 11.129420 5.190158 6.579004 25 C 7.083939 5.361428 6.620438 4.022213 2.088780 26 C 4.709848 8.715525 12.433827 6.560321 7.713682 27 C 4.973597 8.046737 11.068391 4.897746 6.640153 28 C 6.084225 9.987999 13.536794 7.477764 8.723349 29 C 6.292200 9.408160 12.289122 6.065195 7.786627 30 C 6.770533 10.305643 13.477214 7.270505 8.761481 31 C 8.196128 11.695012 14.736591 8.493712 9.994606 32 H 2.772038 2.352294 6.060889 3.302977 4.110726 33 H 3.292272 3.891147 7.444420 2.589355 2.073134 34 H 3.408386 2.301765 6.355286 3.353323 2.059409 35 H 4.377549 4.973269 6.953532 2.516182 5.183564 36 H 4.786382 3.942319 5.459472 3.088769 5.175385 37 H 3.819863 4.631927 7.073286 3.839013 5.939216 38 H 5.213673 4.605514 6.405973 0.977035 2.440561 39 H 6.462998 4.493011 4.499415 2.319491 3.869518 40 H 6.929776 2.571504 2.608266 5.839984 5.212983 41 H 8.352815 5.195446 2.597134 4.754751 5.470592 42 H 5.868734 3.415433 6.113241 4.877755 2.132966 43 H 2.449010 6.808226 11.101779 6.192167 6.687865 44 H 8.019493 6.365051 7.119605 4.617956 3.129902 45 H 4.442810 8.692036 12.671437 7.061763 7.970926 46 H 4.898034 7.424184 10.143890 3.962501 5.976682 47 H 6.786612 10.847469 14.530951 8.518967 9.634331 48 H 7.114954 9.884689 12.409019 6.215300 8.084459 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939612 2.255696 0.000000 9 N 7.609533 10.634252 12.619142 0.000000 10 C 3.223550 2.977720 4.496188 10.363224 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558387 2.426513 3.608685 10.387105 1.547111 13 C 4.667685 3.429264 4.403602 11.811608 1.535048 14 C 3.024192 5.381472 7.022434 10.093709 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517530 4.309031 4.669805 12.910734 2.578574 17 C 5.497029 3.725156 4.736832 12.209907 2.547212 18 C 1.376750 5.972374 7.734901 6.866381 4.435156 19 C 6.848782 5.234994 5.222386 14.210224 3.868332 20 C 6.832542 4.752537 5.280441 13.565736 3.843193 21 C 6.033059 2.198800 1.322379 12.217589 3.600858 22 C 2.313937 6.467524 7.934237 7.778901 4.814401 23 C 7.394417 5.396468 5.486754 14.486444 4.333887 24 C 2.451910 6.674425 8.569329 5.396371 5.539184 25 C 6.379869 1.324081 1.352869 11.665250 4.125836 26 C 3.741734 7.859442 9.644509 4.833329 6.831510 27 C 2.825746 6.459697 8.534824 4.836368 5.589060 28 C 4.875512 8.708221 10.559761 3.510786 7.926304 29 C 4.210825 7.463988 9.553109 3.513664 6.879901 30 C 5.069505 8.536792 10.523249 2.592375 7.953557 31 C 6.464841 9.663497 11.654140 1.162900 9.269886 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931740 2.727349 4.165239 9.403435 2.158223 34 H 4.035029 3.302301 3.920739 11.067070 2.193609 35 H 2.790005 5.280795 7.162725 9.304268 2.824952 36 H 4.061026 5.508385 6.979658 11.054961 2.766180 37 H 3.260366 6.386675 7.983231 10.143531 3.501704 38 H 3.771065 1.927693 4.060082 9.676657 1.934087 39 H 5.267571 3.577578 4.978971 11.507547 2.704053 40 H 7.580473 6.066835 5.770929 15.048755 4.731673 41 H 7.575998 5.333838 5.874453 13.979525 4.713006 42 H 6.384540 3.228064 2.150396 12.828784 4.008292 43 H 3.357448 7.326755 8.676282 7.751874 5.834319 44 H 7.085308 2.103133 2.148642 11.821496 4.961084 45 H 4.105508 8.282523 9.911884 5.634794 7.129408 46 H 2.441784 5.708266 7.866286 5.657898 4.799452 47 H 5.843154 9.662297 11.438458 3.490120 8.908821 48 H 4.840440 7.591840 9.740642 3.495447 7.202461 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487819 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858861 5.824877 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574179 6.191600 4.755696 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543375 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234974 6.569861 6.144496 26 C 6.169194 6.689520 8.337947 6.600714 4.730885 27 C 5.212648 5.777980 7.045878 5.373699 4.116127 28 C 7.358903 7.810967 9.438496 7.674804 5.977201 29 C 6.574464 7.043219 8.314340 6.644274 5.501768 30 C 7.539533 7.971573 9.434572 7.699985 6.305959 31 C 8.913910 9.291637 10.732737 9.006056 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112287 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623741 4.939888 40 H 5.154344 5.089974 3.427464 5.639891 6.465344 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923202 6.399906 5.613216 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035333 7.285575 6.982857 45 H 6.358059 6.877025 8.610101 6.906332 4.863031 46 H 4.554668 5.167823 6.194164 4.613999 3.703125 47 H 8.300481 8.719290 10.425324 8.649497 6.876042 48 H 7.036412 7.468411 8.560271 6.974948 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749320 4.310696 6.805444 4.513112 4.996268 22 C 6.654343 7.295805 1.373546 8.005633 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797608 1.470274 9.262299 9.166515 25 C 4.891068 4.357388 7.234407 5.566052 5.089739 26 C 9.125711 9.157977 2.511752 10.491469 10.523048 27 C 8.103117 7.571865 2.480184 9.406865 8.945051 28 C 10.318576 10.149673 3.780782 11.677297 11.528209 29 C 9.422739 8.738921 3.760231 10.709525 10.101958 30 C 10.458640 9.968727 4.274034 11.783286 11.343956 31 C 11.803156 11.185470 5.703488 13.113488 12.551173 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892991 4.130118 4.760259 4.172761 5.125794 35 H 4.573130 3.844171 4.086318 5.594149 4.999561 36 H 3.385464 2.992914 5.344236 4.165923 3.840263 37 H 4.555325 4.623510 4.298514 5.515393 5.570463 38 H 4.028243 2.921368 4.919088 5.086811 4.241244 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673531 4.796427 7.078577 4.364083 5.360503 43 H 7.572298 8.335508 2.219037 8.912429 9.585645 44 H 5.780118 4.911281 7.940747 6.351340 5.550897 45 H 9.253188 9.552985 2.745352 10.620592 10.891501 46 H 7.335040 6.607429 2.664310 8.594654 7.969988 47 H 11.252827 11.181907 4.657736 12.619991 12.558920 48 H 9.759417 8.818156 4.628111 10.992004 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786015 2.540563 9.801303 0.000000 25 C 2.087619 7.659420 5.630178 7.912485 0.000000 26 C 8.847624 3.033577 11.104910 1.402817 9.047182 27 C 7.918441 3.774905 9.755224 1.402566 7.686480 28 C 9.873888 4.416549 12.207278 2.425100 9.858124 29 C 9.047751 4.958019 10.988543 2.425083 8.621168 30 C 9.970240 5.223012 12.161126 2.803999 9.669417 31 C 11.190917 6.628980 13.430967 4.233473 10.738274 32 H 4.946820 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818870 6.134439 4.615527 3.868703 34 H 2.649754 4.587632 5.116978 6.016640 4.136121 35 H 6.394347 4.860309 5.746447 4.886340 6.514141 36 H 6.149231 5.780915 4.332973 6.391115 6.576132 37 H 7.005728 4.634504 5.942484 5.357874 7.589636 38 H 3.681413 5.662937 5.141186 5.599649 3.149105 39 H 4.699353 7.278292 3.375277 7.419476 4.306503 40 H 5.019334 8.504633 2.161953 9.976475 6.308737 41 H 5.786035 9.433602 2.144037 9.841826 5.563820 42 H 1.081225 6.933369 5.151054 8.175994 3.147224 43 H 7.604789 1.080540 9.817460 2.949981 8.465622 44 H 3.132855 8.480298 6.223483 8.477132 1.081300 45 H 9.022547 2.738776 11.351467 2.164044 9.449633 46 H 7.295134 4.034304 8.845749 2.145321 6.955624 47 H 10.738643 5.079315 13.199937 3.408909 10.783023 48 H 9.356985 5.899336 11.139331 3.408914 8.699844 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711244 4.899736 6.804193 6.136594 6.993262 34 H 7.054655 6.459488 8.268209 7.765148 8.588251 35 H 6.218221 4.678498 7.157650 5.863365 7.011508 36 H 7.681726 6.358342 8.739054 7.596719 8.708124 37 H 6.509745 5.556604 7.608113 6.806782 7.743838 38 H 6.931566 5.233679 7.778661 6.306023 7.511936 39 H 8.809203 7.014400 9.693009 8.088990 9.378342 40 H 11.146725 10.229907 12.381617 11.560004 12.577642 41 H 11.223119 9.490942 12.155843 10.570245 11.864579 42 H 9.169155 8.471492 10.276750 9.657541 10.504955 43 H 2.928296 4.320990 4.264207 5.322742 5.305432 44 H 9.610202 8.099984 10.308275 8.911070 9.992322 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308631 3.266092 0.000000 34 H 9.947892 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236408 4.734748 0.000000 36 H 9.986893 2.501909 4.709841 4.536120 1.776806 37 H 9.053692 2.480242 4.848698 4.879250 1.774771 38 H 8.676355 4.034271 2.581471 3.457316 3.469739 39 H 10.526384 4.294651 4.527795 4.586461 3.524159 40 H 13.934618 4.494935 6.149070 4.652553 6.469011 41 H 13.009059 5.783253 6.605272 6.127333 5.557051 42 H 11.772428 4.907616 3.594989 2.551402 6.828957 43 H 6.640985 5.149686 4.662028 5.370421 5.916745 44 H 10.962716 6.969927 4.761706 5.188189 7.111025 45 H 4.582913 6.844985 5.921249 7.079241 6.683512 46 H 4.601502 5.562984 4.407010 5.949210 3.821460 47 H 2.673087 8.957343 7.696103 9.110814 8.177085 48 H 2.675442 8.042478 6.624612 8.287335 6.081248 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128247 4.679207 2.436522 0.000000 40 H 4.977237 6.168502 6.063166 4.950504 0.000000 41 H 4.501199 6.270267 4.793163 2.503316 4.298257 42 H 6.415367 7.181847 4.510657 5.360607 4.650399 43 H 6.817139 5.595816 6.657952 8.339778 9.342865 44 H 7.260024 8.336292 3.674930 4.696778 7.128561 45 H 7.993383 6.720349 7.462428 9.316089 11.186731 46 H 5.525621 4.944576 4.318935 5.993792 9.470384 47 H 9.725523 8.521641 8.810708 10.751659 13.286371 48 H 7.841965 7.221278 6.389078 8.062062 11.900629 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478928 7.598376 0.000000 44 H 5.837696 4.163681 9.288345 0.000000 45 H 11.662568 9.220970 2.269546 10.095512 0.000000 46 H 8.469989 7.912927 4.787384 7.344832 4.295206 47 H 13.207958 11.094202 4.716704 11.239960 2.456075 48 H 10.513076 10.057276 6.343992 8.869028 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381674797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 347 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3156 2919. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000237 -0.000000933 -0.000000649 2 9 0.000000094 -0.000000829 -0.000000265 3 9 -0.000000027 0.000000155 -0.000000179 4 8 -0.000000044 0.000000386 0.000000158 5 7 -0.000000241 -0.000000382 0.000001102 6 7 0.000000144 -0.000000002 -0.000000523 7 7 -0.000000020 0.000000019 0.000000865 8 7 -0.000000140 -0.000000714 0.000001577 9 7 -0.000000148 0.000001017 0.000000176 10 6 -0.000000069 -0.000000057 -0.000000033 11 6 0.000000024 -0.000000139 -0.000000570 12 6 -0.000000007 -0.000000518 0.000000358 13 6 -0.000000047 0.000000022 -0.000000044 14 6 0.000000082 0.000000300 -0.000000871 15 6 -0.000000009 -0.000000319 -0.000000367 16 6 0.000000079 -0.000000356 -0.000000262 17 6 0.000000034 0.000000465 0.000000141 18 6 0.000000106 -0.000000297 -0.000000310 19 6 0.000000118 -0.000000345 -0.000000154 20 6 -0.000000018 0.000000539 -0.000000038 21 6 -0.000000160 -0.000000483 0.000001077 22 6 0.000000080 -0.000000737 -0.000000481 23 6 -0.000000015 0.000000104 -0.000000102 24 6 0.000000058 0.000000004 -0.000000268 25 6 -0.000000283 0.000000191 0.000001598 26 6 0.000000001 -0.000000216 -0.000000298 27 6 -0.000000066 0.000000470 -0.000000101 28 6 0.000000002 0.000000003 -0.000000039 29 6 -0.000000187 0.000000758 -0.000000106 30 6 -0.000000120 0.000000516 -0.000000033 31 6 0.000000260 0.000000934 -0.000000091 32 1 0.000000140 -0.000000459 -0.000000666 33 1 0.000000023 -0.000000418 0.000000425 34 1 0.000000038 -0.000000796 0.000000229 35 1 0.000000060 0.000000620 -0.000000743 36 1 0.000000105 0.000000419 -0.000000894 37 1 0.000000157 0.000000199 -0.000001234 38 1 -0.000000109 0.000000478 0.000000513 39 1 -0.000000083 0.000000791 0.000000117 40 1 0.000000087 -0.000000665 -0.000000326 41 1 -0.000000094 0.000000885 0.000000036 42 1 0.000000004 -0.000001000 0.000000881 43 1 0.000000131 -0.000001023 -0.000000593 44 1 -0.000000243 0.000000269 0.000001752 45 1 0.000000111 -0.000000555 -0.000000485 46 1 -0.000000055 0.000000648 -0.000000103 47 1 0.000000096 -0.000000088 -0.000000250 48 1 -0.000000082 0.000001140 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001752 RMS 0.000000497 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 0.000000051 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 48 DE= -5.73D-11 DEPred=-2.46D-11 R= 2.33D+00 Trust test= 2.33D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00086 0.00235 0.00310 0.00359 0.00529 Eigenvalues --- 0.00627 0.00962 0.01309 0.01480 0.01508 Eigenvalues --- 0.01796 0.01925 0.02010 0.02051 0.02063 Eigenvalues --- 0.02126 0.02133 0.02164 0.02167 0.02175 Eigenvalues --- 0.02191 0.02202 0.02205 0.02230 0.02241 Eigenvalues --- 0.02246 0.02264 0.02272 0.02284 0.02464 Eigenvalues --- 0.02505 0.02556 0.02880 0.03133 0.03893 Eigenvalues --- 0.04889 0.04899 0.05497 0.05613 0.05668 Eigenvalues --- 0.05715 0.05830 0.06208 0.06414 0.06521 Eigenvalues --- 0.06956 0.08223 0.08299 0.09308 0.12518 Eigenvalues --- 0.14492 0.15194 0.15310 0.15971 0.15992 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16035 0.16079 0.16221 0.16764 0.17721 Eigenvalues --- 0.17902 0.18798 0.19760 0.22040 0.22155 Eigenvalues --- 0.22720 0.22932 0.23284 0.24045 0.24127 Eigenvalues --- 0.24461 0.24634 0.24824 0.24922 0.25050 Eigenvalues --- 0.25098 0.25668 0.25833 0.26455 0.27167 Eigenvalues --- 0.27363 0.28283 0.28896 0.29814 0.30996 Eigenvalues --- 0.32058 0.32932 0.33623 0.34454 0.34482 Eigenvalues --- 0.34518 0.34541 0.34813 0.34971 0.35205 Eigenvalues --- 0.35396 0.35418 0.35472 0.35515 0.35575 Eigenvalues --- 0.35586 0.35674 0.35844 0.35907 0.36044 Eigenvalues --- 0.36266 0.41447 0.41996 0.42405 0.42477 Eigenvalues --- 0.43016 0.44423 0.44892 0.45545 0.46299 Eigenvalues --- 0.46624 0.46818 0.47442 0.47589 0.47616 Eigenvalues --- 0.48411 0.49290 0.49375 0.50327 0.52318 Eigenvalues --- 0.53239 0.53954 0.55608 0.56619 0.60896 Eigenvalues --- 0.63563 0.65838 1.26512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.77851880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54225 0.45775 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 0.00000 2.55861 R4 2.53061 0.00000 -0.00000 0.00000 -0.00000 2.53061 R5 2.65251 0.00000 -0.00000 0.00000 -0.00000 2.65251 R6 1.84633 0.00000 -0.00000 0.00000 -0.00000 1.84633 R7 2.55272 0.00000 -0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 -0.00000 0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 0.00000 2.53874 R10 2.45141 0.00000 -0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 0.00000 2.60168 R12 2.50215 0.00000 -0.00000 0.00000 0.00000 2.50215 R13 2.49893 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3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00265 0.00000 0.00000 -0.00000 0.00000 -0.00265 D99 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 -0.00000 0.00000 3.13821 D101 -3.13571 -0.00000 -0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 -0.00000 -0.00000 -0.00000 0.01444 D103 0.00506 0.00000 -0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 -0.00000 -0.00000 -0.00000 -3.12796 D105 3.13657 0.00000 0.00000 -0.00000 0.00000 3.13657 D106 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 -0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 -0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 -0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 -0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.183734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735711 2.573460 2 9 0 -3.567714 -1.080804 1.756220 3 9 0 -7.015164 -1.102654 -1.407336 4 8 0 -0.869542 0.254842 -1.276628 5 7 0 -2.101417 2.039941 0.701062 6 7 0 1.542118 -1.029968 0.243576 7 7 0 -1.792112 2.733227 -0.416283 8 7 0 -3.458193 3.759789 0.705548 9 7 0 8.625540 0.996960 -1.659498 10 6 0 -1.554068 -0.222826 -0.148141 11 6 0 -0.890934 -1.577606 0.259573 12 6 0 -1.412766 0.801642 1.002534 13 6 0 -3.035295 -0.462271 -0.472183 14 6 0 -0.803684 -2.531190 -0.935099 15 6 0 0.471257 -1.400487 0.875062 16 6 0 -3.968250 -0.876545 0.479094 17 6 0 -3.517114 -0.278009 -1.770392 18 6 0 2.642941 -0.980767 1.068927 19 6 0 -5.306171 -1.098202 0.197456 20 6 0 -4.851310 -0.488157 -2.104649 21 6 0 -3.097139 2.664156 1.352008 22 6 0 2.394492 -1.330951 2.373639 23 6 0 -5.726274 -0.895028 -1.109088 24 6 0 3.935804 -0.567074 0.504064 25 6 0 -2.635856 3.752551 -0.368679 26 6 0 5.120704 -0.612690 1.253614 27 6 0 3.993201 -0.111793 -0.821310 28 6 0 6.326432 -0.211311 0.702663 29 6 0 5.194625 0.291262 -1.382641 30 6 0 6.371503 0.245296 -0.622807 31 6 0 7.614129 0.659701 -1.195126 32 1 0 -1.539167 -2.019391 1.023183 33 1 0 -0.350885 1.020551 1.141933 34 1 0 -1.825746 0.413257 1.933568 35 1 0 -0.142108 -2.116920 -1.697053 36 1 0 -1.792071 -2.691352 -1.373493 37 1 0 -0.407290 -3.498344 -0.614851 38 1 0 -1.043318 1.214377 -1.337373 39 1 0 -2.808359 0.031749 -2.530126 40 1 0 -5.993343 -1.417636 0.971680 41 1 0 -5.213279 -0.341959 -3.116037 42 1 0 -3.514938 2.294111 2.278053 43 1 0 3.077212 -1.367806 3.210360 44 1 0 -2.648519 4.514073 -1.136230 45 1 0 5.108004 -0.972509 2.277383 46 1 0 3.076948 -0.079026 -1.400293 47 1 0 7.237929 -0.251444 1.289564 48 1 0 5.229520 0.643762 -2.408130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623870 4.273435 6.295122 0.000000 5 N 5.083528 3.605889 6.202110 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126956 4.786333 7 N 5.943733 4.734909 6.555642 2.780957 1.350842 8 N 7.164151 4.954518 6.384331 4.786940 2.190603 9 N 9.356669 12.831979 15.783016 9.531732 11.033026 10 C 3.868395 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364775 2.391283 3.840160 12 C 3.680464 2.958961 6.389107 2.405963 1.448624 13 C 5.015973 2.373148 4.138111 2.419064 2.917139 14 C 3.915308 4.121490 6.391104 2.807660 5.025572 15 C 1.752095 4.146315 7.832276 3.027808 4.299474 16 C 5.225328 1.353957 3.590743 3.736922 3.469903 17 C 6.255216 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249370 9.971246 4.400670 5.636394 19 C 6.528650 2.335011 2.344363 4.866963 4.513536 20 C 7.397160 4.111588 2.355019 4.134265 4.671746 21 C 5.965241 3.795991 6.095389 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147145 5.862903 23 C 7.489789 3.592197 1.339141 4.993808 5.003027 24 C 3.981609 7.624605 11.129421 5.190160 6.579010 25 C 7.083935 5.361424 6.620435 4.022214 2.088780 26 C 4.709848 8.715524 12.433826 6.560319 7.713676 27 C 4.973598 8.046744 11.068393 4.897754 6.640176 28 C 6.084225 9.988000 13.536794 7.477763 8.723347 29 C 6.292201 9.408167 12.289124 6.065203 7.786651 30 C 6.770533 10.305647 13.477215 7.270509 8.761493 31 C 8.196129 11.695017 14.736592 8.493717 9.994620 32 H 2.772039 2.352295 6.060889 3.302977 4.110725 33 H 3.292270 3.891148 7.444420 2.589354 2.073134 34 H 3.408382 2.301766 6.355288 3.353323 2.059409 35 H 4.377551 4.973269 6.953530 2.516182 5.183565 36 H 4.786384 3.942318 5.459470 3.088770 5.175385 37 H 3.819866 4.631928 7.073285 3.839014 5.939216 38 H 5.213671 4.605513 6.405972 0.977034 2.440562 39 H 6.462996 4.493011 4.499415 2.319491 3.869519 40 H 6.929776 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754751 5.470592 42 H 5.868729 3.415428 6.113239 4.877755 2.132966 43 H 2.449010 6.808226 11.101778 6.192165 6.687863 44 H 8.019490 6.365048 7.119601 4.617957 3.129902 45 H 4.442810 8.692032 12.671436 7.061758 7.970909 46 H 4.898034 7.424194 10.143894 3.962517 5.976719 47 H 6.786612 10.847467 14.530950 8.518964 9.634322 48 H 7.114955 9.884699 12.409023 6.215313 8.084493 6 7 8 9 10 6 N 0.000000 7 N 5.070911 0.000000 8 N 6.939618 2.255696 0.000000 9 N 7.609534 10.634269 12.619163 0.000000 10 C 3.223552 2.977720 4.496187 10.363229 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558391 2.426513 3.608685 10.387115 1.547112 13 C 4.667687 3.429262 4.403600 11.811611 1.535048 14 C 3.024191 5.381472 7.022433 10.093705 2.551651 15 C 1.297229 4.886512 6.488279 8.869278 2.556516 16 C 5.517532 4.309029 4.669800 12.910738 2.578574 17 C 5.497029 3.725155 4.736830 12.209910 2.547212 18 C 1.376750 5.972378 7.734905 6.866382 4.435157 19 C 6.848783 5.234991 5.222381 14.210227 3.868332 20 C 6.832543 4.752535 5.280439 13.565738 3.843193 21 C 6.033065 2.198800 1.322379 12.217606 3.600858 22 C 2.313936 6.467524 7.934235 7.778902 4.814400 23 C 7.394418 5.396466 5.486749 14.486447 4.333887 24 C 2.451910 6.674433 8.569337 5.396372 5.539186 25 C 6.379875 1.324081 1.352869 11.665271 4.125836 26 C 3.741735 7.859437 9.644503 4.833329 6.831508 27 C 2.825745 6.459724 8.534853 4.836369 5.589068 28 C 4.875513 8.708221 10.559761 3.510786 7.926304 29 C 4.210824 7.464016 9.553140 3.513664 6.879909 30 C 5.069505 8.536806 10.523266 2.592375 7.953561 31 C 6.464841 9.663513 11.654159 1.162900 9.269891 32 H 3.328823 4.972265 6.097743 10.936930 2.144730 33 H 2.931746 2.727349 4.165240 9.403446 2.158223 34 H 4.035031 3.302301 3.920739 11.067078 2.193609 35 H 2.790004 5.280797 7.162725 9.304263 2.824952 36 H 4.061025 5.508385 6.979656 11.054957 2.766180 37 H 3.260363 6.386676 7.983230 10.143524 3.501704 38 H 3.771069 1.927694 4.060082 9.676666 1.934086 39 H 5.267571 3.577579 4.978971 11.507549 2.704053 40 H 7.580474 6.066832 5.770922 15.048758 4.731673 41 H 7.575998 5.333837 5.874451 13.979526 4.713006 42 H 6.384544 3.228064 2.150396 12.828800 4.008291 43 H 3.357448 7.326754 8.676280 7.751876 5.834318 44 H 7.085315 2.103133 2.148642 11.821519 4.961084 45 H 4.105510 8.282506 9.911864 5.634794 7.129403 46 H 2.441781 5.708308 7.866329 5.657899 4.799465 47 H 5.843155 9.662289 11.438449 3.490120 8.908818 48 H 4.840439 7.591879 9.740687 3.495448 7.202471 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487820 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430592 5.906457 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858860 5.824877 20 C 4.739307 4.810588 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429755 22 C 3.914605 4.574177 6.191599 4.755697 2.439139 23 C 5.071455 5.093524 2.798980 5.190297 6.527000 24 C 4.937444 5.543380 7.039906 5.328386 3.582639 25 C 5.643583 3.476210 4.234972 6.569862 6.144497 26 C 6.169195 6.689515 8.337945 6.600719 4.730886 27 C 5.212647 5.777997 7.045884 5.373689 4.116127 28 C 7.358904 7.810966 9.438495 7.674807 5.977202 29 C 6.574463 7.043235 8.314345 6.644264 5.501768 30 C 7.539533 7.971581 9.434575 7.699981 6.305959 31 C 8.913910 9.291646 10.732740 9.006052 7.716909 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235992 3.112286 35 H 2.163328 4.173769 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623739 4.939887 40 H 5.154344 5.089974 3.427464 5.639891 6.465345 41 H 5.621765 5.719646 3.427543 5.384585 7.025902 42 H 5.094100 2.876376 3.923200 6.399904 5.613215 43 H 4.949479 5.453522 7.193321 5.796520 3.499383 44 H 6.491990 4.459096 5.035331 7.285575 6.982859 45 H 6.358062 6.877011 8.610097 6.906343 4.863033 46 H 4.554666 5.167850 6.194173 4.613980 3.703123 47 H 8.300482 8.719283 10.425322 8.649504 6.876043 48 H 7.036411 7.468435 8.560279 6.974933 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819229 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749316 4.310695 6.805447 4.513109 4.996266 22 C 6.654342 7.295804 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797608 1.470274 9.262300 9.166515 25 C 4.891065 4.357387 7.234412 5.566048 5.089738 26 C 9.125710 9.157976 2.511752 10.491469 10.523047 27 C 8.103123 7.571869 2.480184 9.406870 8.945054 28 C 10.318576 10.149672 3.780783 11.677297 11.528208 29 C 9.422745 8.738925 3.760231 10.709530 10.101961 30 C 10.458643 9.968728 4.274034 11.783288 11.343957 31 C 11.803159 11.185473 5.703488 13.113491 12.551175 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138074 4.493651 3.601888 5.471380 5.750680 34 H 2.892992 4.130120 4.760260 4.172763 5.125796 35 H 4.573129 3.844170 4.086318 5.594148 4.999559 36 H 3.385463 2.992913 5.344235 4.165922 3.840261 37 H 4.555324 4.623509 4.298513 5.515392 5.570461 38 H 4.028242 2.921367 4.919090 5.086810 4.241243 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673527 4.796426 7.078579 4.364079 5.360502 43 H 7.572297 8.335507 2.219037 8.912428 9.585644 44 H 5.780114 4.911280 7.940752 6.351336 5.550895 45 H 9.253185 9.552982 2.745353 10.620589 10.891498 46 H 7.335049 6.607436 2.664309 8.594661 7.969993 47 H 11.252825 11.181904 4.657736 12.619990 12.558919 48 H 9.759425 8.818162 4.628111 10.992010 10.148718 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063313 8.846822 0.000000 24 C 7.786022 2.540563 9.801304 0.000000 25 C 2.087619 7.659419 5.630175 7.912494 0.000000 26 C 8.847618 3.033576 11.104909 1.402817 9.047176 27 C 7.918467 3.774906 9.755227 1.402567 7.686509 28 C 9.873887 4.416549 12.207278 2.425100 9.858123 29 C 9.047778 4.958020 10.988547 2.425083 8.621199 30 C 9.970253 5.223013 12.161127 2.804000 9.669433 31 C 11.190933 6.628981 13.430969 4.233473 10.738293 32 H 4.946818 4.215609 4.831421 5.688060 6.037823 33 H 3.207409 3.818869 6.134439 4.615532 3.868703 34 H 2.649753 4.587629 5.116979 6.016643 4.136121 35 H 6.394347 4.860310 5.746445 4.886339 6.514142 36 H 6.149229 5.780916 4.332971 6.391113 6.576131 37 H 7.005727 4.634506 5.942483 5.357871 7.589636 38 H 3.681414 5.662936 5.141185 5.599653 3.149106 39 H 4.699353 7.278291 3.375277 7.419477 4.306503 40 H 5.019330 8.504633 2.161953 9.976477 6.308733 41 H 5.786035 9.433601 2.144037 9.841826 5.563820 42 H 1.081225 6.933367 5.151052 8.176000 3.147224 43 H 7.604787 1.080540 9.817459 2.949981 8.465620 44 H 3.132855 8.480297 6.223479 8.477142 1.081300 45 H 9.022528 2.738775 11.351465 2.164044 9.449614 46 H 7.295173 4.034305 8.845754 2.145321 6.955669 47 H 10.738633 5.079315 13.199935 3.408909 10.783014 48 H 9.357023 5.899338 11.139336 3.408915 8.699889 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135811 8.077100 7.514723 8.391472 33 H 5.711238 4.899756 6.804191 6.136614 6.993271 34 H 7.054649 6.459503 8.268206 7.765162 8.588257 35 H 6.218226 4.678487 7.157653 5.863354 7.011505 36 H 7.681731 6.358333 8.739057 7.596709 8.708121 37 H 6.509753 5.556588 7.608117 6.806767 7.743832 38 H 6.931563 5.233696 7.778660 6.306039 7.511944 39 H 8.809201 7.014404 9.693008 8.088994 9.378344 40 H 11.146725 10.229912 12.381618 11.560009 12.577645 41 H 11.223117 9.490944 12.155842 10.570246 11.864579 42 H 9.169148 8.471515 10.276748 9.657566 10.504968 43 H 2.928295 4.320992 4.264207 5.322744 5.305434 44 H 9.610197 8.100016 10.308275 8.911104 9.992340 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308641 3.266093 0.000000 34 H 9.947900 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236409 4.734748 0.000000 36 H 9.986890 2.501908 4.709842 4.536120 1.776806 37 H 9.053686 2.480242 4.848699 4.879249 1.774771 38 H 8.676364 4.034271 2.581471 3.457317 3.469740 39 H 10.526386 4.294650 4.527794 4.586462 3.524157 40 H 13.934622 4.494935 6.149071 4.652554 6.469010 41 H 13.009059 5.783253 6.605272 6.127335 5.557048 42 H 11.772442 4.907613 3.594990 2.551401 6.828956 43 H 6.640987 5.149686 4.662026 5.370417 5.916747 44 H 10.962737 6.969926 4.761706 5.188189 7.111026 45 H 4.582913 6.844988 5.921233 7.079226 6.683523 46 H 4.601503 5.562982 4.407042 5.949233 3.821439 47 H 2.673087 8.957345 7.696095 9.110806 8.177092 48 H 2.675443 8.042476 6.624639 8.287355 6.081232 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128246 4.679205 2.436522 0.000000 40 H 4.977236 6.168502 6.063165 4.950504 0.000000 41 H 4.501197 6.270266 4.793162 2.503316 4.298257 42 H 6.415364 7.181845 4.510657 5.360608 4.650395 43 H 6.817140 5.595818 6.657951 8.339776 9.342866 44 H 7.260024 8.336292 3.674932 4.696778 7.128556 45 H 7.993393 6.720366 7.462418 9.316086 11.186729 46 H 5.525604 4.944549 4.318963 5.993799 9.470391 47 H 9.725530 8.521651 8.810703 10.751657 13.286370 48 H 7.841951 7.221255 6.389102 8.062068 11.900636 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598373 0.000000 44 H 5.837695 4.163681 9.288344 0.000000 45 H 11.662566 9.220950 2.269542 10.095493 0.000000 46 H 8.469993 7.912961 4.787387 7.344880 4.295206 47 H 13.207956 11.094193 4.716703 11.239951 2.456075 48 H 10.513079 10.057311 6.343995 8.869078 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379768375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2253. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000064 -0.000000835 -0.000000617 2 9 0.000000117 -0.000000826 -0.000000245 3 9 0.000000026 0.000000166 -0.000000159 4 8 -0.000000049 0.000000447 0.000000130 5 7 -0.000000084 -0.000000365 0.000000705 6 7 0.000000016 0.000000004 -0.000000294 7 7 -0.000000134 0.000000153 0.000001260 8 7 -0.000000149 -0.000000210 0.000001571 9 7 -0.000000091 0.000001042 0.000000149 10 6 0.000000060 -0.000000019 0.000000055 11 6 0.000000115 -0.000000135 -0.000000497 12 6 -0.000000006 -0.000000414 0.000000365 13 6 0.000000029 0.000000021 -0.000000090 14 6 0.000000115 0.000000301 -0.000000903 15 6 0.000000173 -0.000000346 -0.000000550 16 6 0.000000023 -0.000000409 -0.000000095 17 6 -0.000000090 0.000000483 -0.000000032 18 6 0.000000021 -0.000000219 -0.000000499 19 6 0.000000003 -0.000000341 -0.000000255 20 6 -0.000000080 0.000000511 0.000000030 21 6 -0.000000045 -0.000000807 0.000001103 22 6 0.000000189 -0.000000819 -0.000000540 23 6 0.000000055 0.000000135 -0.000000175 24 6 0.000000046 0.000000018 -0.000000295 25 6 -0.000000229 -0.000000224 0.000001346 26 6 0.000000071 -0.000000200 -0.000000370 27 6 -0.000000022 0.000000498 -0.000000105 28 6 0.000000018 0.000000064 -0.000000260 29 6 -0.000000024 0.000000762 0.000000034 30 6 -0.000000026 0.000000555 -0.000000068 31 6 -0.000000162 0.000000790 0.000000103 32 1 0.000000111 -0.000000466 -0.000000650 33 1 -0.000000056 -0.000000458 0.000000427 34 1 0.000000023 -0.000000824 0.000000249 35 1 0.000000040 0.000000606 -0.000000726 36 1 0.000000084 0.000000409 -0.000000908 37 1 0.000000149 0.000000205 -0.000001242 38 1 -0.000000079 0.000000421 0.000000506 39 1 -0.000000078 0.000000779 0.000000146 40 1 0.000000100 -0.000000664 -0.000000307 41 1 -0.000000065 0.000000879 0.000000081 42 1 -0.000000103 -0.000001025 0.000001040 43 1 0.000000180 -0.000001039 -0.000000535 44 1 -0.000000276 0.000000299 0.000001781 45 1 0.000000112 -0.000000608 -0.000000466 46 1 -0.000000020 0.000000679 -0.000000066 47 1 0.000000039 -0.000000129 -0.000000275 48 1 -0.000000111 0.000001154 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001781 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000030 Search for a local minimum. Step number 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 49 DE= 6.91D-11 DEPred=-1.18D-11 R=-5.84D+00 Trust test=-5.84D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00103 0.00265 0.00298 0.00368 0.00523 Eigenvalues --- 0.00570 0.00961 0.01278 0.01476 0.01498 Eigenvalues --- 0.01798 0.01922 0.02000 0.02049 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02168 0.02175 Eigenvalues --- 0.02189 0.02202 0.02207 0.02227 0.02236 Eigenvalues --- 0.02245 0.02263 0.02270 0.02284 0.02466 Eigenvalues --- 0.02506 0.02555 0.02876 0.03153 0.03886 Eigenvalues --- 0.04866 0.04900 0.05487 0.05608 0.05653 Eigenvalues --- 0.05702 0.05831 0.06214 0.06405 0.06520 Eigenvalues --- 0.06950 0.08211 0.08291 0.09302 0.12472 Eigenvalues --- 0.14467 0.15086 0.15362 0.15968 0.15992 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16036 0.16075 0.16210 0.16731 0.17741 Eigenvalues --- 0.17872 0.18803 0.19913 0.22038 0.22158 Eigenvalues --- 0.22713 0.22957 0.23234 0.23996 0.24122 Eigenvalues --- 0.24440 0.24638 0.24804 0.24923 0.25046 Eigenvalues --- 0.25117 0.25671 0.25824 0.26459 0.27047 Eigenvalues --- 0.27356 0.28275 0.28903 0.29808 0.30961 Eigenvalues --- 0.32065 0.32950 0.33695 0.34445 0.34476 Eigenvalues --- 0.34487 0.34544 0.34813 0.34943 0.35199 Eigenvalues --- 0.35396 0.35418 0.35474 0.35516 0.35562 Eigenvalues --- 0.35585 0.35667 0.35843 0.35911 0.36054 Eigenvalues --- 0.36295 0.41305 0.41915 0.42340 0.42493 Eigenvalues --- 0.43007 0.44463 0.44811 0.45546 0.46305 Eigenvalues --- 0.46584 0.46667 0.47411 0.47574 0.47620 Eigenvalues --- 0.48386 0.49280 0.49392 0.50378 0.52079 Eigenvalues --- 0.53238 0.53846 0.55519 0.56606 0.60768 Eigenvalues --- 0.63504 0.65958 1.26333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.55136118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64581 0.35419 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 -0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 0.00000 1.84633 R7 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 -0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 -0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 -0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 -0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 -0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 -0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R28 2.06584 -0.00000 -0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 -0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 -0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 -0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 -0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 -0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 -0.00000 0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 -0.00000 0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 -0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 -0.00000 0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 -0.00000 0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 -0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 -0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 -0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 -0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 -0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 -0.00000 0.00000 1.79205 A8 1.79033 -0.00000 -0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 -0.00000 -0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 -0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 -0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 -0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 -0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 -0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 -0.00000 0.00000 -0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 -0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 -0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 -0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 -0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 -0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 -0.00000 0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 -0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 -0.00000 -0.00000 0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 -0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 -0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 -0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 -0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 -0.00000 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A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 -0.00000 0.00000 0.00000 2.10075 A77 2.09011 0.00000 0.00000 -0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A79 2.10038 -0.00000 -0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 0.00000 0.00000 -0.00000 0.00000 2.08977 A82 2.09514 -0.00000 -0.00000 0.00000 0.00000 2.09514 A83 2.09827 -0.00000 -0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D1 0.00646 -0.00000 -0.00000 -0.00000 -0.00000 0.00646 D2 3.12353 -0.00000 -0.00000 -0.00000 -0.00000 3.12353 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 0.00000 -0.00000 0.00000 -0.00000 3.13224 D5 -2.78680 -0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 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-3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 -0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 -0.00000 0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 -0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.680050D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735708 2.573462 2 9 0 -3.567714 -1.080804 1.756220 3 9 0 -7.015164 -1.102655 -1.407336 4 8 0 -0.869541 0.254840 -1.276628 5 7 0 -2.101417 2.039941 0.701060 6 7 0 1.542117 -1.029967 0.243576 7 7 0 -1.792110 2.733226 -0.416285 8 7 0 -3.458192 3.759790 0.705545 9 7 0 8.625540 0.996961 -1.659498 10 6 0 -1.554068 -0.222827 -0.148141 11 6 0 -0.890934 -1.577606 0.259574 12 6 0 -1.412766 0.801642 1.002533 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803684 -2.531191 -0.935097 15 6 0 0.471257 -1.400486 0.875063 16 6 0 -3.968250 -0.876545 0.479094 17 6 0 -3.517114 -0.278010 -1.770392 18 6 0 2.642941 -0.980766 1.068928 19 6 0 -5.306171 -1.098203 0.197456 20 6 0 -4.851311 -0.488159 -2.104649 21 6 0 -3.097138 2.664157 1.352006 22 6 0 2.394492 -1.330949 2.373639 23 6 0 -5.726274 -0.895029 -1.109087 24 6 0 3.935804 -0.567073 0.504064 25 6 0 -2.635855 3.752550 -0.368683 26 6 0 5.120705 -0.612698 1.253612 27 6 0 3.993199 -0.111785 -0.821308 28 6 0 6.326433 -0.211318 0.702661 29 6 0 5.194623 0.291271 -1.382638 30 6 0 6.371503 0.245297 -0.622807 31 6 0 7.614129 0.659702 -1.195126 32 1 0 -1.539167 -2.019390 1.023184 33 1 0 -0.350886 1.020551 1.141934 34 1 0 -1.825748 0.413258 1.933567 35 1 0 -0.142108 -2.116922 -1.697051 36 1 0 -1.792071 -2.691354 -1.373491 37 1 0 -0.407290 -3.498344 -0.614848 38 1 0 -1.043317 1.214376 -1.337373 39 1 0 -2.808359 0.031748 -2.530126 40 1 0 -5.993343 -1.417637 0.971681 41 1 0 -5.213280 -0.341960 -3.116036 42 1 0 -3.514939 2.294113 2.278050 43 1 0 3.077212 -1.367803 3.210361 44 1 0 -2.648517 4.514072 -1.136233 45 1 0 5.108006 -0.972524 2.277378 46 1 0 3.076945 -0.079012 -1.400288 47 1 0 7.237932 -0.251458 1.289559 48 1 0 5.229517 0.643777 -2.408125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623869 4.273435 6.295122 0.000000 5 N 5.083527 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126955 4.786332 7 N 5.943731 4.734911 6.555644 2.780957 1.350842 8 N 7.164149 4.954520 6.384332 4.786940 2.190603 9 N 9.356669 12.831979 15.783016 9.531731 11.033025 10 C 3.868395 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680462 2.958961 6.389107 2.405964 1.448624 13 C 5.015973 2.373148 4.138111 2.419064 2.917140 14 C 3.915309 4.121489 6.391104 2.807659 5.025572 15 C 1.752095 4.146314 7.832276 3.027808 4.299473 16 C 5.225328 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249370 9.971246 4.400669 5.636393 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397160 4.111588 2.355019 4.134266 4.671746 21 C 5.965240 3.795993 6.095389 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147144 5.862902 23 C 7.489789 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624605 11.129421 5.190159 6.579010 25 C 7.083933 5.361426 6.620436 4.022213 2.088780 26 C 4.709848 8.715525 12.433826 6.560319 7.713680 27 C 4.973598 8.046742 11.068393 4.897752 6.640171 28 C 6.084225 9.988000 13.536794 7.477763 8.723350 29 C 6.292201 9.408166 12.289124 6.065201 7.786646 30 C 6.770533 10.305646 13.477215 7.270508 8.761492 31 C 8.196129 11.695017 14.736592 8.493716 9.994619 32 H 2.772039 2.352294 6.060889 3.302977 4.110725 33 H 3.292267 3.891147 7.444420 2.589354 2.073134 34 H 3.408381 2.301765 6.355287 3.353323 2.059409 35 H 4.377551 4.973269 6.953530 2.516182 5.183565 36 H 4.786384 3.942318 5.459470 3.088770 5.175385 37 H 3.819867 4.631927 7.073286 3.839013 5.939216 38 H 5.213670 4.605513 6.405973 0.977034 2.440562 39 H 6.462996 4.493011 4.499415 2.319492 3.869518 40 H 6.929776 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754751 5.470591 42 H 5.868728 3.415430 6.113239 4.877755 2.132966 43 H 2.449010 6.808226 11.101779 6.192164 6.687863 44 H 8.019488 6.365049 7.119602 4.617956 3.129902 45 H 4.442810 8.692034 12.671437 7.061759 7.970916 46 H 4.898034 7.424192 10.143893 3.962512 5.976709 47 H 6.786612 10.847468 14.530951 8.518965 9.634328 48 H 7.114955 9.884697 12.409022 6.215309 8.084485 6 7 8 9 10 6 N 0.000000 7 N 5.070909 0.000000 8 N 6.939617 2.255696 0.000000 9 N 7.609534 10.634267 12.619161 0.000000 10 C 3.223551 2.977720 4.496188 10.363228 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558391 2.426513 3.608685 10.387114 1.547111 13 C 4.667686 3.429263 4.403600 11.811611 1.535048 14 C 3.024191 5.381472 7.022433 10.093705 2.551651 15 C 1.297229 4.886511 6.488279 8.869277 2.556515 16 C 5.517532 4.309030 4.669802 12.910737 2.578574 17 C 5.497029 3.725156 4.736830 12.209909 2.547212 18 C 1.376750 5.972376 7.734904 6.866381 4.435157 19 C 6.848783 5.234993 5.222382 14.210227 3.868332 20 C 6.832543 4.752536 5.280439 13.565738 3.843193 21 C 6.033064 2.198800 1.322379 12.217605 3.600858 22 C 2.313936 6.467522 7.934235 7.778902 4.814399 23 C 7.394418 5.396467 5.486750 14.486447 4.333887 24 C 2.451910 6.674431 8.569336 5.396371 5.539185 25 C 6.379873 1.324081 1.352869 11.665268 4.125836 26 C 3.741735 7.859439 9.644507 4.833329 6.831509 27 C 2.825746 6.459716 8.534846 4.836369 5.589066 28 C 4.875513 8.708222 10.559764 3.510786 7.926304 29 C 4.210825 7.464009 9.553133 3.513664 6.879907 30 C 5.069505 8.536804 10.523264 2.592375 7.953560 31 C 6.464841 9.663510 11.654157 1.162900 9.269890 32 H 3.328823 4.972265 6.097744 10.936929 2.144730 33 H 2.931745 2.727349 4.165239 9.403446 2.158223 34 H 4.035032 3.302301 3.920739 11.067079 2.193609 35 H 2.790004 5.280796 7.162725 9.304264 2.824952 36 H 4.061025 5.508386 6.979657 11.054957 2.766180 37 H 3.260363 6.386676 7.983230 10.143523 3.501704 38 H 3.771067 1.927693 4.060082 9.676664 1.934087 39 H 5.267571 3.577579 4.978970 11.507549 2.704053 40 H 7.580474 6.066834 5.770925 15.048758 4.731673 41 H 7.575998 5.333838 5.874451 13.979526 4.713006 42 H 6.384544 3.228064 2.150396 12.828800 4.008291 43 H 3.357448 7.326753 8.676280 7.751875 5.834318 44 H 7.085313 2.103133 2.148642 11.821516 4.961084 45 H 4.105509 8.282512 9.911872 5.634794 7.129405 46 H 2.441782 5.708296 7.866317 5.657898 4.799462 47 H 5.843155 9.662293 11.438455 3.490120 8.908819 48 H 4.840440 7.591869 9.740676 3.495447 7.202469 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840868 4.487820 17 C 3.564623 3.644591 1.396942 3.624534 4.915840 18 C 3.674173 4.430592 5.906457 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858860 5.824877 20 C 4.739307 4.810588 2.442033 4.682426 6.167719 21 C 4.904416 2.535390 3.620228 6.122288 5.429755 22 C 3.914605 4.574177 6.191599 4.755697 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543379 7.039905 5.328385 3.582639 25 C 5.643582 3.476210 4.234972 6.569861 6.144496 26 C 6.169195 6.689518 8.337946 6.600716 4.730886 27 C 5.212647 5.777993 7.045883 5.373692 4.116127 28 C 7.358903 7.810968 9.438496 7.674805 5.977201 29 C 6.574464 7.043232 8.314344 6.644266 5.501768 30 C 7.539533 7.971580 9.434574 7.699981 6.305959 31 C 8.913910 9.291646 10.732740 9.006053 7.716909 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831465 4.235992 3.112287 35 H 2.163328 4.173769 3.550873 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154344 5.089974 3.427464 5.639891 6.465345 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094100 2.876376 3.923200 6.399904 5.613216 43 H 4.949479 5.453522 7.193321 5.796520 3.499383 44 H 6.491989 4.459096 5.035332 7.285575 6.982858 45 H 6.358060 6.877017 8.610098 6.906339 4.863032 46 H 4.554667 5.167843 6.194170 4.613986 3.703124 47 H 8.300482 8.719288 10.425324 8.649501 6.876043 48 H 7.036411 7.468429 8.560277 6.974937 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819229 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749317 4.310694 6.805447 4.513109 4.996266 22 C 6.654342 7.295804 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797608 1.470274 9.262300 9.166515 25 C 4.891066 4.357386 7.234410 5.566049 5.089738 26 C 9.125711 9.157977 2.511752 10.491469 10.523048 27 C 8.103121 7.571868 2.480184 9.406869 8.945053 28 C 10.318576 10.149673 3.780782 11.677297 11.528209 29 C 9.422743 8.738925 3.760231 10.709529 10.101960 30 C 10.458642 9.968728 4.274034 11.783288 11.343957 31 C 11.803159 11.185472 5.703488 13.113491 12.551175 32 H 2.739082 3.840410 4.309393 3.964937 4.806070 33 H 4.138073 4.493651 3.601888 5.471380 5.750680 34 H 2.892992 4.130119 4.760261 4.172762 5.125795 35 H 4.573129 3.844170 4.086317 5.594148 4.999560 36 H 3.385463 2.992914 5.344235 4.165922 3.840262 37 H 4.555324 4.623510 4.298513 5.515392 5.570462 38 H 4.028243 2.921368 4.919088 5.086811 4.241244 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673528 4.796426 7.078580 4.364080 5.360501 43 H 7.572297 8.335507 2.219037 8.912428 9.585644 44 H 5.780116 4.911279 7.940750 6.351337 5.550896 45 H 9.253186 9.552983 2.745353 10.620590 10.891499 46 H 7.335046 6.607434 2.664310 8.594659 7.969991 47 H 11.252826 11.181905 4.657736 12.619991 12.558919 48 H 9.759423 8.818160 4.628111 10.992009 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063313 8.846822 0.000000 24 C 7.786021 2.540563 9.801304 0.000000 25 C 2.087619 7.659418 5.630176 7.912492 0.000000 26 C 8.847622 3.033576 11.104910 1.402817 9.047179 27 C 7.918461 3.774906 9.755226 1.402566 7.686502 28 C 9.873890 4.416549 12.207278 2.425100 9.858126 29 C 9.047772 4.958019 10.988546 2.425083 8.621192 30 C 9.970252 5.223012 12.161127 2.803999 9.669431 31 C 11.190932 6.628981 13.430969 4.233473 10.738290 32 H 4.946818 4.215609 4.831421 5.688060 6.037823 33 H 3.207409 3.818868 6.134439 4.615532 3.868703 34 H 2.649753 4.587630 5.116978 6.016644 4.136121 35 H 6.394346 4.860310 5.746445 4.886339 6.514141 36 H 6.149229 5.780916 4.332972 6.391113 6.576131 37 H 7.005728 4.634506 5.942484 5.357871 7.589636 38 H 3.681413 5.662935 5.141186 5.599652 3.149105 39 H 4.699352 7.278291 3.375277 7.419476 4.306502 40 H 5.019331 8.504633 2.161953 9.976477 6.308735 41 H 5.786034 9.433601 2.144037 9.841826 5.563819 42 H 1.081225 6.933368 5.151051 8.176000 3.147224 43 H 7.604787 1.080540 9.817459 2.949981 8.465619 44 H 3.132855 8.480296 6.223480 8.477140 1.081300 45 H 9.022536 2.738776 11.351465 2.164044 9.449621 46 H 7.295162 4.034305 8.845753 2.145321 6.955656 47 H 10.738640 5.079315 13.199936 3.408909 10.783019 48 H 9.357014 5.899337 11.139335 3.408915 8.699878 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135812 8.077099 7.514724 8.391472 33 H 5.711242 4.899752 6.804194 6.136610 6.993271 34 H 7.054653 6.459500 8.268209 7.765160 8.588258 35 H 6.218224 4.678490 7.157651 5.863356 7.011505 36 H 7.681728 6.358335 8.739055 7.596712 8.708121 37 H 6.509749 5.556592 7.608114 6.806770 7.743832 38 H 6.931564 5.233691 7.778661 6.306035 7.511942 39 H 8.809202 7.014403 9.693009 8.088993 9.378344 40 H 11.146725 10.229911 12.381618 11.560008 12.577645 41 H 11.223118 9.490944 12.155842 10.570246 11.864579 42 H 9.169153 8.471510 10.276752 9.657561 10.504967 43 H 2.928296 4.320991 4.264207 5.322743 5.305433 44 H 9.610200 8.100007 10.308277 8.911095 9.992337 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308641 3.266092 0.000000 34 H 9.947900 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236409 4.734748 0.000000 36 H 9.986890 2.501908 4.709842 4.536119 1.776806 37 H 9.053686 2.480242 4.848698 4.879250 1.774771 38 H 8.676362 4.034271 2.581471 3.457317 3.469739 39 H 10.526386 4.294651 4.527795 4.586461 3.524158 40 H 13.934621 4.494935 6.149070 4.652553 6.469009 41 H 13.009059 5.783253 6.605272 6.127334 5.557049 42 H 11.772442 4.907614 3.594990 2.551402 6.828956 43 H 6.640987 5.149686 4.662025 5.370418 5.916747 44 H 10.962734 6.969926 4.761706 5.188189 7.111026 45 H 4.582913 6.844987 5.921240 7.079232 6.683519 46 H 4.601503 5.562983 4.407034 5.949228 3.821445 47 H 2.673087 8.957344 7.696100 9.110811 8.177089 48 H 2.675443 8.042477 6.624634 8.287351 6.081236 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810021 0.000000 39 H 3.128247 4.679206 2.436522 0.000000 40 H 4.977235 6.168501 6.063166 4.950504 0.000000 41 H 4.501198 6.270267 4.793163 2.503316 4.298257 42 H 6.415364 7.181845 4.510657 5.360607 4.650395 43 H 6.817140 5.595818 6.657950 8.339777 9.342866 44 H 7.260024 8.336292 3.674931 4.696777 7.128558 45 H 7.993389 6.720359 7.462421 9.316087 11.186729 46 H 5.525609 4.944556 4.318954 5.993797 9.470389 47 H 9.725527 8.521646 8.810705 10.751658 13.286371 48 H 7.841955 7.221260 6.389095 8.062066 11.900634 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478927 7.598374 0.000000 44 H 5.837695 4.163681 9.288343 0.000000 45 H 11.662567 9.220959 2.269543 10.095500 0.000000 46 H 8.469991 7.912952 4.787386 7.344866 4.295206 47 H 13.207957 11.094199 4.716704 11.239956 2.456075 48 H 10.513078 10.057303 6.343994 8.869065 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380527443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1279 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3141. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 3501 3073. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000025 -0.000001019 -0.000000597 2 9 0.000000116 -0.000000836 -0.000000219 3 9 0.000000094 0.000000172 -0.000000138 4 8 -0.000000112 0.000000503 0.000000146 5 7 0.000000125 -0.000000232 0.000000461 6 7 0.000000013 -0.000000104 -0.000000182 7 7 -0.000000442 0.000000023 0.000001335 8 7 -0.000000462 -0.000000114 0.000001421 9 7 -0.000000077 0.000001049 0.000000143 10 6 0.000000127 0.000000026 0.000000047 11 6 0.000000142 -0.000000152 -0.000000446 12 6 -0.000000040 -0.000000315 0.000000412 13 6 0.000000107 0.000000045 -0.000000123 14 6 0.000000139 0.000000297 -0.000000895 15 6 0.000000255 -0.000000184 -0.000000641 16 6 -0.000000034 -0.000000427 -0.000000057 17 6 -0.000000144 0.000000479 -0.000000102 18 6 -0.000000010 -0.000000230 -0.000000675 19 6 -0.000000005 -0.000000343 -0.000000269 20 6 -0.000000078 0.000000500 0.000000076 21 6 0.000000076 -0.000000978 0.000001264 22 6 0.000000239 -0.000000684 -0.000000552 23 6 0.000000015 0.000000145 -0.000000245 24 6 0.000000021 0.000000007 -0.000000292 25 6 0.000000190 -0.000000214 0.000001393 26 6 -0.000000034 -0.000000203 -0.000000374 27 6 -0.000000061 0.000000451 -0.000000033 28 6 0.000000032 0.000000028 -0.000000108 29 6 -0.000000186 0.000000745 -0.000000042 30 6 -0.000000066 0.000000542 -0.000000065 31 6 0.000000010 0.000000843 0.000000028 32 1 0.000000101 -0.000000471 -0.000000667 33 1 -0.000000112 -0.000000472 0.000000416 34 1 0.000000030 -0.000000828 0.000000249 35 1 0.000000032 0.000000605 -0.000000719 36 1 0.000000071 0.000000411 -0.000000909 37 1 0.000000141 0.000000211 -0.000001241 38 1 -0.000000086 0.000000355 0.000000521 39 1 -0.000000072 0.000000777 0.000000161 40 1 0.000000097 -0.000000665 -0.000000302 41 1 -0.000000055 0.000000877 0.000000098 42 1 -0.000000139 -0.000001028 0.000001100 43 1 0.000000188 -0.000001036 -0.000000495 44 1 -0.000000306 0.000000318 0.000001785 45 1 0.000000121 -0.000000575 -0.000000463 46 1 0.000000024 0.000000657 -0.000000057 47 1 0.000000074 -0.000000099 -0.000000262 48 1 -0.000000083 0.000001143 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000502 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 0.000000052 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 50 DE= -5.09D-11 DEPred=-2.68D-12 R= 1.90D+01 Trust test= 1.90D+01 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00089 0.00247 0.00310 0.00364 0.00531 Eigenvalues --- 0.00611 0.00961 0.01298 0.01479 0.01500 Eigenvalues --- 0.01798 0.01925 0.02006 0.02051 0.02063 Eigenvalues --- 0.02126 0.02133 0.02163 0.02168 0.02175 Eigenvalues --- 0.02190 0.02202 0.02205 0.02229 0.02239 Eigenvalues --- 0.02245 0.02264 0.02271 0.02285 0.02464 Eigenvalues --- 0.02506 0.02558 0.02878 0.03139 0.03884 Eigenvalues --- 0.04859 0.04900 0.05491 0.05613 0.05659 Eigenvalues --- 0.05712 0.05830 0.06217 0.06420 0.06519 Eigenvalues --- 0.06962 0.08194 0.08299 0.09305 0.12528 Eigenvalues --- 0.14510 0.15205 0.15339 0.15971 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16012 Eigenvalues --- 0.16037 0.16078 0.16218 0.16747 0.17727 Eigenvalues --- 0.17887 0.18809 0.19822 0.22040 0.22170 Eigenvalues --- 0.22703 0.22952 0.23255 0.24021 0.24128 Eigenvalues --- 0.24440 0.24639 0.24798 0.24927 0.25030 Eigenvalues --- 0.25118 0.25681 0.25830 0.26426 0.27119 Eigenvalues --- 0.27367 0.28287 0.28877 0.29801 0.30980 Eigenvalues --- 0.32049 0.32970 0.33748 0.34451 0.34481 Eigenvalues --- 0.34497 0.34544 0.34816 0.34973 0.35206 Eigenvalues --- 0.35395 0.35418 0.35483 0.35519 0.35541 Eigenvalues --- 0.35588 0.35670 0.35834 0.35920 0.36066 Eigenvalues --- 0.36287 0.41381 0.41997 0.42363 0.42599 Eigenvalues --- 0.43018 0.44390 0.44881 0.45546 0.46304 Eigenvalues --- 0.46625 0.46747 0.47429 0.47600 0.47615 Eigenvalues --- 0.48415 0.49331 0.49400 0.50332 0.51957 Eigenvalues --- 0.53237 0.53845 0.55503 0.56617 0.60914 Eigenvalues --- 0.63670 0.65891 1.26376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.01493697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.90908941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 -0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02875 A30 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 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0.00000 0.00000 0.00000 0.00000 1.13562 D48 -3.08662 -0.00000 0.00000 0.00000 0.00000 -3.08662 D49 0.06278 -0.00000 0.00000 0.00000 0.00000 0.06279 D50 1.13724 0.00000 0.00000 0.00000 0.00000 1.13724 D51 -1.99654 0.00000 0.00000 0.00000 0.00000 -1.99654 D52 -0.97493 -0.00000 0.00000 0.00000 0.00000 -0.97493 D53 2.17448 -0.00000 0.00000 0.00000 0.00000 2.17448 D54 1.12486 -0.00000 0.00000 -0.00000 -0.00000 1.12485 D55 -0.97669 -0.00000 0.00000 -0.00000 -0.00000 -0.97670 D56 -3.06751 -0.00000 0.00000 -0.00000 -0.00000 -3.06751 D57 -1.06891 0.00000 0.00000 -0.00000 -0.00000 -1.06892 D58 3.11272 0.00000 0.00000 -0.00000 -0.00000 3.11272 D59 1.02190 0.00000 0.00000 -0.00000 -0.00000 1.02190 D60 -3.11860 -0.00000 0.00000 -0.00000 -0.00000 -3.11860 D61 1.06304 -0.00000 0.00000 -0.00000 -0.00000 1.06303 D62 -1.02778 -0.00000 0.00000 -0.00000 -0.00000 -1.02778 D63 1.93911 -0.00000 0.00000 -0.00001 -0.00001 1.93910 D64 -1.23012 -0.00000 0.00000 -0.00001 -0.00001 -1.23013 D65 -2.16770 -0.00000 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0.00000 3.13657 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-8.900668D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735695 2.573460 2 9 0 -3.567720 -1.080815 1.756211 3 9 0 -7.015156 -1.102654 -1.407361 4 8 0 -0.869538 0.254862 -1.276614 5 7 0 -2.101428 2.039939 0.701087 6 7 0 1.542121 -1.029967 0.243571 7 7 0 -1.792126 2.733235 -0.416252 8 7 0 -3.458219 3.759776 0.705582 9 7 0 8.625552 0.996919 -1.659516 10 6 0 -1.554068 -0.222818 -0.148135 11 6 0 -0.890931 -1.577600 0.259569 12 6 0 -1.412772 0.801641 1.002550 13 6 0 -3.035293 -0.462265 -0.472185 14 6 0 -0.803680 -2.531175 -0.935110 15 6 0 0.471259 -1.400482 0.875059 16 6 0 -3.968251 -0.876548 0.479085 17 6 0 -3.517106 -0.277995 -1.770395 18 6 0 2.642944 -0.980761 1.068924 19 6 0 -5.306170 -1.098208 0.197439 20 6 0 -4.851301 -0.488146 -2.104660 21 6 0 -3.097158 2.664140 1.352035 22 6 0 2.394492 -1.330938 2.373637 23 6 0 -5.726268 -0.895026 -1.109105 24 6 0 3.935808 -0.567074 0.504059 25 6 0 -2.635878 3.752552 -0.368643 26 6 0 5.120697 -0.612629 1.253630 27 6 0 3.993217 -0.111863 -0.821338 28 6 0 6.326427 -0.211260 0.702676 29 6 0 5.194643 0.291181 -1.382673 30 6 0 6.371511 0.245275 -0.622819 31 6 0 7.614139 0.659669 -1.195142 32 1 0 -1.539164 -2.019391 1.023176 33 1 0 -0.350893 1.020552 1.141952 34 1 0 -1.825752 0.413247 1.933580 35 1 0 -0.142106 -2.116898 -1.697062 36 1 0 -1.792067 -2.691338 -1.373503 37 1 0 -0.407281 -3.498329 -0.614869 38 1 0 -1.043322 1.214396 -1.337354 39 1 0 -2.808349 0.031771 -2.530124 40 1 0 -5.993345 -1.417649 0.971658 41 1 0 -5.213265 -0.341941 -3.116048 42 1 0 -3.514956 2.294084 2.278075 43 1 0 3.077211 -1.367794 3.210359 44 1 0 -2.648545 4.514081 -1.136187 45 1 0 5.107987 -0.972388 2.277420 46 1 0 3.076972 -0.079141 -1.400335 47 1 0 7.237916 -0.251345 1.289593 48 1 0 5.229548 0.643627 -2.408180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741265 4.679047 0.000000 4 O 4.623858 4.273435 6.295122 0.000000 5 N 5.083512 3.605885 6.202110 2.935192 0.000000 6 N 2.562773 5.329272 8.715380 3.126955 4.786345 7 N 5.943717 4.734903 6.555638 2.780957 1.350841 8 N 7.164135 4.954506 6.384321 4.786940 2.190603 9 N 9.356670 12.831993 15.783014 9.531736 11.033061 10 C 3.868387 2.901291 5.673027 1.403647 2.478074 11 C 2.836043 3.106756 6.364775 2.391283 3.840160 12 C 3.680448 2.958960 6.389109 2.405963 1.448624 13 C 5.015970 2.373148 4.138111 2.419064 2.917138 14 C 3.915316 4.121489 6.391097 2.807662 5.025572 15 C 1.752095 4.146321 7.832276 3.027804 4.299475 16 C 5.225329 1.353958 3.590742 3.736922 3.469900 17 C 6.255212 3.617185 3.612230 2.745428 3.672218 18 C 2.539674 6.249378 9.971245 4.400664 5.636399 19 C 6.528653 2.335011 2.344363 4.866963 4.513535 20 C 7.397158 4.111588 2.355019 4.134266 4.671747 21 C 5.965224 3.795981 6.095385 4.204367 1.343442 22 C 1.713746 5.999313 10.143448 5.147134 5.862895 23 C 7.489790 3.592197 1.339141 4.993808 5.003027 24 C 3.981609 7.624615 11.129419 5.190157 6.579024 25 C 7.083919 5.361414 6.620425 4.022213 2.088780 26 C 4.709848 8.715525 12.433822 6.560305 7.713658 27 C 4.973599 8.046763 11.068395 4.897770 6.640236 28 C 6.084225 9.988004 13.536790 7.477752 8.723339 29 C 6.292202 9.408187 12.289124 6.065217 7.786711 30 C 6.770534 10.305659 13.477212 7.270511 8.761520 31 C 8.196130 11.695031 14.736590 8.493720 9.994652 32 H 2.772041 2.352298 6.060891 3.302977 4.110723 33 H 3.292251 3.891148 7.444421 2.589350 2.073134 34 H 3.408367 2.301767 6.355293 3.353323 2.059409 35 H 4.377558 4.973268 6.953519 2.516184 5.183566 36 H 4.786390 3.942314 5.459462 3.088777 5.175385 37 H 3.819878 4.631929 7.073281 3.839015 5.939216 38 H 5.213660 4.605510 6.405968 0.977034 2.440564 39 H 6.462991 4.493012 4.499415 2.319493 3.869522 40 H 6.929781 2.571504 2.608266 5.839984 5.212978 41 H 8.352811 5.195446 2.597134 4.754751 5.470594 42 H 5.868712 3.415416 6.113237 4.877754 2.132966 43 H 2.449009 6.808232 11.101780 6.192154 6.687855 44 H 8.019475 6.365038 7.119588 4.617957 3.129902 45 H 4.442810 8.692026 12.671431 7.061735 7.970860 46 H 4.898036 7.424222 10.143898 3.962550 5.976814 47 H 6.786612 10.847466 14.530944 8.518948 9.634296 48 H 7.114957 9.884725 12.409025 6.215338 8.084580 6 7 8 9 10 6 N 0.000000 7 N 5.070923 0.000000 8 N 6.939632 2.255696 0.000000 9 N 7.609534 10.634308 12.619215 0.000000 10 C 3.223556 2.977719 4.496185 10.363237 0.000000 11 C 2.493973 4.455579 5.939485 10.043629 1.562501 12 C 3.558402 2.426513 3.608685 10.387140 1.547112 13 C 4.667688 3.429259 4.403593 11.811616 1.535047 14 C 3.024185 5.381473 7.022429 10.093692 2.551651 15 C 1.297228 4.886513 6.488281 8.869277 2.556515 16 C 5.517536 4.309023 4.669789 12.910746 2.578574 17 C 5.497027 3.725153 4.736826 12.209908 2.547212 18 C 1.376750 5.972383 7.734914 6.866382 4.435157 19 C 6.848786 5.234986 5.222369 14.210232 3.868332 20 C 6.832540 4.752533 5.280433 13.565733 3.843193 21 C 6.033077 2.198800 1.322379 12.217650 3.600855 22 C 2.313936 6.467515 7.934230 7.778904 4.814394 23 C 7.394418 5.396462 5.486740 14.486446 4.333887 24 C 2.451910 6.674447 8.569357 5.396372 5.539189 25 C 6.379888 1.324081 1.352869 11.665319 4.125833 26 C 3.741737 7.859417 9.644485 4.833329 6.831500 27 C 2.825742 6.459789 8.534926 4.836369 5.589086 28 C 4.875515 8.708212 10.559756 3.510786 7.926299 29 C 4.210822 7.464083 9.553218 3.513665 6.879926 30 C 5.069505 8.536837 10.523305 2.592375 7.953567 31 C 6.464841 9.663548 11.654206 1.162900 9.269899 32 H 3.328823 4.972263 6.097738 10.936929 2.144730 33 H 2.931760 2.727350 4.165242 9.403475 2.158222 34 H 4.035042 3.302301 3.920738 11.067103 2.193611 35 H 2.789999 5.280799 7.162723 9.304251 2.824951 36 H 4.061021 5.508387 6.979651 11.054945 2.766182 37 H 3.260353 6.386677 7.983226 10.143501 3.501705 38 H 3.771075 1.927695 4.060083 9.676684 1.934086 39 H 5.267567 3.577580 4.978971 11.507544 2.704054 40 H 7.580478 6.066826 5.770909 15.048766 4.731674 41 H 7.575992 5.333836 5.874447 13.979517 4.713005 42 H 6.384556 3.228064 2.150397 12.828843 4.008288 43 H 3.357448 7.326745 8.676274 7.751879 5.834312 44 H 7.085328 2.103133 2.148642 11.821571 4.961082 45 H 4.105515 8.282456 9.911808 5.634793 7.129386 46 H 2.441775 5.708414 7.866441 5.657899 4.799498 47 H 5.843158 9.662261 11.438420 3.490120 8.908808 48 H 4.840436 7.591979 9.740800 3.495448 7.202498 11 12 13 14 15 11 C 0.000000 12 C 2.546591 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531070 3.902970 3.078114 0.000000 15 C 1.505245 2.900892 3.871850 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840866 4.487823 17 C 3.564621 3.644593 1.396942 3.624528 4.915838 18 C 3.674173 4.430597 5.906456 4.277751 2.220352 19 C 4.441622 4.406378 2.451469 4.858855 5.824880 20 C 4.739305 4.810590 2.442033 4.682419 6.167716 21 C 4.904414 2.535389 3.620223 6.122285 5.429756 22 C 3.914605 4.574170 6.191596 4.755700 2.439139 23 C 5.071455 5.093526 2.798981 5.190292 6.527000 24 C 4.937444 5.543391 7.039907 5.328381 3.582639 25 C 5.643581 3.476210 4.234966 6.569860 6.144498 26 C 6.169198 6.689501 8.337939 6.600730 4.730888 27 C 5.212643 5.778042 7.045895 5.373661 4.116125 28 C 7.358906 7.810960 9.438491 7.674814 5.977203 29 C 6.574460 7.043280 8.314356 6.644237 5.501766 30 C 7.539532 7.971601 9.434578 7.699971 6.305959 31 C 8.913909 9.291670 10.732744 9.006041 7.716908 32 H 1.094751 2.823937 2.626623 2.153542 2.108741 33 H 2.796540 1.093134 3.465572 4.139320 2.570714 34 H 2.763996 1.090055 2.831469 4.235992 3.112289 35 H 2.163328 4.173771 3.550868 1.090814 2.739575 36 H 2.172414 4.241508 2.706797 1.093046 3.441654 37 H 2.165123 4.702850 4.018021 1.093194 2.718948 38 H 3.220036 2.404581 2.743658 3.774723 3.745172 39 H 3.748193 3.875580 2.128541 3.623735 4.939883 40 H 5.154346 5.089975 3.427464 5.639887 6.465349 41 H 5.621763 5.719648 3.427543 5.384578 7.025899 42 H 5.094096 2.876375 3.923196 6.399899 5.613216 43 H 4.949478 5.453514 7.193318 5.796523 3.499383 44 H 6.491988 4.459096 5.035324 7.285574 6.982860 45 H 6.358068 6.876974 8.610085 6.906372 4.863037 46 H 4.554659 5.167924 6.194193 4.613931 3.703120 47 H 8.300485 8.719265 10.425314 8.649519 6.876045 48 H 7.036405 7.468498 8.560296 6.974893 6.131830 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638273 6.819225 0.000000 19 C 1.385093 2.783140 7.997605 0.000000 20 C 2.757965 1.391392 8.153404 2.424611 0.000000 21 C 3.749308 4.310694 6.805455 4.513101 4.996265 22 C 6.654344 7.295799 1.373546 8.005635 8.559612 23 C 2.369243 2.387137 8.648402 1.387380 1.386452 24 C 7.910154 7.797605 1.470274 9.262304 9.166511 25 C 4.891055 4.357382 7.234418 5.566037 5.089731 26 C 9.125708 9.157967 2.511752 10.491467 10.523039 27 C 8.103136 7.571873 2.480184 9.406879 8.945054 28 C 10.318575 10.149664 3.780783 11.677296 11.528200 29 C 9.422758 8.738928 3.760231 10.709539 10.101960 30 C 10.458649 9.968725 4.274034 11.783293 11.343952 31 C 11.803167 11.185470 5.703489 13.113496 12.551171 32 H 2.739085 3.840410 4.309393 3.964940 4.806071 33 H 4.138074 4.493651 3.601895 5.471381 5.750681 34 H 2.892996 4.130124 4.760266 4.172767 5.125801 35 H 4.573124 3.844160 4.086317 5.594141 4.999548 36 H 3.385458 2.992910 5.344234 4.165914 3.840255 37 H 4.555324 4.623506 4.298509 5.515391 5.570457 38 H 4.028239 2.921363 4.919090 5.086806 4.241239 39 H 3.350485 1.084195 6.610216 3.867241 2.150577 40 H 2.153236 3.866448 8.647879 1.083359 3.410568 41 H 3.841984 2.166062 8.924242 3.399965 1.084112 42 H 3.673520 4.796426 7.078587 4.364073 5.360502 43 H 7.572299 8.335502 2.219037 8.912432 9.585641 44 H 5.780104 4.911273 7.940758 6.351323 5.550886 45 H 9.253177 9.552969 2.745354 10.620584 10.891489 46 H 7.335069 6.607447 2.664309 8.594675 7.969998 47 H 11.252821 11.181893 4.657737 12.619986 12.558908 48 H 9.759443 8.818169 4.628111 10.992023 10.148721 21 22 23 24 25 21 C 0.000000 22 C 6.867498 0.000000 23 C 5.063308 8.846822 0.000000 24 C 7.786040 2.540563 9.801304 0.000000 25 C 2.087619 7.659412 5.630166 7.912512 0.000000 26 C 8.847601 3.033574 11.104905 1.402817 9.047157 27 C 7.918532 3.774908 9.755231 1.402566 7.686582 28 C 9.873882 4.416548 12.207274 2.425101 9.858116 29 C 9.047846 4.958022 10.988549 2.425083 8.621277 30 C 9.970288 5.223014 12.161126 2.804000 9.669470 31 C 11.190973 6.628982 13.430969 4.233474 10.738337 32 H 4.946812 4.215610 4.831423 5.688060 6.037819 33 H 3.207411 3.818860 6.134440 4.615547 3.868705 34 H 2.649752 4.587624 5.116984 6.016655 4.136121 35 H 6.394345 4.860314 5.746435 4.886335 6.514141 36 H 6.149224 5.780919 4.332964 6.391110 6.576129 37 H 7.005724 4.634510 5.942480 5.357861 7.589634 38 H 3.681414 5.662928 5.141181 5.599659 3.149106 39 H 4.699355 7.278283 3.375277 7.419470 4.306502 40 H 5.019321 8.504639 2.161953 9.976482 6.308721 41 H 5.786035 9.433596 2.144037 9.841819 5.563814 42 H 1.081225 6.933361 5.151050 8.176017 3.147225 43 H 7.604781 1.080540 9.817460 2.949982 8.465612 44 H 3.132856 8.480290 6.223468 8.477160 1.081300 45 H 9.022476 2.738772 11.351458 2.164045 9.449559 46 H 7.295273 4.034308 8.845762 2.145320 6.955783 47 H 10.738608 5.079313 13.199929 3.408909 10.782984 48 H 9.357121 5.899341 11.139342 3.408915 8.700003 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810715 6.135808 8.077102 7.514720 8.391471 33 H 5.711222 4.899813 6.804185 6.136667 6.993296 34 H 7.054638 6.459545 8.268202 7.765203 8.588277 35 H 6.218240 4.678457 7.157662 5.863325 7.011495 36 H 7.681742 6.358308 8.739064 7.596685 8.708112 37 H 6.509769 5.556543 7.608126 6.806723 7.743814 38 H 6.931548 5.233733 7.778652 6.306076 7.511957 39 H 8.809190 7.014405 9.692997 8.088994 9.378338 40 H 11.146726 10.229923 12.381620 11.560020 12.577652 41 H 11.223107 9.490940 12.155831 10.570241 11.864571 42 H 9.169132 8.471577 10.276744 9.657630 10.505001 43 H 2.928292 4.320996 4.264205 5.322749 5.305436 44 H 9.610177 8.100091 10.308268 8.911186 9.992379 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084349 3.872863 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308669 3.266091 0.000000 34 H 9.947923 2.613177 1.780647 0.000000 35 H 8.253520 3.059570 4.236412 4.734750 0.000000 36 H 9.986879 2.501907 4.709843 4.536119 1.776806 37 H 9.053665 2.480243 4.848700 4.879249 1.774771 38 H 8.676380 4.034271 2.581471 3.457318 3.469741 39 H 10.526381 4.294651 4.527794 4.586466 3.524148 40 H 13.934629 4.494939 6.149072 4.652559 6.469003 41 H 13.009051 5.783254 6.605272 6.127340 5.557036 42 H 11.772481 4.907606 3.594990 2.551399 6.828953 43 H 6.640990 5.149686 4.662017 5.370412 5.916751 44 H 10.962784 6.969923 4.761708 5.188188 7.111026 45 H 4.582913 6.844996 5.921188 7.079191 6.683553 46 H 4.601503 5.562975 4.407132 5.949297 3.821383 47 H 2.673087 8.957349 7.696073 9.110789 8.177109 48 H 2.675443 8.042470 6.624714 8.287413 6.081188 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977020 4.810022 0.000000 39 H 3.128246 4.679202 2.436519 0.000000 40 H 4.977228 6.168501 6.063161 4.950504 0.000000 41 H 4.501192 6.270260 4.793158 2.503315 4.298256 42 H 6.415357 7.181840 4.510658 5.360609 4.650387 43 H 6.817142 5.595823 6.657942 8.339769 9.342872 44 H 7.260023 8.336291 3.674932 4.696776 7.128542 45 H 7.993420 6.720409 7.462387 9.316072 11.186726 46 H 5.525561 4.944474 4.319031 5.993807 9.470407 47 H 9.725545 8.521673 8.810684 10.751643 13.286369 48 H 7.841914 7.221191 6.389158 8.062073 11.900650 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478921 7.598367 0.000000 44 H 5.837687 4.163681 9.288336 0.000000 45 H 11.662556 9.220900 2.269531 10.095436 0.000000 46 H 8.469992 7.913054 4.787393 7.344998 4.295206 47 H 13.207944 11.094168 4.716700 11.239919 2.456074 48 H 10.513076 10.057403 6.344001 8.869201 4.957936 46 47 48 46 H 0.000000 47 H 4.957703 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740795 0.0627391 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379046563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2313 1079. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1476 494. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000184 -0.000000845 -0.000000864 2 9 0.000000033 -0.000000799 -0.000000456 3 9 -0.000000309 0.000000112 -0.000000239 4 8 -0.000000081 0.000000294 -0.000000037 5 7 -0.000000715 -0.000000522 0.000001436 6 7 0.000000238 0.000000011 -0.000000510 7 7 0.000000361 0.000000066 0.000000669 8 7 0.000000232 -0.000000880 0.000001550 9 7 -0.000000209 0.000001001 0.000000204 10 6 -0.000000032 -0.000000220 0.000000212 11 6 -0.000000018 -0.000000052 -0.000000559 12 6 0.000000027 -0.000000562 0.000000142 13 6 -0.000000334 0.000000026 -0.000000277 14 6 0.000000036 0.000000180 -0.000000937 15 6 -0.000000099 -0.000000337 -0.000000160 16 6 0.000000219 -0.000000374 -0.000000050 17 6 0.000000213 0.000000479 0.000000366 18 6 -0.000000054 -0.000000291 -0.000000154 19 6 0.000000150 -0.000000326 -0.000000103 20 6 -0.000000158 0.000000516 -0.000000080 21 6 0.000000001 -0.000000364 0.000000922 22 6 0.000000187 -0.000000817 -0.000000350 23 6 0.000000301 0.000000166 -0.000000063 24 6 0.000000132 -0.000000009 -0.000000270 25 6 -0.000000823 0.000000310 0.000001804 26 6 0.000000303 -0.000000162 -0.000000349 27 6 -0.000000036 0.000000563 -0.000000251 28 6 -0.000000149 -0.000000007 -0.000000253 29 6 0.000000162 0.000000794 0.000000143 30 6 0.000000007 0.000000571 -0.000000136 31 6 -0.000000074 0.000000843 0.000000046 32 1 0.000000211 -0.000000474 -0.000000654 33 1 0.000000086 -0.000000332 0.000000480 34 1 -0.000000013 -0.000000840 0.000000199 35 1 0.000000076 0.000000657 -0.000000744 36 1 0.000000118 0.000000427 -0.000000891 37 1 0.000000143 0.000000194 -0.000001232 38 1 -0.000000025 0.000000614 0.000000537 39 1 -0.000000037 0.000000784 0.000000119 40 1 0.000000106 -0.000000673 -0.000000311 41 1 -0.000000118 0.000000887 -0.000000008 42 1 -0.000000023 -0.000000902 0.000000787 43 1 0.000000127 -0.000001012 -0.000000675 44 1 -0.000000215 0.000000221 0.000001761 45 1 0.000000094 -0.000000639 -0.000000471 46 1 -0.000000121 0.000000696 -0.000000125 47 1 0.000000039 -0.000000143 -0.000000273 48 1 -0.000000142 0.000001171 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000092 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 51 DE= 6.82D-11 DEPred=-8.90D-12 R=-7.66D+00 Trust test=-7.66D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00095 0.00270 0.00297 0.00366 0.00527 Eigenvalues --- 0.00586 0.00960 0.01294 0.01480 0.01497 Eigenvalues --- 0.01798 0.01923 0.02006 0.02050 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02169 0.02175 Eigenvalues --- 0.02189 0.02202 0.02208 0.02227 0.02237 Eigenvalues --- 0.02245 0.02263 0.02270 0.02284 0.02465 Eigenvalues --- 0.02506 0.02557 0.02876 0.03154 0.03887 Eigenvalues --- 0.04865 0.04902 0.05480 0.05609 0.05644 Eigenvalues --- 0.05702 0.05834 0.06223 0.06396 0.06515 Eigenvalues --- 0.06946 0.08198 0.08290 0.09301 0.12500 Eigenvalues --- 0.14420 0.15090 0.15371 0.15967 0.15993 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16008 Eigenvalues --- 0.16036 0.16074 0.16213 0.16736 0.17729 Eigenvalues --- 0.17875 0.18794 0.19932 0.22039 0.22179 Eigenvalues --- 0.22712 0.22978 0.23241 0.24028 0.24130 Eigenvalues --- 0.24454 0.24639 0.24805 0.24925 0.25044 Eigenvalues --- 0.25131 0.25689 0.25827 0.26438 0.27105 Eigenvalues --- 0.27361 0.28279 0.28896 0.29812 0.30943 Eigenvalues --- 0.32068 0.32954 0.33792 0.34454 0.34480 Eigenvalues --- 0.34492 0.34540 0.34813 0.34943 0.35200 Eigenvalues --- 0.35396 0.35418 0.35475 0.35517 0.35573 Eigenvalues --- 0.35587 0.35669 0.35846 0.35911 0.36048 Eigenvalues --- 0.36285 0.41350 0.41929 0.42370 0.42537 Eigenvalues --- 0.43008 0.44450 0.44845 0.45541 0.46309 Eigenvalues --- 0.46624 0.46720 0.47423 0.47580 0.47615 Eigenvalues --- 0.48395 0.49326 0.49413 0.50375 0.52283 Eigenvalues --- 0.53225 0.53884 0.55535 0.56617 0.60805 Eigenvalues --- 0.63472 0.65907 1.26357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-9.80663455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24289 0.75711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 -0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 0.00000 2.73750 R9 2.53874 -0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 0.00000 2.45141 R11 2.60168 0.00000 -0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 -0.00000 0.00000 2.50215 R13 2.49893 -0.00000 -0.00000 0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 -0.00000 0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 -0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 -0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 -0.00000 0.00000 2.84450 R21 2.06878 -0.00000 -0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 -0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 -0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 -0.00000 0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 -0.00000 0.00000 2.04883 R32 2.59562 -0.00000 -0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 -0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 -0.00000 0.00000 -0.00000 2.04725 R36 2.62001 0.00000 -0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 R38 2.04322 -0.00000 -0.00000 0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 -0.00000 0.00000 -0.00000 2.04192 R40 2.65094 0.00000 -0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 -0.00000 0.00000 2.65047 R42 2.04336 -0.00000 -0.00000 0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 -0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R47 2.65060 -0.00000 -0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 -0.00000 0.00000 -0.00000 2.64865 R50 2.05025 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2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 -0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25230 -0.00000 -0.00000 0.00000 -0.00000 2.25229 A60 2.06971 0.00000 -0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 0.00000 -0.00000 0.00000 -0.00000 2.08630 A62 2.12717 -0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 -0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 -0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 -0.00000 0.00000 -0.00000 2.12247 A68 2.15646 0.00000 0.00000 -0.00000 0.00000 2.15646 A69 2.10985 -0.00000 -0.00000 0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 -0.00000 0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 -0.00000 0.00000 2.07318 A72 2.10899 -0.00000 -0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 0.00000 2.09232 A76 2.10075 -0.00000 -0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 -0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 -0.00000 0.00000 2.08985 A81 2.08977 -0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 -0.00000 -0.00000 0.00000 -0.00000 2.09827 A84 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 -0.00000 0.00000 -0.00000 0.00646 D2 3.12353 -0.00000 -0.00000 0.00000 -0.00000 3.12353 D3 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.13224 0.00000 -0.00000 -0.00000 -0.00001 3.13224 D5 -2.78681 0.00000 0.00001 0.00000 0.00001 -2.78680 D6 -0.70752 0.00000 0.00001 0.00000 0.00001 -0.70751 D7 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-0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13657 -0.00000 -0.00000 0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 -0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.784845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735714 2.573460 2 9 0 -3.567716 -1.080808 1.756219 3 9 0 -7.015164 -1.102652 -1.407339 4 8 0 -0.869541 0.254841 -1.276626 5 7 0 -2.101416 2.039940 0.701063 6 7 0 1.542117 -1.029969 0.243575 7 7 0 -1.792109 2.733226 -0.416281 8 7 0 -3.458189 3.759791 0.705550 9 7 0 8.625539 0.996963 -1.659499 10 6 0 -1.554068 -0.222827 -0.148140 11 6 0 -0.890934 -1.577608 0.259574 12 6 0 -1.412766 0.801640 1.002536 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803685 -2.531191 -0.935100 15 6 0 0.471257 -1.400489 0.875062 16 6 0 -3.968251 -0.876546 0.479093 17 6 0 -3.517113 -0.278007 -1.770392 18 6 0 2.642941 -0.980767 1.068927 19 6 0 -5.306171 -1.098203 0.197454 20 6 0 -4.851310 -0.488155 -2.104650 21 6 0 -3.097136 2.664156 1.352010 22 6 0 2.394492 -1.330953 2.373638 23 6 0 -5.726274 -0.895027 -1.109089 24 6 0 3.935803 -0.567074 0.504063 25 6 0 -2.635851 3.752551 -0.368677 26 6 0 5.120702 -0.612681 1.253616 27 6 0 3.993201 -0.111801 -0.821314 28 6 0 6.326430 -0.211301 0.702665 29 6 0 5.194625 0.291255 -1.382645 30 6 0 6.371502 0.245298 -0.622808 31 6 0 7.614128 0.659703 -1.195127 32 1 0 -1.539168 -2.019392 1.023183 33 1 0 -0.350886 1.020548 1.141937 34 1 0 -1.825749 0.413255 1.933568 35 1 0 -0.142109 -2.116921 -1.697053 36 1 0 -1.792072 -2.691352 -1.373493 37 1 0 -0.407291 -3.498345 -0.614852 38 1 0 -1.043316 1.214377 -1.337370 39 1 0 -2.808358 0.031752 -2.530125 40 1 0 -5.993344 -1.417638 0.971678 41 1 0 -5.213279 -0.341955 -3.116037 42 1 0 -3.514937 2.294112 2.278054 43 1 0 3.077213 -1.367810 3.210358 44 1 0 -2.648512 4.514074 -1.136227 45 1 0 5.108001 -0.972493 2.277387 46 1 0 3.076949 -0.079040 -1.400298 47 1 0 7.237926 -0.251427 1.289568 48 1 0 5.229521 0.643748 -2.408136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623869 4.273436 6.295122 0.000000 5 N 5.083528 3.605892 6.202110 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126954 4.786331 7 N 5.943732 4.734911 6.555643 2.780956 1.350842 8 N 7.164151 4.954523 6.384334 4.786940 2.190603 9 N 9.356669 12.831980 15.783015 9.531730 11.033023 10 C 3.868395 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680464 2.958962 6.389107 2.405964 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917140 14 C 3.915308 4.121489 6.391104 2.807660 5.025572 15 C 1.752095 4.146315 7.832277 3.027807 4.299473 16 C 5.225329 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249371 9.971246 4.400668 5.636392 19 C 6.528652 2.335011 2.344363 4.866963 4.513538 20 C 7.397161 4.111588 2.355019 4.134265 4.671746 21 C 5.965242 3.795996 6.095391 4.204368 1.343442 22 C 1.713746 5.999309 10.143448 5.147143 5.862902 23 C 7.489790 3.592197 1.339141 4.993808 5.003027 24 C 3.981609 7.624606 11.129420 5.190158 6.579008 25 C 7.083934 5.361428 6.620437 4.022213 2.088780 26 C 4.709848 8.715524 12.433825 6.560315 7.713670 27 C 4.973598 8.046745 11.068393 4.897754 6.640179 28 C 6.084225 9.987999 13.536793 7.477759 8.723341 29 C 6.292201 9.408169 12.289123 6.065202 7.786652 30 C 6.770533 10.305647 13.477214 7.270507 8.761490 31 C 8.196129 11.695018 14.736591 8.493715 9.994617 32 H 2.772039 2.352295 6.060890 3.302977 4.110726 33 H 3.292268 3.891147 7.444420 2.589355 2.073134 34 H 3.408384 2.301765 6.355286 3.353323 2.059409 35 H 4.377550 4.973268 6.953529 2.516182 5.183565 36 H 4.786384 3.942316 5.459469 3.088770 5.175385 37 H 3.819866 4.631926 7.073285 3.839014 5.939216 38 H 5.213670 4.605514 6.405973 0.977034 2.440562 39 H 6.462996 4.493011 4.499415 2.319491 3.869517 40 H 6.929778 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470591 42 H 5.868731 3.415433 6.113241 4.877755 2.132966 43 H 2.449010 6.808228 11.101779 6.192164 6.687863 44 H 8.019489 6.365051 7.119604 4.617956 3.129902 45 H 4.442810 8.692031 12.671435 7.061753 7.970899 46 H 4.898035 7.424197 10.143894 3.962519 5.976726 47 H 6.786612 10.847466 14.530949 8.518960 9.634314 48 H 7.114955 9.884701 12.409022 6.215313 8.084498 6 7 8 9 10 6 N 0.000000 7 N 5.070908 0.000000 8 N 6.939616 2.255696 0.000000 9 N 7.609534 10.634264 12.619158 0.000000 10 C 3.223551 2.977719 4.496188 10.363228 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558391 2.426513 3.608685 10.387114 1.547111 13 C 4.667686 3.429263 4.403602 11.811610 1.535048 14 C 3.024191 5.381472 7.022434 10.093705 2.551651 15 C 1.297229 4.886511 6.488279 8.869277 2.556515 16 C 5.517532 4.309030 4.669804 12.910737 2.578575 17 C 5.497028 3.725155 4.736832 12.209908 2.547212 18 C 1.376749 5.972374 7.734903 6.866382 4.435156 19 C 6.848783 5.234993 5.222385 14.210226 3.868332 20 C 6.832542 4.752536 5.280441 13.565736 3.843193 21 C 6.033064 2.198800 1.322379 12.217603 3.600858 22 C 2.313936 6.467521 7.934234 7.778902 4.814399 23 C 7.394418 5.396467 5.486753 14.486445 4.333887 24 C 2.451910 6.674428 8.569334 5.396372 5.539185 25 C 6.379872 1.324081 1.352869 11.665264 4.125836 26 C 3.741735 7.859428 9.644494 4.833329 6.831505 27 C 2.825745 6.459724 8.534855 4.836369 5.589068 28 C 4.875513 8.708212 10.559751 3.510786 7.926301 29 C 4.210824 7.464016 9.553140 3.513664 6.879909 30 C 5.069505 8.536802 10.523261 2.592375 7.953560 31 C 6.464841 9.663508 11.654154 1.162900 9.269890 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931746 2.727349 4.165239 9.403446 2.158223 34 H 4.035033 3.302301 3.920739 11.067080 2.193609 35 H 2.790004 5.280796 7.162725 9.304264 2.824952 36 H 4.061025 5.508385 6.979657 11.054957 2.766180 37 H 3.260364 6.386675 7.983231 10.143525 3.501704 38 H 3.771066 1.927692 4.060082 9.676662 1.934087 39 H 5.267570 3.577578 4.978971 11.507546 2.704053 40 H 7.580475 6.066834 5.770928 15.048758 4.731674 41 H 7.575997 5.333837 5.874452 13.979523 4.713006 42 H 6.384545 3.228064 2.150396 12.828798 4.008292 43 H 3.357448 7.326752 8.676280 7.751876 5.834318 44 H 7.085311 2.103133 2.148642 11.821510 4.961084 45 H 4.105511 8.282494 9.911851 5.634794 7.129400 46 H 2.441781 5.708315 7.866336 5.657899 4.799468 47 H 5.843156 9.662277 11.438436 3.490121 8.908815 48 H 4.840439 7.591883 9.740691 3.495448 7.202473 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078116 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840868 4.487820 17 C 3.564623 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430592 5.906456 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858859 5.824878 20 C 4.739308 4.810588 2.442033 4.682426 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429756 22 C 3.914605 4.574177 6.191599 4.755697 2.439139 23 C 5.071456 5.093524 2.798980 5.190297 6.527000 24 C 4.937444 5.543379 7.039905 5.328386 3.582639 25 C 5.643583 3.476210 4.234973 6.569861 6.144496 26 C 6.169196 6.689511 8.337943 6.600721 4.730886 27 C 5.212647 5.778000 7.045884 5.373687 4.116127 28 C 7.358904 7.810962 9.438493 7.674810 5.977202 29 C 6.574463 7.043238 8.314345 6.644263 5.501767 30 C 7.539533 7.971580 9.434573 7.699982 6.305959 31 C 8.913910 9.291646 10.732739 9.006053 7.716909 32 H 1.094751 2.823938 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763996 1.090055 2.831465 4.235992 3.112288 35 H 2.163328 4.173769 3.550873 1.090814 2.739574 36 H 2.172414 4.241507 2.706799 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745171 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154345 5.089974 3.427464 5.639890 6.465346 41 H 5.621765 5.719645 3.427543 5.384585 7.025903 42 H 5.094101 2.876376 3.923202 6.399906 5.613217 43 H 4.949478 5.453523 7.193321 5.796520 3.499383 44 H 6.491989 4.459096 5.035333 7.285575 6.982857 45 H 6.358062 6.877005 8.610095 6.906348 4.863033 46 H 4.554665 5.167858 6.194174 4.613976 3.703123 47 H 8.300483 8.719278 10.425320 8.649507 6.876043 48 H 7.036410 7.468440 8.560279 6.974930 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424611 0.000000 21 C 3.749320 4.310696 6.805446 4.513112 4.996267 22 C 6.654343 7.295804 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797607 1.470274 9.262300 9.166514 25 C 4.891068 4.357387 7.234408 5.566051 5.089739 26 C 9.125709 9.157974 2.511752 10.491468 10.523045 27 C 8.103123 7.571869 2.480184 9.406870 8.945053 28 C 10.318575 10.149670 3.780783 11.677296 11.528206 29 C 9.422745 8.738924 3.760231 10.709530 10.101960 30 C 10.458642 9.968726 4.274034 11.783288 11.343955 31 C 11.803159 11.185471 5.703488 13.113491 12.551173 32 H 2.739083 3.840410 4.309393 3.964938 4.806071 33 H 4.138074 4.493651 3.601888 5.471380 5.750680 34 H 2.892991 4.130118 4.760262 4.172761 5.125794 35 H 4.573128 3.844169 4.086318 5.594147 4.999559 36 H 3.385461 2.992913 5.344236 4.165920 3.840261 37 H 4.555324 4.623509 4.298514 5.515392 5.570462 38 H 4.028243 2.921368 4.919087 5.086811 4.241244 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399965 1.084112 42 H 3.673531 4.796427 7.078579 4.364083 5.360503 43 H 7.572298 8.335507 2.219037 8.912430 9.585644 44 H 5.780117 4.911280 7.940747 6.351339 5.550897 45 H 9.253183 9.552979 2.745353 10.620588 10.891497 46 H 7.335050 6.607436 2.664309 8.594662 7.969992 47 H 11.252823 11.181902 4.657736 12.619989 12.558916 48 H 9.759425 8.818161 4.628111 10.992011 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786020 2.540563 9.801304 0.000000 25 C 2.087619 7.659417 5.630178 7.912489 0.000000 26 C 8.847610 3.033576 11.104908 1.402817 9.047166 27 C 7.918469 3.774906 9.755227 1.402566 7.686509 28 C 9.873880 4.416549 12.207277 2.425100 9.858113 29 C 9.047779 4.958020 10.988546 2.425083 8.621199 30 C 9.970250 5.223012 12.161126 2.804000 9.669427 31 C 11.190930 6.628981 13.430968 4.233474 10.738286 32 H 4.946819 4.215609 4.831422 5.688060 6.037824 33 H 3.207408 3.818867 6.134439 4.615532 3.868703 34 H 2.649753 4.587631 5.116978 6.016645 4.136121 35 H 6.394347 4.860310 5.746444 4.886339 6.514141 36 H 6.149230 5.780916 4.332971 6.391114 6.576131 37 H 7.005728 4.634506 5.942483 5.357872 7.589636 38 H 3.681413 5.662933 5.141186 5.599650 3.149105 39 H 4.699353 7.278290 3.375277 7.419474 4.306502 40 H 5.019334 8.504635 2.161953 9.976477 6.308737 41 H 5.786035 9.433601 2.144037 9.841824 5.563820 42 H 1.081225 6.933368 5.151054 8.175999 3.147224 43 H 7.604788 1.080540 9.817460 2.949981 8.465618 44 H 3.132856 8.480294 6.223482 8.477136 1.081300 45 H 9.022517 2.738774 11.351463 2.164044 9.449600 46 H 7.295180 4.034306 8.845754 2.145320 6.955675 47 H 10.738624 5.079314 13.199934 3.408909 10.783000 48 H 9.357027 5.899338 11.139335 3.408915 8.699892 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135811 8.077100 7.514723 8.391472 33 H 5.711233 4.899761 6.804187 6.136618 6.993271 34 H 7.054648 6.459508 8.268205 7.765166 8.588259 35 H 6.218229 4.678484 7.157655 5.863352 7.011505 36 H 7.681733 6.358331 8.739059 7.596708 8.708121 37 H 6.509757 5.556585 7.608121 6.806764 7.743834 38 H 6.931556 5.233695 7.778654 6.306038 7.511940 39 H 8.809199 7.014403 9.693005 8.088992 9.378341 40 H 11.146724 10.229913 12.381617 11.560009 12.577645 41 H 11.223115 9.490943 12.155839 10.570244 11.864577 42 H 9.169143 8.471519 10.276743 9.657568 10.504966 43 H 2.928294 4.320992 4.264206 5.322745 5.305434 44 H 9.610185 8.100015 10.308263 8.911102 9.992332 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084349 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308642 3.266091 0.000000 34 H 9.947901 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236409 4.734749 0.000000 36 H 9.986890 2.501908 4.709841 4.536119 1.776806 37 H 9.053687 2.480242 4.848699 4.879250 1.774771 38 H 8.676360 4.034271 2.581471 3.457317 3.469739 39 H 10.526383 4.294651 4.527795 4.586461 3.524157 40 H 13.934621 4.494936 6.149070 4.652553 6.469009 41 H 13.009057 5.783254 6.605272 6.127333 5.557048 42 H 11.772441 4.907615 3.594989 2.551402 6.828958 43 H 6.640987 5.149686 4.662025 5.370421 5.916746 44 H 10.962729 6.969927 4.761706 5.188189 7.111025 45 H 4.582913 6.844989 5.921225 7.079223 6.683527 46 H 4.601503 5.562981 4.407052 5.949241 3.821434 47 H 2.673088 8.957345 7.696089 9.110804 8.177095 48 H 2.675443 8.042475 6.624646 8.287361 6.081229 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810021 0.000000 39 H 3.128247 4.679206 2.436522 0.000000 40 H 4.977234 6.168501 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793163 2.503316 4.298257 42 H 6.415365 7.181847 4.510657 5.360607 4.650399 43 H 6.817139 5.595818 6.657949 8.339776 9.342868 44 H 7.260024 8.336292 3.674931 4.696777 7.128560 45 H 7.993397 6.720373 7.462410 9.316083 11.186728 46 H 5.525600 4.944542 4.318966 5.993798 9.470392 47 H 9.725533 8.521657 8.810695 10.751654 13.286369 48 H 7.841948 7.221250 6.389103 8.062067 11.900637 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598375 0.000000 44 H 5.837695 4.163681 9.288342 0.000000 45 H 11.662564 9.220942 2.269540 10.095478 0.000000 46 H 8.469991 7.912970 4.787388 7.344885 4.295206 47 H 13.207954 11.094185 4.716702 11.239935 2.456075 48 H 10.513077 10.057317 6.343995 8.869080 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379902065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3401 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000193 -0.000000850 -0.000000633 2 9 0.000000125 -0.000000838 -0.000000197 3 9 0.000000047 0.000000167 -0.000000158 4 8 -0.000000044 0.000000386 0.000000165 5 7 -0.000000181 -0.000000361 0.000000934 6 7 0.000000043 0.000000013 -0.000000469 7 7 -0.000000035 0.000000139 0.000001005 8 7 -0.000000109 -0.000000548 0.000001645 9 7 -0.000000110 0.000001027 0.000000158 10 6 0.000000003 -0.000000040 -0.000000036 11 6 0.000000071 -0.000000155 -0.000000563 12 6 -0.000000006 -0.000000527 0.000000356 13 6 0.000000029 0.000000030 -0.000000028 14 6 0.000000084 0.000000310 -0.000000878 15 6 0.000000032 -0.000000355 -0.000000440 16 6 0.000000007 -0.000000369 -0.000000253 17 6 -0.000000052 0.000000471 0.000000032 18 6 0.000000076 -0.000000269 -0.000000346 19 6 0.000000047 -0.000000344 -0.000000228 20 6 -0.000000044 0.000000524 0.000000011 21 6 -0.000000209 -0.000000562 0.000001103 22 6 0.000000105 -0.000000808 -0.000000442 23 6 -0.000000022 0.000000106 -0.000000117 24 6 0.000000090 0.000000020 -0.000000275 25 6 -0.000000264 -0.000000029 0.000001444 26 6 0.000000119 -0.000000199 -0.000000318 27 6 -0.000000002 0.000000513 -0.000000164 28 6 0.000000025 0.000000084 -0.000000296 29 6 0.000000045 0.000000771 0.000000015 30 6 0.000000001 0.000000556 -0.000000073 31 6 -0.000000184 0.000000788 0.000000112 32 1 0.000000128 -0.000000459 -0.000000654 33 1 0.000000017 -0.000000429 0.000000428 34 1 0.000000023 -0.000000806 0.000000245 35 1 0.000000052 0.000000613 -0.000000737 36 1 0.000000097 0.000000411 -0.000000899 37 1 0.000000156 0.000000199 -0.000001236 38 1 -0.000000109 0.000000465 0.000000519 39 1 -0.000000073 0.000000789 0.000000127 40 1 0.000000103 -0.000000661 -0.000000319 41 1 -0.000000074 0.000000883 0.000000055 42 1 -0.000000018 -0.000001001 0.000000914 43 1 0.000000142 -0.000001032 -0.000000578 44 1 -0.000000260 0.000000282 0.000001771 45 1 0.000000104 -0.000000585 -0.000000471 46 1 -0.000000076 0.000000663 -0.000000098 47 1 0.000000021 -0.000000115 -0.000000269 48 1 -0.000000115 0.000001133 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001771 RMS 0.000000494 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 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 52 DE= -8.91D-11 DEPred=-3.78D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00090 0.00242 0.00303 0.00362 0.00530 Eigenvalues --- 0.00617 0.00961 0.01298 0.01480 0.01500 Eigenvalues --- 0.01797 0.01925 0.02009 0.02051 0.02063 Eigenvalues --- 0.02126 0.02134 0.02164 0.02168 0.02175 Eigenvalues --- 0.02190 0.02202 0.02206 0.02229 0.02240 Eigenvalues --- 0.02246 0.02264 0.02272 0.02285 0.02463 Eigenvalues --- 0.02506 0.02557 0.02879 0.03141 0.03888 Eigenvalues --- 0.04878 0.04901 0.05492 0.05613 0.05660 Eigenvalues --- 0.05712 0.05833 0.06212 0.06416 0.06520 Eigenvalues --- 0.06961 0.08212 0.08297 0.09307 0.12537 Eigenvalues --- 0.14490 0.15237 0.15377 0.15971 0.15993 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16036 0.16075 0.16223 0.16756 0.17733 Eigenvalues --- 0.17897 0.18810 0.19837 0.22037 0.22174 Eigenvalues --- 0.22720 0.22970 0.23260 0.24023 0.24122 Eigenvalues --- 0.24464 0.24636 0.24809 0.24930 0.25044 Eigenvalues --- 0.25116 0.25686 0.25833 0.26450 0.27156 Eigenvalues --- 0.27393 0.28295 0.28916 0.29809 0.31024 Eigenvalues --- 0.32086 0.32967 0.33742 0.34455 0.34481 Eigenvalues --- 0.34516 0.34545 0.34817 0.34995 0.35208 Eigenvalues --- 0.35396 0.35418 0.35478 0.35517 0.35569 Eigenvalues --- 0.35588 0.35672 0.35862 0.35919 0.36063 Eigenvalues --- 0.36291 0.41352 0.41941 0.42369 0.42572 Eigenvalues --- 0.43021 0.44425 0.44928 0.45573 0.46308 Eigenvalues --- 0.46639 0.46831 0.47437 0.47589 0.47633 Eigenvalues --- 0.48409 0.49344 0.49435 0.50364 0.52148 Eigenvalues --- 0.53255 0.53890 0.55498 0.56637 0.60987 Eigenvalues --- 0.63643 0.65890 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.90731940D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87702 0.12298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 -0.00000 0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 -0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 -0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 -0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 -0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 0.00000 2.53874 R10 2.45141 0.00000 -0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 -0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 -0.00000 0.00000 2.92362 R18 2.90082 -0.00000 -0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 -0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 -0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 -0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 -0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 0.00000 2.63984 R26 2.06134 -0.00000 -0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 -0.00000 0.00000 -0.00000 2.62935 R31 2.04883 0.00000 -0.00000 0.00000 0.00000 2.04883 R32 2.59563 0.00000 -0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 -0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 -0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 -0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 -0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 -0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 -0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 -0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 -0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 -0.00000 0.00000 2.09670 A4 1.90925 0.00000 -0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 -0.00000 0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 -0.00000 0.00000 0.00000 1.79033 A9 1.87326 0.00000 -0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 -0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 -0.00000 -0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 -0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 -0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 -0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 -0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 -0.00000 0.00000 -0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 0.00000 1.89352 A23 1.87781 -0.00000 -0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 -0.00000 0.00000 0.00000 1.89249 A25 1.94413 -0.00000 0.00000 -0.00000 0.00000 1.94413 A26 1.90759 0.00000 -0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 -0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 -0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 -0.00000 -0.00000 0.00000 0.00000 1.92100 A33 1.90066 0.00000 -0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 -0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 0.00000 -0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 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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 0.000007 0.000004 NO Predicted change in Energy=-1.349711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735703 2.573461 2 9 0 -3.567715 -1.080811 1.756217 3 9 0 -7.015162 -1.102655 -1.407343 4 8 0 -0.869541 0.254847 -1.276624 5 7 0 -2.101421 2.039941 0.701068 6 7 0 1.542119 -1.029967 0.243575 7 7 0 -1.792115 2.733230 -0.416274 8 7 0 -3.458200 3.759787 0.705556 9 7 0 8.625544 0.996946 -1.659504 10 6 0 -1.554068 -0.222824 -0.148139 11 6 0 -0.890933 -1.577604 0.259573 12 6 0 -1.412769 0.801641 1.002538 13 6 0 -3.035295 -0.462271 -0.472184 14 6 0 -0.803682 -2.531186 -0.935102 15 6 0 0.471258 -1.400484 0.875062 16 6 0 -3.968250 -0.876548 0.479091 17 6 0 -3.517112 -0.278004 -1.770392 18 6 0 2.642942 -0.980763 1.068927 19 6 0 -5.306170 -1.098206 0.197451 20 6 0 -4.851309 -0.488153 -2.104652 21 6 0 -3.097145 2.664152 1.352014 22 6 0 2.394492 -1.330945 2.373639 23 6 0 -5.726272 -0.895029 -1.109092 24 6 0 3.935806 -0.567073 0.504063 25 6 0 -2.635862 3.752551 -0.368670 26 6 0 5.120703 -0.612676 1.253618 27 6 0 3.993205 -0.111809 -0.821317 28 6 0 6.326432 -0.211300 0.702666 29 6 0 5.194630 0.291242 -1.382649 30 6 0 6.371506 0.245290 -0.622811 31 6 0 7.614132 0.659690 -1.195131 32 1 0 -1.539166 -2.019391 1.023181 33 1 0 -0.350889 1.020551 1.141940 34 1 0 -1.825751 0.413254 1.933570 35 1 0 -0.142107 -2.116914 -1.697055 36 1 0 -1.792069 -2.691349 -1.373495 37 1 0 -0.407286 -3.498339 -0.614855 38 1 0 -1.043318 1.214383 -1.337367 39 1 0 -2.808357 0.031757 -2.530125 40 1 0 -5.993343 -1.417643 0.971674 41 1 0 -5.213277 -0.341952 -3.116039 42 1 0 -3.514946 2.294104 2.278057 43 1 0 3.077212 -1.367799 3.210360 44 1 0 -2.648524 4.514076 -1.136218 45 1 0 5.108000 -0.972480 2.277391 46 1 0 3.076954 -0.079053 -1.400303 47 1 0 7.237927 -0.251422 1.289570 48 1 0 5.229527 0.643728 -2.408143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623866 4.273435 6.295122 0.000000 5 N 5.083522 3.605890 6.202109 2.935192 0.000000 6 N 2.562773 5.329266 8.715381 3.126956 4.786336 7 N 5.943726 4.734911 6.555643 2.780957 1.350842 8 N 7.164144 4.954520 6.384329 4.786940 2.190603 9 N 9.356669 12.831984 15.783017 9.531734 11.033038 10 C 3.868392 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680458 2.958961 6.389106 2.405964 1.448624 13 C 5.015972 2.373148 4.138111 2.419064 2.917139 14 C 3.915311 4.121488 6.391103 2.807660 5.025572 15 C 1.752095 4.146315 7.832277 3.027807 4.299474 16 C 5.225327 1.353958 3.590742 3.736922 3.469903 17 C 6.255215 3.617185 3.612230 2.745428 3.672215 18 C 2.539673 6.249372 9.971246 4.400668 5.636396 19 C 6.528650 2.335011 2.344363 4.866963 4.513536 20 C 7.397160 4.111588 2.355019 4.134266 4.671745 21 C 5.965235 3.795992 6.095387 4.204367 1.343442 22 C 1.713746 5.999308 10.143448 5.147142 5.862900 23 C 7.489789 3.592197 1.339141 4.993808 5.003026 24 C 3.981609 7.624608 11.129421 5.190159 6.579015 25 C 7.083928 5.361425 6.620434 4.022213 2.088780 26 C 4.709848 8.715525 12.433826 6.560316 7.713674 27 C 4.973598 8.046749 11.068394 4.897759 6.640192 28 C 6.084225 9.988001 13.536794 7.477761 8.723348 29 C 6.292201 9.408173 12.289125 6.065207 7.786668 30 C 6.770533 10.305651 13.477215 7.270510 8.761502 31 C 8.196129 11.695021 14.736593 8.493718 9.994631 32 H 2.772039 2.352294 6.060890 3.302977 4.110725 33 H 3.292261 3.891147 7.444420 2.589354 2.073134 34 H 3.408377 2.301765 6.355287 3.353323 2.059409 35 H 4.377553 4.973267 6.953528 2.516183 5.183565 36 H 4.786386 3.942315 5.459469 3.088772 5.175385 37 H 3.819871 4.631926 7.073285 3.839014 5.939216 38 H 5.213665 4.605513 6.405973 0.977034 2.440562 39 H 6.462995 4.493011 4.499415 2.319492 3.869517 40 H 6.929776 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754751 5.470591 42 H 5.868724 3.415429 6.113236 4.877755 2.132966 43 H 2.449010 6.808227 11.101779 6.192162 6.687861 44 H 8.019483 6.365049 7.119600 4.617957 3.129902 45 H 4.442810 8.692031 12.671436 7.061753 7.970899 46 H 4.898035 7.424201 10.143896 3.962525 5.976743 47 H 6.786613 10.847468 14.530949 8.518961 9.634319 48 H 7.114955 9.884706 12.409024 6.215320 8.084517 6 7 8 9 10 6 N 0.000000 7 N 5.070913 0.000000 8 N 6.939622 2.255696 0.000000 9 N 7.609533 10.634281 12.619179 0.000000 10 C 3.223553 2.977720 4.496187 10.363232 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558395 2.426513 3.608685 10.387124 1.547111 13 C 4.667687 3.429263 4.403599 11.811613 1.535048 14 C 3.024189 5.381473 7.022433 10.093700 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556515 16 C 5.517533 4.309030 4.669800 12.910741 2.578574 17 C 5.497029 3.725155 4.736829 12.209910 2.547213 18 C 1.376750 5.972378 7.734907 6.866382 4.435157 19 C 6.848784 5.234992 5.222381 14.210229 3.868332 20 C 6.832543 4.752535 5.280437 13.565738 3.843193 21 C 6.033069 2.198800 1.322379 12.217621 3.600857 22 C 2.313936 6.467520 7.934233 7.778902 4.814398 23 C 7.394419 5.396466 5.486748 14.486447 4.333887 24 C 2.451910 6.674436 8.569343 5.396371 5.539187 25 C 6.379878 1.324081 1.352869 11.665285 4.125835 26 C 3.741736 7.859432 9.644500 4.833329 6.831507 27 C 2.825745 6.459739 8.534872 4.836369 5.589073 28 C 4.875513 8.708219 10.559761 3.510786 7.926303 29 C 4.210824 7.464033 9.553161 3.513664 6.879914 30 C 5.069505 8.536815 10.523277 2.592375 7.953563 31 C 6.464841 9.663523 11.654173 1.162900 9.269894 32 H 3.328823 4.972265 6.097743 10.936929 2.144730 33 H 2.931751 2.727349 4.165240 9.403457 2.158223 34 H 4.035036 3.302301 3.920739 11.067089 2.193609 35 H 2.790002 5.280797 7.162725 9.304259 2.824952 36 H 4.061023 5.508386 6.979656 11.054953 2.766181 37 H 3.260360 6.386677 7.983230 10.143516 3.501704 38 H 3.771069 1.927694 4.060082 9.676670 1.934087 39 H 5.267571 3.577578 4.978969 11.507549 2.704053 40 H 7.580475 6.066833 5.770923 15.048761 4.731673 41 H 7.575997 5.333837 5.874448 13.979525 4.713006 42 H 6.384549 3.228064 2.150396 12.828815 4.008291 43 H 3.357448 7.326750 8.676278 7.751877 5.834316 44 H 7.085317 2.103133 2.148642 11.821533 4.961084 45 H 4.105511 8.282494 9.911852 5.634793 7.129400 46 H 2.441780 5.708334 7.866357 5.657898 4.799474 47 H 5.843156 9.662283 11.438444 3.490120 8.908816 48 H 4.840438 7.591905 9.740716 3.495447 7.202479 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078116 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840867 4.487820 17 C 3.564623 3.644590 1.396942 3.624533 4.915840 18 C 3.674173 4.430594 5.906457 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858859 5.824878 20 C 4.739308 4.810588 2.442033 4.682426 6.167719 21 C 4.904416 2.535390 3.620226 6.122287 5.429756 22 C 3.914605 4.574175 6.191598 4.755698 2.439139 23 C 5.071456 5.093524 2.798980 5.190297 6.527000 24 C 4.937444 5.543384 7.039907 5.328384 3.582639 25 C 5.643583 3.476210 4.234972 6.569861 6.144496 26 C 6.169196 6.689514 8.337944 6.600721 4.730887 27 C 5.212646 5.778010 7.045887 5.373682 4.116127 28 C 7.358904 7.810967 9.438495 7.674808 5.977202 29 C 6.574463 7.043249 8.314349 6.644257 5.501767 30 C 7.539533 7.971589 9.434576 7.699978 6.305959 31 C 8.913910 9.291655 10.732742 9.006048 7.716908 32 H 1.094751 2.823938 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139319 2.570713 34 H 2.763995 1.090055 2.831465 4.235992 3.112288 35 H 2.163328 4.173769 3.550872 1.090814 2.739575 36 H 2.172414 4.241507 2.706799 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774722 3.745171 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154344 5.089974 3.427464 5.639889 6.465345 41 H 5.621765 5.719645 3.427543 5.384585 7.025903 42 H 5.094100 2.876376 3.923199 6.399903 5.613216 43 H 4.949479 5.453520 7.193320 5.796521 3.499383 44 H 6.491990 4.459096 5.035331 7.285575 6.982858 45 H 6.358063 6.877004 8.610095 6.906349 4.863034 46 H 4.554664 5.167870 6.194178 4.613968 3.703123 47 H 8.300483 8.719282 10.425321 8.649506 6.876043 48 H 7.036409 7.468453 8.560284 6.974923 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819229 0.000000 19 C 1.385093 2.783140 7.997603 0.000000 20 C 2.757965 1.391392 8.153408 2.424611 0.000000 21 C 3.749316 4.310693 6.805450 4.513108 4.996264 22 C 6.654343 7.295804 1.373546 8.005633 8.559615 23 C 2.369243 2.387137 8.648403 1.387380 1.386451 24 C 7.910151 7.797608 1.470274 9.262302 9.166515 25 C 4.891065 4.357385 7.234412 5.566048 5.089736 26 C 9.125710 9.157975 2.511752 10.491469 10.523046 27 C 8.103126 7.571871 2.480184 9.406872 8.945055 28 C 10.318576 10.149671 3.780783 11.677297 11.528207 29 C 9.422749 8.738927 3.760231 10.709533 10.101962 30 C 10.458645 9.968729 4.274034 11.783290 11.343957 31 C 11.803162 11.185473 5.703488 13.113493 12.551175 32 H 2.739083 3.840411 4.309393 3.964938 4.806071 33 H 4.138073 4.493651 3.601891 5.471380 5.750680 34 H 2.892992 4.130119 4.760264 4.172762 5.125795 35 H 4.573127 3.844168 4.086318 5.594146 4.999558 36 H 3.385460 2.992914 5.344235 4.165919 3.840261 37 H 4.555324 4.623510 4.298512 5.515392 5.570462 38 H 4.028242 2.921368 4.919088 5.086811 4.241244 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399965 1.084112 42 H 3.673526 4.796424 7.078583 4.364078 5.360500 43 H 7.572298 8.335506 2.219037 8.912429 9.585644 44 H 5.780115 4.911278 7.940752 6.351336 5.550894 45 H 9.253184 9.552979 2.745353 10.620589 10.891497 46 H 7.335054 6.607440 2.664309 8.594665 7.969995 47 H 11.252825 11.181903 4.657736 12.619990 12.558917 48 H 9.759430 8.818165 4.628111 10.992014 10.148720 21 22 23 24 25 21 C 0.000000 22 C 6.867503 0.000000 23 C 5.063311 8.846822 0.000000 24 C 7.786028 2.540563 9.801305 0.000000 25 C 2.087619 7.659416 5.630174 7.912498 0.000000 26 C 8.847616 3.033576 11.104909 1.402817 9.047172 27 C 7.918484 3.774907 9.755229 1.402566 7.686527 28 C 9.873889 4.416549 12.207278 2.425100 9.858123 29 C 9.047797 4.958020 10.988548 2.425083 8.621219 30 C 9.970265 5.223013 12.161128 2.804000 9.669444 31 C 11.190946 6.628981 13.430970 4.233473 10.738305 32 H 4.946817 4.215609 4.831422 5.688060 6.037823 33 H 3.207409 3.818866 6.134438 4.615538 3.868703 34 H 2.649753 4.587629 5.116978 6.016649 4.136121 35 H 6.394346 4.860312 5.746443 4.886338 6.514142 36 H 6.149228 5.780917 4.332970 6.391112 6.576131 37 H 7.005727 4.634507 5.942483 5.357868 7.589636 38 H 3.681413 5.662931 5.141185 5.599654 3.149106 39 H 4.699351 7.278289 3.375277 7.419476 4.306501 40 H 5.019330 8.504634 2.161953 9.976478 6.308733 41 H 5.786032 9.433600 2.144037 9.841825 5.563817 42 H 1.081225 6.933367 5.151050 8.176007 3.147224 43 H 7.604786 1.080540 9.817460 2.949982 8.465616 44 H 3.132855 8.480294 6.223478 8.477146 1.081300 45 H 9.022518 2.738774 11.351464 2.164044 9.449601 46 H 7.295198 4.034306 8.845757 2.145321 6.955697 47 H 10.738631 5.079314 13.199935 3.408909 10.783008 48 H 9.357049 5.899339 11.139338 3.408915 8.699918 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135810 8.077100 7.514722 8.391471 33 H 5.711237 4.899773 6.804193 6.136631 6.993281 34 H 7.054650 6.459516 8.268209 7.765176 8.588266 35 H 6.218229 4.678479 7.157654 5.863346 7.011502 36 H 7.681733 6.358327 8.739058 7.596703 8.708118 37 H 6.509755 5.556576 7.608117 6.806754 7.743826 38 H 6.931558 5.233704 7.778658 6.306048 7.511947 39 H 8.809200 7.014405 9.693007 8.088995 9.378343 40 H 11.146725 10.229915 12.381619 11.560012 12.577647 41 H 11.223116 9.490944 12.155840 10.570246 11.864578 42 H 9.169148 8.471533 10.276752 9.657585 10.504980 43 H 2.928295 4.320993 4.264206 5.322745 5.305434 44 H 9.610192 8.100034 10.308274 8.911124 9.992350 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308652 3.266091 0.000000 34 H 9.947910 2.613178 1.780647 0.000000 35 H 8.253527 3.059570 4.236410 4.734749 0.000000 36 H 9.986886 2.501908 4.709842 4.536119 1.776806 37 H 9.053678 2.480243 4.848699 4.879249 1.774771 38 H 8.676368 4.034271 2.581471 3.457316 3.469740 39 H 10.526386 4.294652 4.527794 4.586461 3.524157 40 H 13.934624 4.494936 6.149070 4.652553 6.469007 41 H 13.009058 5.783255 6.605272 6.127334 5.557047 42 H 11.772456 4.907612 3.594990 2.551401 6.828956 43 H 6.640988 5.149686 4.662023 5.370418 5.916748 44 H 10.962750 6.969926 4.761706 5.188189 7.111026 45 H 4.582913 6.844989 5.921224 7.079221 6.683530 46 H 4.601503 5.562980 4.407067 5.949251 3.821425 47 H 2.673087 8.957345 7.696093 9.110806 8.177095 48 H 2.675443 8.042474 6.624661 8.287373 6.081221 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977018 4.810022 0.000000 39 H 3.128248 4.679207 2.436522 0.000000 40 H 4.977233 6.168500 6.063165 4.950504 0.000000 41 H 4.501199 6.270267 4.793163 2.503316 4.298257 42 H 6.415363 7.181844 4.510657 5.360605 4.650394 43 H 6.817141 5.595820 6.657946 8.339775 9.342867 44 H 7.260025 8.336292 3.674932 4.696776 7.128557 45 H 7.993399 6.720375 7.462410 9.316084 11.186728 46 H 5.525594 4.944530 4.318979 5.993802 9.470395 47 H 9.725532 8.521654 8.810698 10.751655 13.286370 48 H 7.841942 7.221238 6.389116 8.062070 11.900640 41 42 43 44 45 41 H 0.000000 42 H 6.239342 0.000000 43 H 10.478926 7.598373 0.000000 44 H 5.837693 4.163681 9.288340 0.000000 45 H 11.662564 9.220942 2.269540 10.095479 0.000000 46 H 8.469993 7.912986 4.787388 7.344908 4.295206 47 H 13.207954 11.094192 4.716703 11.239944 2.456075 48 H 10.513080 10.057337 6.343996 8.869108 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627392 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379127661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1203 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3056 1942. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000187 -0.000000956 -0.000000686 2 9 0.000000081 -0.000000821 -0.000000294 3 9 -0.000000015 0.000000160 -0.000000171 4 8 -0.000000068 0.000000415 0.000000123 5 7 -0.000000140 -0.000000427 0.000000994 6 7 0.000000110 -0.000000023 -0.000000477 7 7 -0.000000136 0.000000005 0.000000948 8 7 -0.000000169 -0.000000548 0.000001485 9 7 -0.000000064 0.000001058 0.000000140 10 6 -0.000000009 -0.000000051 0.000000039 11 6 0.000000058 -0.000000123 -0.000000521 12 6 -0.000000014 -0.000000446 0.000000369 13 6 -0.000000031 0.000000021 -0.000000078 14 6 0.000000110 0.000000293 -0.000000879 15 6 0.000000033 -0.000000292 -0.000000381 16 6 0.000000050 -0.000000393 -0.000000156 17 6 -0.000000002 0.000000467 0.000000086 18 6 0.000000063 -0.000000286 -0.000000356 19 6 0.000000118 -0.000000335 -0.000000159 20 6 -0.000000050 0.000000525 -0.000000016 21 6 -0.000000073 -0.000000569 0.000001078 22 6 0.000000110 -0.000000733 -0.000000500 23 6 0.000000006 0.000000122 -0.000000160 24 6 0.000000049 0.000000004 -0.000000297 25 6 -0.000000227 0.000000132 0.000001601 26 6 0.000000115 -0.000000220 -0.000000318 27 6 -0.000000019 0.000000525 -0.000000165 28 6 0.000000041 0.000000080 -0.000000315 29 6 0.000000052 0.000000777 0.000000055 30 6 0.000000034 0.000000572 -0.000000095 31 6 -0.000000275 0.000000746 0.000000153 32 1 0.000000134 -0.000000459 -0.000000672 33 1 -0.000000027 -0.000000427 0.000000422 34 1 0.000000038 -0.000000803 0.000000227 35 1 0.000000055 0.000000616 -0.000000739 36 1 0.000000094 0.000000420 -0.000000898 37 1 0.000000150 0.000000204 -0.000001235 38 1 -0.000000087 0.000000455 0.000000503 39 1 -0.000000073 0.000000783 0.000000125 40 1 0.000000084 -0.000000663 -0.000000321 41 1 -0.000000085 0.000000880 0.000000051 42 1 -0.000000045 -0.000001020 0.000000967 43 1 0.000000157 -0.000001023 -0.000000566 44 1 -0.000000249 0.000000266 0.000001759 45 1 0.000000094 -0.000000597 -0.000000478 46 1 -0.000000055 0.000000670 -0.000000069 47 1 0.000000018 -0.000000126 -0.000000274 48 1 -0.000000129 0.000001146 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001759 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000026 Search for a local minimum. Step number 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 53 DE= 5.59D-11 DEPred=-1.35D-12 R=-4.14D+01 Trust test=-4.14D+01 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00102 0.00263 0.00298 0.00367 0.00527 Eigenvalues --- 0.00580 0.00960 0.01290 0.01479 0.01497 Eigenvalues --- 0.01799 0.01923 0.02004 0.02049 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02169 0.02175 Eigenvalues --- 0.02189 0.02202 0.02207 0.02227 0.02236 Eigenvalues --- 0.02245 0.02263 0.02270 0.02285 0.02465 Eigenvalues --- 0.02506 0.02558 0.02876 0.03137 0.03885 Eigenvalues --- 0.04868 0.04903 0.05486 0.05610 0.05653 Eigenvalues --- 0.05707 0.05834 0.06219 0.06408 0.06517 Eigenvalues --- 0.06952 0.08199 0.08292 0.09303 0.12488 Eigenvalues --- 0.14418 0.15110 0.15392 0.15968 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16035 0.16074 0.16218 0.16741 0.17738 Eigenvalues --- 0.17885 0.18813 0.19910 0.22039 0.22191 Eigenvalues --- 0.22723 0.23012 0.23230 0.24011 0.24134 Eigenvalues --- 0.24455 0.24634 0.24807 0.24929 0.25046 Eigenvalues --- 0.25134 0.25691 0.25827 0.26448 0.27112 Eigenvalues --- 0.27388 0.28280 0.28922 0.29805 0.30961 Eigenvalues --- 0.32089 0.32949 0.33816 0.34455 0.34480 Eigenvalues --- 0.34491 0.34543 0.34815 0.34945 0.35197 Eigenvalues --- 0.35395 0.35418 0.35476 0.35516 0.35574 Eigenvalues --- 0.35588 0.35669 0.35867 0.35912 0.36058 Eigenvalues --- 0.36308 0.41296 0.41894 0.42363 0.42642 Eigenvalues --- 0.43010 0.44462 0.44836 0.45566 0.46292 Eigenvalues --- 0.46637 0.46748 0.47418 0.47570 0.47630 Eigenvalues --- 0.48369 0.49348 0.49456 0.50426 0.52215 Eigenvalues --- 0.53242 0.53812 0.55473 0.56638 0.60859 Eigenvalues --- 0.63464 0.65981 1.26344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.17166225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01755385D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 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0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.021193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735721 2.573463 2 9 0 -3.567713 -1.080797 1.756227 3 9 0 -7.015170 -1.102652 -1.407321 4 8 0 -0.869543 0.254823 -1.276636 5 7 0 -2.101406 2.039942 0.701042 6 7 0 1.542114 -1.029971 0.243579 7 7 0 -1.792095 2.733218 -0.416307 8 7 0 -3.458168 3.759801 0.705518 9 7 0 8.625527 0.996998 -1.659485 10 6 0 -1.554068 -0.222834 -0.148144 11 6 0 -0.890937 -1.577613 0.259579 12 6 0 -1.412761 0.801641 1.002524 13 6 0 -3.035297 -0.462278 -0.472181 14 6 0 -0.803689 -2.531205 -0.935088 15 6 0 0.471255 -1.400493 0.875067 16 6 0 -3.968250 -0.876543 0.479101 17 6 0 -3.517118 -0.278020 -1.770389 18 6 0 2.642939 -0.980772 1.068930 19 6 0 -5.306173 -1.098197 0.197467 20 6 0 -4.851316 -0.488166 -2.104643 21 6 0 -3.097122 2.664168 1.351986 22 6 0 2.394492 -1.330960 2.373641 23 6 0 -5.726278 -0.895029 -1.109077 24 6 0 3.935800 -0.567073 0.504067 25 6 0 -2.635832 3.752548 -0.368710 26 6 0 5.120709 -0.612741 1.253599 27 6 0 3.993185 -0.111734 -0.821288 28 6 0 6.326435 -0.211352 0.702651 29 6 0 5.194607 0.291331 -1.382616 30 6 0 6.371494 0.245316 -0.622800 31 6 0 7.614118 0.659731 -1.195116 32 1 0 -1.539171 -2.019392 1.023191 33 1 0 -0.350880 1.020546 1.141923 34 1 0 -1.825745 0.413264 1.933560 35 1 0 -0.142111 -2.116941 -1.697043 36 1 0 -1.792076 -2.691366 -1.373481 37 1 0 -0.407299 -3.498358 -0.614833 38 1 0 -1.043311 1.214360 -1.337384 39 1 0 -2.808363 0.031731 -2.530126 40 1 0 -5.993344 -1.417625 0.971694 41 1 0 -5.213287 -0.341971 -3.116030 42 1 0 -3.514924 2.294134 2.278033 43 1 0 3.077213 -1.367811 3.210361 44 1 0 -2.648489 4.514066 -1.136265 45 1 0 5.108017 -0.972611 2.277349 46 1 0 3.076925 -0.078931 -1.400257 47 1 0 7.237940 -0.251525 1.289537 48 1 0 5.229493 0.643877 -2.408090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434420 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623876 4.273436 6.295121 0.000000 5 N 5.083538 3.605895 6.202110 2.935191 0.000000 6 N 2.562773 5.329260 8.715381 3.126953 4.786322 7 N 5.943741 4.734916 6.555648 2.780955 1.350842 8 N 7.164162 4.954531 6.384340 4.786939 2.190602 9 N 9.356667 12.831969 15.783014 9.531723 11.032992 10 C 3.868400 2.901291 5.673028 1.403647 2.478074 11 C 2.836042 3.106752 6.364777 2.391284 3.840160 12 C 3.680473 2.958962 6.389106 2.405964 1.448624 13 C 5.015976 2.373149 4.138110 2.419064 2.917141 14 C 3.915304 4.121490 6.391108 2.807658 5.025572 15 C 1.752094 4.146312 7.832277 3.027810 4.299472 16 C 5.225329 1.353957 3.590743 3.736922 3.469907 17 C 6.255219 3.617185 3.612230 2.745427 3.672215 18 C 2.539673 6.249366 9.971246 4.400670 5.636387 19 C 6.528651 2.335011 2.344363 4.866963 4.513539 20 C 7.397163 4.111588 2.355019 4.134265 4.671745 21 C 5.965253 3.796002 6.095393 4.204367 1.343442 22 C 1.713746 5.999306 10.143448 5.147149 5.862905 23 C 7.489791 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624600 11.129420 5.190157 6.578995 25 C 7.083944 5.361435 6.620444 4.022212 2.088780 26 C 4.709848 8.715526 12.433828 6.560325 7.713688 27 C 4.973597 8.046728 11.068389 4.897737 6.640123 28 C 6.084224 9.987999 13.536795 7.477766 8.723350 29 C 6.292200 9.408152 12.289120 6.065186 7.786596 30 C 6.770532 10.305638 13.477213 7.270503 8.761465 31 C 8.196128 11.695007 14.736590 8.493709 9.994588 32 H 2.772038 2.352293 6.060889 3.302978 4.110728 33 H 3.292278 3.891147 7.444419 2.589357 2.073134 34 H 3.408394 2.301764 6.355283 3.353324 2.059410 35 H 4.377546 4.973270 6.953536 2.516181 5.183563 36 H 4.786380 3.942320 5.459475 3.088766 5.175385 37 H 3.819859 4.631926 7.073289 3.839013 5.939216 38 H 5.213676 4.605516 6.405977 0.977035 2.440560 39 H 6.463000 4.493011 4.499416 2.319490 3.869515 40 H 6.929776 2.571504 2.608266 5.839984 5.212985 41 H 8.352817 5.195446 2.597134 4.754750 5.470590 42 H 5.868743 3.415440 6.113240 4.877755 2.132966 43 H 2.449011 6.808225 11.101779 6.192169 6.687866 44 H 8.019498 6.365059 7.119613 4.617955 3.129902 45 H 4.442809 8.692040 12.671439 7.061772 7.970947 46 H 4.898033 7.424172 10.143886 3.962484 5.976637 47 H 6.786612 10.847470 14.530953 8.518973 9.634341 48 H 7.114953 9.884678 12.409016 6.215287 8.084416 6 7 8 9 10 6 N 0.000000 7 N 5.070897 0.000000 8 N 6.939606 2.255696 0.000000 9 N 7.609534 10.634228 12.619113 0.000000 10 C 3.223548 2.977720 4.496189 10.363219 0.000000 11 C 2.493973 4.455578 5.939489 10.043631 1.562500 12 C 3.558383 2.426513 3.608685 10.387092 1.547111 13 C 4.667685 3.429266 4.403606 11.811604 1.535048 14 C 3.024194 5.381471 7.022435 10.093715 2.551651 15 C 1.297229 4.886509 6.488278 8.869277 2.556515 16 C 5.517529 4.309035 4.669811 12.910730 2.578575 17 C 5.497029 3.725157 4.736833 12.209906 2.547212 18 C 1.376749 5.972368 7.734895 6.866381 4.435155 19 C 6.848782 5.234998 5.222392 14.210221 3.868332 20 C 6.832543 4.752539 5.280444 13.565736 3.843193 21 C 6.033054 2.198800 1.322379 12.217566 3.600859 22 C 2.313937 6.467524 7.934237 7.778900 4.814402 23 C 7.394418 5.396471 5.486758 14.486443 4.333887 24 C 2.451910 6.674414 8.569317 5.396371 5.539181 25 C 6.379861 1.324081 1.352869 11.665220 4.125837 26 C 3.741733 7.859446 9.644514 4.833329 6.831512 27 C 2.825748 6.459662 8.534787 4.836368 5.589050 28 C 4.875512 8.708220 10.559760 3.510786 7.926305 29 C 4.210826 7.463952 9.553068 3.513664 6.879891 30 C 5.069505 8.536773 10.523227 2.592375 7.953553 31 C 6.464841 9.663474 11.654113 1.162900 9.269881 32 H 3.328823 4.972266 6.097749 10.936930 2.144730 33 H 2.931735 2.727348 4.165238 9.403421 2.158224 34 H 4.035026 3.302301 3.920740 11.067059 2.193608 35 H 2.790006 5.280794 7.162725 9.304274 2.824952 36 H 4.061027 5.508384 6.979660 11.054967 2.766179 37 H 3.260370 6.386675 7.983232 10.143543 3.501704 38 H 3.771059 1.927691 4.060081 9.676643 1.934087 39 H 5.267571 3.577578 4.978970 11.507545 2.704053 40 H 7.580472 6.066839 5.770936 15.048751 4.731674 41 H 7.575999 5.333840 5.874453 13.979526 4.713006 42 H 6.384537 3.228064 2.150396 12.828763 4.008294 43 H 3.357448 7.326754 8.676281 7.751872 5.834320 44 H 7.085300 2.103133 2.148642 11.821462 4.961085 45 H 4.105505 8.282542 9.911907 5.634794 7.129415 46 H 2.441787 5.708213 7.866231 5.657898 4.799436 47 H 5.843153 9.662304 11.438467 3.490120 8.908824 48 H 4.840442 7.591788 9.740585 3.495447 7.202447 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078119 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395334 3.840870 4.487819 17 C 3.564624 3.644589 1.396942 3.624536 4.915842 18 C 3.674172 4.430588 5.906456 4.277753 2.220352 19 C 4.441622 4.406377 2.451469 4.858863 5.824877 20 C 4.739309 4.810587 2.442033 4.682430 6.167720 21 C 4.904418 2.535390 3.620231 6.122290 5.429755 22 C 3.914606 4.574180 6.191601 4.755695 2.439139 23 C 5.071456 5.093523 2.798980 5.190301 6.527000 24 C 4.937444 5.543369 7.039903 5.328389 3.582639 25 C 5.643583 3.476210 4.234978 6.569862 6.144494 26 C 6.169193 6.689525 8.337949 6.600708 4.730884 27 C 5.212650 5.777958 7.045872 5.373713 4.116128 28 C 7.358902 7.810969 9.438497 7.674801 5.977200 29 C 6.574466 7.043197 8.314333 6.644287 5.501769 30 C 7.539534 7.971562 9.434569 7.699990 6.305959 31 C 8.913910 9.291625 10.732733 9.006062 7.716908 32 H 1.094751 2.823940 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465573 4.139317 2.570710 34 H 2.763995 1.090055 2.831462 4.235993 3.112287 35 H 2.163327 4.173768 3.550876 1.090814 2.739574 36 H 2.172414 4.241506 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018023 1.093194 2.718951 38 H 3.220035 2.404579 2.743665 3.774720 3.745171 39 H 3.748196 3.875575 2.128540 3.623742 4.939888 40 H 5.154345 5.089974 3.427464 5.639893 6.465344 41 H 5.621767 5.719644 3.427543 5.384589 7.025904 42 H 5.094104 2.876377 3.923203 6.399909 5.613217 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035338 7.285575 6.982855 45 H 6.358055 6.877041 8.610106 6.906319 4.863028 46 H 4.554671 5.167789 6.194153 4.614021 3.703126 47 H 8.300479 8.719298 10.425328 8.649491 6.876041 48 H 7.036415 7.468381 8.560261 6.974967 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749324 4.310696 6.805439 4.513116 4.996268 22 C 6.654342 7.295807 1.373546 8.005632 8.559618 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910146 7.797608 1.470274 9.262297 9.166515 25 C 4.891074 4.357390 7.234400 5.566059 5.089744 26 C 9.125712 9.157980 2.511752 10.491470 10.523051 27 C 8.103110 7.571862 2.480184 9.406860 8.945049 28 C 10.318576 10.149675 3.780782 11.677297 11.528211 29 C 9.422732 8.738918 3.760231 10.709521 10.101956 30 C 10.458636 9.968726 4.274034 11.783283 11.343955 31 C 11.803152 11.185469 5.703488 13.113486 12.551173 32 H 2.739082 3.840410 4.309392 3.964937 4.806070 33 H 4.138073 4.493651 3.601882 5.471380 5.750681 34 H 2.892989 4.130116 4.760258 4.172758 5.125791 35 H 4.573132 3.844175 4.086317 5.594152 4.999566 36 H 3.385465 2.992915 5.344236 4.165926 3.840265 37 H 4.555325 4.623512 4.298517 5.515394 5.570465 38 H 4.028246 2.921371 4.919084 5.086814 4.241248 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153235 3.866448 8.647871 1.083359 3.410568 41 H 3.841985 2.166063 8.924250 3.399966 1.084112 42 H 3.673534 4.796426 7.078574 4.364085 5.360502 43 H 7.572297 8.335510 2.219036 8.912428 9.585646 44 H 5.780125 4.911285 7.940739 6.351348 5.550903 45 H 9.253192 9.552989 2.745352 10.620595 10.891504 46 H 7.335030 6.607422 2.664310 8.594646 7.969983 47 H 11.252829 11.181910 4.657736 12.619993 12.558923 48 H 9.759407 8.818149 4.628111 10.991997 10.148710 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063317 8.846822 0.000000 24 C 7.786005 2.540563 9.801303 0.000000 25 C 2.087619 7.659419 5.630184 7.912472 0.000000 26 C 8.847630 3.033577 11.104911 1.402816 9.047185 27 C 7.918409 3.774904 9.755221 1.402566 7.686441 28 C 9.873889 4.416549 12.207279 2.425100 9.858121 29 C 9.047717 4.958017 10.988540 2.425083 8.621126 30 C 9.970221 5.223011 12.161124 2.803999 9.669393 31 C 11.190896 6.628979 13.430966 4.233473 10.738246 32 H 4.946823 4.215609 4.831421 5.688060 6.037827 33 H 3.207408 3.818871 6.134438 4.615520 3.868702 34 H 2.649754 4.587634 5.116975 6.016636 4.136122 35 H 6.394347 4.860307 5.746451 4.886341 6.514140 36 H 6.149232 5.780915 4.332976 6.391116 6.576133 37 H 7.005730 4.634504 5.942486 5.357879 7.589636 38 H 3.681412 5.662936 5.141189 5.599642 3.149104 39 H 4.699351 7.278294 3.375277 7.419476 4.306503 40 H 5.019339 8.504632 2.161953 9.976473 6.308745 41 H 5.786034 9.433604 2.144036 9.841827 5.563824 42 H 1.081225 6.933372 5.151054 8.175986 3.147224 43 H 7.604790 1.080540 9.817460 2.949980 8.465620 44 H 3.132856 8.480296 6.223490 8.477118 1.081300 45 H 9.022570 2.738777 11.351469 2.164044 9.449654 46 H 7.295086 4.034303 8.845744 2.145321 6.955567 47 H 10.738653 5.079315 13.199939 3.408909 10.783031 48 H 9.356937 5.899335 11.139326 3.408914 8.699784 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810709 6.135815 8.077098 7.514727 8.391472 33 H 5.711251 4.899710 6.804195 6.136570 6.993250 34 H 7.054662 6.459470 8.268211 7.765129 8.588242 35 H 6.218214 4.678512 7.157645 5.863378 7.011513 36 H 7.681721 6.358353 8.739051 7.596730 8.708129 37 H 6.509739 5.556626 7.608111 6.806804 7.743849 38 H 6.931568 5.233657 7.778660 6.306001 7.511925 39 H 8.809206 7.014397 9.693012 8.088987 9.378342 40 H 11.146726 10.229902 12.381617 11.559999 12.577640 41 H 11.223121 9.490941 12.155845 10.570244 11.864580 42 H 9.169163 8.471463 10.276753 9.657511 10.504940 43 H 2.928298 4.320987 4.264206 5.322739 5.305430 44 H 9.610205 8.099943 10.308271 8.911024 9.992296 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308618 3.266092 0.000000 34 H 9.947882 2.613181 1.780647 0.000000 35 H 8.253540 3.059570 4.236407 4.734748 0.000000 36 H 9.986899 2.501909 4.709840 4.536119 1.776806 37 H 9.053704 2.480242 4.848698 4.879250 1.774771 38 H 8.676343 4.034271 2.581470 3.457315 3.469738 39 H 10.526383 4.294651 4.527795 4.586458 3.524163 40 H 13.934615 4.494935 6.149070 4.652551 6.469013 41 H 13.009059 5.783254 6.605272 6.127330 5.557056 42 H 11.772409 4.907620 3.594989 2.551404 6.828959 43 H 6.640983 5.149686 4.662028 5.370423 5.916744 44 H 10.962685 6.969929 4.761704 5.188189 7.111024 45 H 4.582914 6.844981 5.921269 7.079258 6.683497 46 H 4.601503 5.562988 4.406969 5.949181 3.821486 47 H 2.673087 8.957341 7.696112 9.110822 8.177077 48 H 2.675442 8.042481 6.624578 8.287308 6.081269 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810020 0.000000 39 H 3.128246 4.679208 2.436525 0.000000 40 H 4.977240 6.168502 6.063169 4.950504 0.000000 41 H 4.501201 6.270270 4.793167 2.503317 4.298257 42 H 6.415369 7.181850 4.510657 5.360605 4.650402 43 H 6.817139 5.595817 6.657951 8.339779 9.342865 44 H 7.260025 8.336292 3.674930 4.696779 7.128570 45 H 7.993370 6.720329 7.462438 9.316093 11.186733 46 H 5.525640 4.944612 4.318900 5.993785 9.470377 47 H 9.725517 8.521633 8.810712 10.751663 13.286372 48 H 7.841983 7.221309 6.389048 8.062056 11.900622 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478929 7.598378 0.000000 44 H 5.837701 4.163681 9.288342 0.000000 45 H 11.662571 9.220994 2.269550 10.095532 0.000000 46 H 8.469987 7.912883 4.787381 7.344772 4.295206 47 H 13.207961 11.094214 4.716705 11.239966 2.456076 48 H 10.513074 10.057233 6.343988 8.868963 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740789 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382850540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2465 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2893 1209. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000243 -0.000000833 -0.000000483 2 9 0.000000108 -0.000000827 -0.000000288 3 9 0.000000017 0.000000162 -0.000000182 4 8 0.000000047 0.000000398 0.000000262 5 7 -0.000000000 -0.000000394 0.000000851 6 7 0.000000020 0.000000077 -0.000000470 7 7 -0.000000128 0.000000091 0.000001230 8 7 -0.000000122 -0.000000426 0.000001661 9 7 -0.000000062 0.000001052 0.000000133 10 6 -0.000000156 0.000000026 -0.000000169 11 6 0.000000063 -0.000000224 -0.000000560 12 6 -0.000000026 -0.000000483 0.000000469 13 6 0.000000004 -0.000000034 0.000000131 14 6 0.000000072 0.000000361 -0.000000831 15 6 0.000000069 -0.000000405 -0.000000558 16 6 0.000000133 -0.000000313 -0.000000323 17 6 -0.000000011 0.000000453 0.000000079 18 6 0.000000167 -0.000000276 -0.000000311 19 6 0.000000130 -0.000000362 -0.000000157 20 6 0.000000092 0.000000581 -0.000000086 21 6 -0.000000252 -0.000000573 0.000000996 22 6 0.000000052 -0.000000811 -0.000000609 23 6 -0.000000137 0.000000068 -0.000000038 24 6 -0.000000022 0.000000017 -0.000000270 25 6 -0.000000306 -0.000000027 0.000001361 26 6 0.000000022 -0.000000224 -0.000000270 27 6 0.000000032 0.000000483 -0.000000154 28 6 0.000000126 0.000000098 -0.000000259 29 6 -0.000000100 0.000000765 -0.000000083 30 6 -0.000000043 0.000000541 -0.000000024 31 6 -0.000000124 0.000000783 0.000000101 32 1 0.000000119 -0.000000425 -0.000000677 33 1 0.000000012 -0.000000484 0.000000407 34 1 0.000000056 -0.000000770 0.000000230 35 1 0.000000058 0.000000594 -0.000000756 36 1 0.000000107 0.000000406 -0.000000899 37 1 0.000000168 0.000000197 -0.000001241 38 1 -0.000000178 0.000000423 0.000000496 39 1 -0.000000122 0.000000794 0.000000096 40 1 0.000000070 -0.000000660 -0.000000324 41 1 -0.000000089 0.000000884 0.000000033 42 1 0.000000021 -0.000001049 0.000000938 43 1 0.000000126 -0.000001059 -0.000000554 44 1 -0.000000256 0.000000283 0.000001783 45 1 0.000000121 -0.000000552 -0.000000482 46 1 -0.000000044 0.000000659 -0.000000081 47 1 0.000000026 -0.000000113 -0.000000256 48 1 -0.000000104 0.000001128 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000496 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 0.000000038 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 54 DE= -5.55D-11 DEPred=-1.02D-11 R= 5.43D+00 Trust test= 5.43D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00108 0.00232 0.00306 0.00359 0.00529 Eigenvalues --- 0.00610 0.00962 0.01300 0.01479 0.01503 Eigenvalues --- 0.01797 0.01924 0.02006 0.02050 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02166 0.02175 Eigenvalues --- 0.02190 0.02202 0.02205 0.02229 0.02240 Eigenvalues --- 0.02246 0.02264 0.02271 0.02285 0.02464 Eigenvalues --- 0.02505 0.02557 0.02877 0.03138 0.03889 Eigenvalues --- 0.04870 0.04903 0.05493 0.05611 0.05663 Eigenvalues --- 0.05714 0.05831 0.06220 0.06424 0.06521 Eigenvalues --- 0.06948 0.08211 0.08297 0.09308 0.12489 Eigenvalues --- 0.14506 0.15102 0.15317 0.15970 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16008 Eigenvalues --- 0.16035 0.16077 0.16230 0.16758 0.17726 Eigenvalues --- 0.17879 0.18800 0.19795 0.22039 0.22184 Eigenvalues --- 0.22716 0.22980 0.23266 0.24031 0.24119 Eigenvalues --- 0.24447 0.24633 0.24817 0.24934 0.25050 Eigenvalues --- 0.25134 0.25701 0.25831 0.26444 0.27168 Eigenvalues --- 0.27386 0.28298 0.28909 0.29824 0.30946 Eigenvalues --- 0.32080 0.32928 0.33784 0.34457 0.34480 Eigenvalues --- 0.34508 0.34544 0.34815 0.34961 0.35205 Eigenvalues --- 0.35394 0.35418 0.35472 0.35516 0.35581 Eigenvalues --- 0.35589 0.35672 0.35865 0.35916 0.36054 Eigenvalues --- 0.36304 0.41362 0.41925 0.42378 0.42579 Eigenvalues --- 0.43020 0.44422 0.44914 0.45569 0.46293 Eigenvalues --- 0.46637 0.46862 0.47444 0.47595 0.47630 Eigenvalues --- 0.48393 0.49345 0.49480 0.50441 0.52234 Eigenvalues --- 0.53235 0.53903 0.55541 0.56645 0.60916 Eigenvalues --- 0.63568 0.65963 1.26433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.65915984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38485 0.61515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 0.00000 2.55861 R4 2.53061 -0.00000 -0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 -0.00000 0.00000 -0.00000 2.65251 R6 1.84633 0.00000 -0.00000 0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 -0.00000 0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 0.00000 2.53874 R10 2.45141 0.00000 -0.00000 0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 -0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 -0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 -0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 -0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 -0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 -0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 -0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 -0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 -0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 -0.00000 0.00000 2.06134 R27 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 -0.00000 0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 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1.89204 A36 1.98156 0.00000 -0.00000 0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 -0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 -0.00000 0.00000 0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 -0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 -0.00000 0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 -0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 -0.00000 0.00000 2.20897 A48 2.04940 -0.00000 -0.00000 0.00000 -0.00000 2.04940 A49 2.11130 0.00000 -0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 0.00000 2.06799 A52 2.12223 0.00000 -0.00000 0.00000 -0.00000 2.12223 A53 2.09297 0.00000 -0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 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0.00000 -0.00000 0.00000 0.00469 D25 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D26 0.00813 0.00000 0.00000 -0.00000 0.00000 0.00813 D27 -3.14027 0.00000 0.00000 -0.00000 -0.00000 -3.14027 D28 -0.00811 -0.00000 -0.00000 0.00000 -0.00000 -0.00811 D29 3.13885 0.00000 0.00000 -0.00000 0.00000 3.13885 D30 -0.90413 -0.00000 -0.00000 0.00000 -0.00000 -0.90413 D31 1.26065 -0.00000 -0.00000 0.00000 -0.00000 1.26065 D32 -2.97321 -0.00000 -0.00000 0.00000 -0.00000 -2.97321 D33 -2.97437 -0.00000 -0.00000 0.00000 -0.00000 -2.97437 D34 -0.80959 0.00000 -0.00000 0.00000 -0.00000 -0.80959 D35 1.23973 -0.00000 -0.00000 0.00000 -0.00000 1.23973 D36 1.19204 -0.00000 -0.00000 0.00000 -0.00000 1.19204 D37 -2.92637 0.00000 -0.00000 0.00000 -0.00000 -2.92637 D38 -0.87704 -0.00000 -0.00000 0.00000 -0.00000 -0.87704 D39 1.16463 0.00000 0.00000 0.00000 0.00000 1.16463 D40 -0.91979 -0.00000 0.00000 0.00000 0.00000 -0.91978 D41 -3.01955 0.00000 0.00000 0.00000 0.00000 -3.01955 D42 -3.06798 0.00000 0.00000 0.00000 0.00000 -3.06798 D43 1.13079 -0.00000 0.00000 0.00000 0.00000 1.13079 D44 -0.96897 0.00000 0.00000 0.00000 0.00000 -0.96897 D45 -0.96339 0.00000 0.00000 0.00000 0.00000 -0.96338 D46 -3.04780 -0.00000 0.00000 0.00000 0.00000 -3.04780 D47 1.13562 -0.00000 0.00000 0.00000 0.00000 1.13562 D48 -3.08662 -0.00000 0.00000 0.00000 0.00000 -3.08662 D49 0.06278 -0.00000 0.00000 0.00000 0.00000 0.06278 D50 1.13724 -0.00000 0.00000 0.00000 0.00000 1.13724 D51 -1.99654 -0.00000 0.00000 0.00000 0.00000 -1.99654 D52 -0.97493 0.00000 0.00000 0.00000 0.00000 -0.97493 D53 2.17448 0.00000 0.00000 0.00000 0.00000 2.17448 D54 1.12486 -0.00000 -0.00000 0.00000 -0.00000 1.12486 D55 -0.97669 -0.00000 -0.00000 0.00000 -0.00000 -0.97669 D56 -3.06751 -0.00000 -0.00000 0.00000 -0.00000 -3.06751 D57 -1.06891 0.00000 -0.00000 0.00000 -0.00000 -1.06891 D58 3.11272 0.00000 -0.00000 0.00000 -0.00000 3.11272 D59 1.02190 0.00000 -0.00000 0.00000 -0.00000 1.02190 D60 -3.11860 -0.00000 -0.00000 0.00000 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0.00000 0.00296 D79 0.00223 -0.00000 -0.00000 0.00000 -0.00000 0.00223 D80 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D81 -0.00052 -0.00000 -0.00000 -0.00000 -0.00000 -0.00052 D82 -3.14138 -0.00000 0.00000 -0.00000 0.00000 -3.14138 D83 3.13193 0.00000 -0.00000 -0.00000 -0.00000 3.13193 D84 -0.00892 0.00000 0.00000 -0.00000 0.00000 -0.00892 D85 0.00210 0.00000 -0.00000 -0.00000 -0.00000 0.00210 D86 -3.13419 -0.00000 -0.00001 -0.00000 -0.00001 -3.13419 D87 3.13803 0.00000 0.00000 -0.00000 0.00000 3.13803 D88 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D89 -3.03674 -0.00000 -0.00003 -0.00000 -0.00003 -3.03677 D90 0.10568 -0.00000 -0.00003 -0.00000 -0.00004 0.10564 D91 0.11073 -0.00000 -0.00004 -0.00000 -0.00004 0.11070 D92 -3.03004 -0.00000 -0.00004 -0.00000 -0.00004 -3.03008 D93 3.14149 0.00000 -0.00000 0.00000 -0.00000 3.14149 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D98 -0.00266 0.00000 0.00000 -0.00000 0.00000 -0.00266 D99 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 -0.00000 -0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 -0.00001 -0.00000 -0.00001 0.01445 D103 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 -0.00000 -0.00000 -0.00000 -3.12796 D105 3.13657 0.00000 0.00000 -0.00000 0.00000 3.13657 D106 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00423 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D111 3.13070 -0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 -0.00000 0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 -0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.556777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735713 2.573461 2 9 0 -3.567713 -1.080802 1.756221 3 9 0 -7.015166 -1.102653 -1.407331 4 8 0 -0.869542 0.254837 -1.276630 5 7 0 -2.101413 2.039941 0.701057 6 7 0 1.542117 -1.029969 0.243576 7 7 0 -1.792108 2.733224 -0.416289 8 7 0 -3.458186 3.759792 0.705542 9 7 0 8.625537 0.996970 -1.659494 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890935 -1.577608 0.259574 12 6 0 -1.412764 0.801641 1.002531 13 6 0 -3.035296 -0.462273 -0.472183 14 6 0 -0.803685 -2.531194 -0.935097 15 6 0 0.471256 -1.400489 0.875063 16 6 0 -3.968250 -0.876544 0.479096 17 6 0 -3.517115 -0.278012 -1.770391 18 6 0 2.642940 -0.980768 1.068928 19 6 0 -5.306171 -1.098200 0.197459 20 6 0 -4.851312 -0.488159 -2.104647 21 6 0 -3.097133 2.664159 1.352003 22 6 0 2.394492 -1.330954 2.373639 23 6 0 -5.726275 -0.895028 -1.109084 24 6 0 3.935803 -0.567073 0.504065 25 6 0 -2.635850 3.752550 -0.368687 26 6 0 5.120705 -0.612701 1.253611 27 6 0 3.993197 -0.111779 -0.821305 28 6 0 6.326432 -0.211319 0.702661 29 6 0 5.194621 0.291278 -1.382635 30 6 0 6.371501 0.245302 -0.622805 31 6 0 7.614126 0.659709 -1.195123 32 1 0 -1.539168 -2.019392 1.023184 33 1 0 -0.350884 1.020549 1.141930 34 1 0 -1.825745 0.413258 1.933565 35 1 0 -0.142108 -2.116926 -1.697051 36 1 0 -1.792072 -2.691355 -1.373491 37 1 0 -0.407292 -3.498347 -0.614847 38 1 0 -1.043316 1.214372 -1.337376 39 1 0 -2.808360 0.031744 -2.530126 40 1 0 -5.993343 -1.417633 0.971685 41 1 0 -5.213282 -0.341962 -3.116034 42 1 0 -3.514932 2.294117 2.278049 43 1 0 3.077212 -1.367808 3.210360 44 1 0 -2.648512 4.514071 -1.136238 45 1 0 5.108006 -0.972532 2.277375 46 1 0 3.076942 -0.079004 -1.400285 47 1 0 7.237931 -0.251461 1.289559 48 1 0 5.229514 0.643789 -2.408120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741262 4.679046 0.000000 4 O 4.623871 4.273435 6.295122 0.000000 5 N 5.083529 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329263 8.715381 3.126955 4.786329 7 N 5.943734 4.734910 6.555643 2.780956 1.350842 8 N 7.164152 4.954521 6.384334 4.786940 2.190603 9 N 9.356668 12.831976 15.783016 9.531730 11.033017 10 C 3.868396 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680465 2.958961 6.389107 2.405964 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917140 14 C 3.915308 4.121491 6.391106 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027809 4.299473 16 C 5.225328 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249368 9.971246 4.400670 5.636391 19 C 6.528649 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965242 3.795994 6.095390 4.204368 1.343442 22 C 1.713746 5.999306 10.143447 5.147146 5.862903 23 C 7.489789 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624603 11.129421 5.190159 6.579006 25 C 7.083936 5.361426 6.620437 4.022213 2.088780 26 C 4.709848 8.715523 12.433826 6.560320 7.713677 27 C 4.973598 8.046739 11.068393 4.897750 6.640163 28 C 6.084225 9.987998 13.536794 7.477763 8.723346 29 C 6.292201 9.408163 12.289124 6.065199 7.786637 30 C 6.770533 10.305644 13.477215 7.270507 8.761485 31 C 8.196128 11.695014 14.736592 8.493715 9.994611 32 H 2.772039 2.352295 6.060888 3.302977 4.110726 33 H 3.292271 3.891147 7.444420 2.589355 2.073134 34 H 3.408383 2.301765 6.355287 3.353323 2.059409 35 H 4.377549 4.973270 6.953533 2.516182 5.183565 36 H 4.786383 3.942320 5.459472 3.088769 5.175385 37 H 3.819865 4.631928 7.073286 3.839013 5.939216 38 H 5.213672 4.605513 6.405973 0.977034 2.440562 39 H 6.462997 4.493011 4.499416 2.319491 3.869518 40 H 6.929775 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754751 5.470592 42 H 5.868731 3.415431 6.113240 4.877755 2.132966 43 H 2.449010 6.808225 11.101778 6.192166 6.687863 44 H 8.019491 6.365050 7.119603 4.617956 3.129902 45 H 4.442810 8.692033 12.671436 7.061761 7.970916 46 H 4.898034 7.424189 10.143893 3.962509 5.976699 47 H 6.786612 10.847467 14.530951 8.518966 9.634325 48 H 7.114955 9.884694 12.409022 6.215307 8.084474 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609533 10.634259 12.619149 0.000000 10 C 3.223550 2.977720 4.496188 10.363226 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387108 1.547111 13 C 4.667686 3.429263 4.403602 11.811609 1.535048 14 C 3.024191 5.381472 7.022434 10.093707 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517531 4.309030 4.669803 12.910735 2.578574 17 C 5.497029 3.725156 4.736832 12.209909 2.547212 18 C 1.376750 5.972375 7.734901 6.866381 4.435156 19 C 6.848783 5.234992 5.222384 14.210225 3.868332 20 C 6.832543 4.752536 5.280441 13.565738 3.843193 21 C 6.033061 2.198800 1.322379 12.217595 3.600858 22 C 2.313937 6.467523 7.934235 7.778901 4.814400 23 C 7.394418 5.396467 5.486752 14.486446 4.333887 24 C 2.451910 6.674427 8.569331 5.396371 5.539184 25 C 6.379871 1.324081 1.352869 11.665258 4.125836 26 C 3.741735 7.859438 9.644503 4.833329 6.831508 27 C 2.825746 6.459708 8.534836 4.836368 5.589063 28 C 4.875513 8.708219 10.559758 3.510786 7.926304 29 C 4.210825 7.464001 9.553122 3.513664 6.879904 30 C 5.069505 8.536797 10.523255 2.592375 7.953558 31 C 6.464841 9.663502 11.654146 1.162900 9.269888 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931742 2.727349 4.165239 9.403439 2.158223 34 H 4.035029 3.302301 3.920739 11.067072 2.193609 35 H 2.790004 5.280796 7.162726 9.304265 2.824952 36 H 4.061025 5.508384 6.979657 11.054959 2.766180 37 H 3.260365 6.386676 7.983231 10.143528 3.501704 38 H 3.771066 1.927693 4.060082 9.676660 1.934087 39 H 5.267571 3.577579 4.978972 11.507548 2.704053 40 H 7.580474 6.066833 5.770926 15.048756 4.731673 41 H 7.575998 5.333838 5.874453 13.979527 4.713006 42 H 6.384541 3.228064 2.150396 12.828789 4.008292 43 H 3.357448 7.326754 8.676279 7.751875 5.834318 44 H 7.085311 2.103133 2.148642 11.821505 4.961084 45 H 4.105509 8.282513 9.911871 5.634793 7.129405 46 H 2.441783 5.708286 7.866306 5.657898 4.799459 47 H 5.843155 9.662291 11.438450 3.490120 8.908819 48 H 4.840440 7.591858 9.740662 3.495447 7.202466 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163788 3.101741 1.395333 3.840870 4.487820 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858861 5.824877 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093524 2.798980 5.190299 6.527000 24 C 4.937444 5.543376 7.039905 5.328387 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144496 26 C 6.169195 6.689516 8.337946 6.600716 4.730886 27 C 5.212648 5.777987 7.045881 5.373695 4.116127 28 C 7.358903 7.810965 9.438495 7.674806 5.977201 29 C 6.574464 7.043226 8.314343 6.644270 5.501768 30 C 7.539533 7.971575 9.434573 7.699984 6.305959 31 C 8.913910 9.291640 10.732738 9.006055 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570711 34 H 2.763995 1.090055 2.831465 4.235992 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154345 5.089974 3.427464 5.639892 6.465344 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923202 6.399906 5.613215 43 H 4.949479 5.453522 7.193321 5.796520 3.499383 44 H 6.491989 4.459096 5.035332 7.285575 6.982858 45 H 6.358060 6.877017 8.610099 6.906338 4.863032 46 H 4.554667 5.167836 6.194168 4.613990 3.703124 47 H 8.300481 8.719285 10.425323 8.649501 6.876042 48 H 7.036412 7.468421 8.560275 6.974941 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749318 4.310696 6.805444 4.513111 4.996268 22 C 6.654342 7.295805 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797608 1.470274 9.262299 9.166515 25 C 4.891067 4.357388 7.234408 5.566050 5.089739 26 C 9.125710 9.157977 2.511752 10.491468 10.523048 27 C 8.103120 7.571868 2.480184 9.406867 8.945053 28 C 10.318575 10.149673 3.780783 11.677297 11.528209 29 C 9.422742 8.738924 3.760231 10.709528 10.101961 30 C 10.458641 9.968728 4.274034 11.783287 11.343957 31 C 11.803157 11.185472 5.703488 13.113490 12.551175 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138073 4.493651 3.601886 5.471380 5.750681 34 H 2.892991 4.130119 4.760258 4.172761 5.125795 35 H 4.573131 3.844172 4.086317 5.594150 4.999562 36 H 3.385464 2.992914 5.344236 4.165924 3.840262 37 H 4.555325 4.623510 4.298514 5.515393 5.570462 38 H 4.028243 2.921368 4.919088 5.086811 4.241244 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673530 4.796427 7.078576 4.364081 5.360504 43 H 7.572297 8.335508 2.219037 8.912428 9.585644 44 H 5.780116 4.911281 7.940748 6.351338 5.550897 45 H 9.253186 9.552983 2.745353 10.620590 10.891500 46 H 7.335044 6.607433 2.664310 8.594658 7.969991 47 H 11.252825 11.181906 4.657736 12.619990 12.558920 48 H 9.759421 8.818159 4.628111 10.992008 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867503 0.000000 23 C 5.063314 8.846821 0.000000 24 C 7.786016 2.540563 9.801304 0.000000 25 C 2.087619 7.659419 5.630177 7.912488 0.000000 26 C 8.847618 3.033576 11.104910 1.402817 9.047177 27 C 7.918452 3.774905 9.755226 1.402566 7.686492 28 C 9.873885 4.416549 12.207278 2.425100 9.858121 29 C 9.047762 4.958019 10.988545 2.425083 8.621181 30 C 9.970244 5.223012 12.161127 2.803999 9.669423 31 C 11.190922 6.628980 13.430969 4.233473 10.738281 32 H 4.946819 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818868 6.134439 4.615528 3.868703 34 H 2.649753 4.587629 5.116978 6.016640 4.136121 35 H 6.394347 4.860309 5.746448 4.886339 6.514142 36 H 6.149230 5.780916 4.332973 6.391114 6.576131 37 H 7.005728 4.634505 5.942484 5.357874 7.589636 38 H 3.681414 5.662936 5.141186 5.599650 3.149106 39 H 4.699354 7.278291 3.375277 7.419477 4.306504 40 H 5.019332 8.504632 2.161953 9.976476 6.308735 41 H 5.786036 9.433602 2.144037 9.841827 5.563821 42 H 1.081225 6.933366 5.151054 8.175995 3.147224 43 H 7.604787 1.080540 9.817459 2.949981 8.465620 44 H 3.132855 8.480297 6.223481 8.477135 1.081300 45 H 9.022535 2.738776 11.351465 2.164044 9.449621 46 H 7.295152 4.034305 8.845752 2.145321 6.955645 47 H 10.738635 5.079315 13.199936 3.408909 10.783016 48 H 9.357001 5.899337 11.139334 3.408914 8.699864 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810711 6.135812 8.077100 7.514724 8.391472 33 H 5.711240 4.899745 6.804190 6.136602 6.993265 34 H 7.054651 6.459494 8.268206 7.765153 8.588252 35 H 6.218223 4.678492 7.157651 5.863359 7.011506 36 H 7.681729 6.358338 8.739056 7.596714 8.708123 37 H 6.509750 5.556597 7.608116 6.806776 7.743837 38 H 6.931563 5.233686 7.778660 6.306030 7.511939 39 H 8.809203 7.014403 9.693009 8.088993 9.378344 40 H 11.146724 10.229910 12.381617 11.560006 12.577643 41 H 11.223119 9.490944 12.155843 10.570247 11.864580 42 H 9.169149 8.471502 10.276747 9.657551 10.504959 43 H 2.928296 4.320991 4.264206 5.322743 5.305433 44 H 9.610198 8.099998 10.308273 8.911084 9.992329 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308634 3.266092 0.000000 34 H 9.947894 2.613179 1.780647 0.000000 35 H 8.253533 3.059570 4.236408 4.734748 0.000000 36 H 9.986892 2.501909 4.709841 4.536120 1.776806 37 H 9.053690 2.480242 4.848698 4.879249 1.774771 38 H 8.676358 4.034271 2.581471 3.457316 3.469739 39 H 10.526386 4.294650 4.527795 4.586461 3.524159 40 H 13.934620 4.494935 6.149070 4.652553 6.469012 41 H 13.009060 5.783253 6.605272 6.127334 5.557051 42 H 11.772432 4.907615 3.594989 2.551402 6.828958 43 H 6.640986 5.149686 4.662026 5.370418 5.916746 44 H 10.962724 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844986 5.921240 7.079232 6.683517 46 H 4.601502 5.562983 4.407025 5.949220 3.821450 47 H 2.673087 8.957344 7.696097 9.110808 8.177088 48 H 2.675442 8.042477 6.624624 8.287343 6.081241 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679206 2.436523 0.000000 40 H 4.977238 6.168502 6.063166 4.950504 0.000000 41 H 4.501198 6.270267 4.793164 2.503316 4.298257 42 H 6.415366 7.181846 4.510658 5.360608 4.650397 43 H 6.817139 5.595818 6.657951 8.339777 9.342865 44 H 7.260024 8.336292 3.674931 4.696779 7.128558 45 H 7.993388 6.720358 7.462422 9.316088 11.186729 46 H 5.525613 4.944564 4.318948 5.993796 9.470388 47 H 9.725527 8.521647 8.810704 10.751659 13.286370 48 H 7.841958 7.221268 6.389089 8.062066 11.900633 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598373 0.000000 44 H 5.837696 4.163681 9.288344 0.000000 45 H 11.662567 9.220958 2.269544 10.095501 0.000000 46 H 8.469992 7.912942 4.787385 7.344854 4.295206 47 H 13.207958 11.094195 4.716704 11.239953 2.456075 48 H 10.513079 10.057291 6.343993 8.869051 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381269501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 3501 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3133 1895. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000134 -0.000000917 -0.000000608 2 9 0.000000108 -0.000000836 -0.000000231 3 9 0.000000036 0.000000167 -0.000000165 4 8 -0.000000052 0.000000441 0.000000168 5 7 0.000000005 -0.000000344 0.000000710 6 7 0.000000021 -0.000000027 -0.000000313 7 7 -0.000000245 0.000000082 0.000001197 8 7 -0.000000219 -0.000000313 0.000001492 9 7 -0.000000131 0.000001034 0.000000168 10 6 0.000000022 0.000000000 -0.000000005 11 6 0.000000123 -0.000000154 -0.000000506 12 6 -0.000000017 -0.000000410 0.000000375 13 6 0.000000053 0.000000011 -0.000000029 14 6 0.000000096 0.000000311 -0.000000862 15 6 0.000000123 -0.000000291 -0.000000559 16 6 0.000000046 -0.000000383 -0.000000155 17 6 -0.000000088 0.000000474 -0.000000032 18 6 0.000000122 -0.000000253 -0.000000424 19 6 -0.000000003 -0.000000345 -0.000000268 20 6 -0.000000045 0.000000524 0.000000007 21 6 -0.000000083 -0.000000731 0.000001128 22 6 0.000000140 -0.000000746 -0.000000586 23 6 0.000000023 0.000000119 -0.000000120 24 6 0.000000005 -0.000000002 -0.000000283 25 6 -0.000000106 -0.000000107 0.000001439 26 6 -0.000000030 -0.000000232 -0.000000355 27 6 -0.000000060 0.000000479 -0.000000046 28 6 0.000000008 -0.000000016 -0.000000073 29 6 -0.000000245 0.000000775 -0.000000082 30 6 -0.000000116 0.000000519 -0.000000009 31 6 0.000000231 0.000000916 -0.000000078 32 1 0.000000117 -0.000000461 -0.000000656 33 1 -0.000000042 -0.000000458 0.000000416 34 1 0.000000024 -0.000000812 0.000000258 35 1 0.000000050 0.000000609 -0.000000740 36 1 0.000000081 0.000000406 -0.000000912 37 1 0.000000154 0.000000199 -0.000001246 38 1 -0.000000109 0.000000414 0.000000513 39 1 -0.000000081 0.000000786 0.000000130 40 1 0.000000100 -0.000000660 -0.000000306 41 1 -0.000000066 0.000000879 0.000000076 42 1 -0.000000086 -0.000001039 0.000001047 43 1 0.000000162 -0.000001035 -0.000000543 44 1 -0.000000279 0.000000292 0.000001786 45 1 0.000000128 -0.000000608 -0.000000475 46 1 -0.000000020 0.000000692 -0.000000074 47 1 0.000000098 -0.000000135 -0.000000259 48 1 -0.000000087 0.000001188 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000042 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 55 DE= 5.91D-11 DEPred=-1.56D-11 R=-3.80D+00 Trust test=-3.80D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00121 0.00277 0.00300 0.00369 0.00523 Eigenvalues --- 0.00564 0.00960 0.01273 0.01480 0.01496 Eigenvalues --- 0.01799 0.01922 0.02002 0.02049 0.02063 Eigenvalues --- 0.02126 0.02135 0.02163 0.02168 0.02175 Eigenvalues --- 0.02189 0.02202 0.02208 0.02226 0.02236 Eigenvalues --- 0.02245 0.02263 0.02270 0.02285 0.02464 Eigenvalues --- 0.02506 0.02557 0.02875 0.03139 0.03885 Eigenvalues --- 0.04857 0.04904 0.05478 0.05607 0.05642 Eigenvalues --- 0.05700 0.05838 0.06228 0.06400 0.06515 Eigenvalues --- 0.06950 0.08200 0.08290 0.09307 0.12463 Eigenvalues --- 0.14465 0.15063 0.15312 0.15968 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16075 0.16220 0.16734 0.17725 Eigenvalues --- 0.17876 0.18803 0.20019 0.22036 0.22161 Eigenvalues --- 0.22709 0.22956 0.23228 0.24003 0.24116 Eigenvalues --- 0.24423 0.24637 0.24806 0.24930 0.25052 Eigenvalues --- 0.25129 0.25702 0.25827 0.26435 0.27108 Eigenvalues --- 0.27358 0.28284 0.28925 0.29815 0.30931 Eigenvalues --- 0.32079 0.32938 0.33780 0.34453 0.34479 Eigenvalues --- 0.34495 0.34540 0.34816 0.34956 0.35208 Eigenvalues --- 0.35396 0.35419 0.35478 0.35516 0.35571 Eigenvalues --- 0.35588 0.35665 0.35858 0.35917 0.36053 Eigenvalues --- 0.36302 0.41377 0.41999 0.42362 0.42473 Eigenvalues --- 0.43017 0.44401 0.44846 0.45556 0.46320 Eigenvalues --- 0.46594 0.46688 0.47401 0.47581 0.47620 Eigenvalues --- 0.48363 0.49333 0.49506 0.50450 0.52107 Eigenvalues --- 0.53246 0.53806 0.55496 0.56645 0.60816 Eigenvalues --- 0.63473 0.66039 1.26376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.88636468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44802 0.55198 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 -0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 0.00000 3.23851 R3 2.55861 0.00000 -0.00000 0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 -0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 -0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 0.00000 2.49893 R14 2.55655 0.00000 -0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 -0.00000 0.00000 -0.00000 2.19756 R16 2.95270 0.00000 -0.00000 0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 0.00000 2.89330 R20 2.84450 -0.00000 -0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 -0.00000 0.00000 2.06878 R22 2.06572 -0.00000 -0.00000 0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 -0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 -0.00000 0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R28 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 -0.00000 0.00000 -0.00000 2.62177 R35 2.04725 0.00000 -0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 -0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 -0.00000 0.00000 2.04192 R40 2.65094 -0.00000 -0.00000 0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 -0.00000 0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 -0.00000 0.00000 2.04336 R43 2.61741 0.00000 -0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 -0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 -0.00000 -0.00000 0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 -0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 -0.00000 0.00000 2.27665 A6 1.95890 0.00000 -0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 -0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 0.00000 -0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 -0.00000 0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 -0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 -0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 -0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 -0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 0.00000 -0.00000 0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 -0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 -0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 0.00000 2.02876 A30 1.92098 0.00000 -0.00000 0.00000 -0.00000 1.92098 A31 1.93123 0.00000 -0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 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3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 -0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 -0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 -0.00000 0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 -0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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=-1.016162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735710 2.573464 2 9 0 -3.567714 -1.080798 1.756223 3 9 0 -7.015166 -1.102656 -1.407330 4 8 0 -0.869541 0.254834 -1.276631 5 7 0 -2.101413 2.039943 0.701052 6 7 0 1.542116 -1.029968 0.243578 7 7 0 -1.792106 2.733223 -0.416295 8 7 0 -3.458185 3.759794 0.705531 9 7 0 8.625535 0.996975 -1.659493 10 6 0 -1.554068 -0.222829 -0.148142 11 6 0 -0.890935 -1.577608 0.259578 12 6 0 -1.412764 0.801643 1.002529 13 6 0 -3.035295 -0.462274 -0.472182 14 6 0 -0.803686 -2.531197 -0.935091 15 6 0 0.471256 -1.400488 0.875066 16 6 0 -3.968250 -0.876543 0.479097 17 6 0 -3.517115 -0.278016 -1.770391 18 6 0 2.642941 -0.980767 1.068929 19 6 0 -5.306171 -1.098200 0.197461 20 6 0 -4.851312 -0.488164 -2.104647 21 6 0 -3.097133 2.664161 1.351996 22 6 0 2.394493 -1.330952 2.373641 23 6 0 -5.726275 -0.895030 -1.109083 24 6 0 3.935803 -0.567073 0.504066 25 6 0 -2.635849 3.752548 -0.368696 26 6 0 5.120709 -0.612724 1.253604 27 6 0 3.993192 -0.111756 -0.821297 28 6 0 6.326436 -0.211341 0.702654 29 6 0 5.194616 0.291304 -1.382626 30 6 0 6.371500 0.245304 -0.622804 31 6 0 7.614125 0.659713 -1.195122 32 1 0 -1.539169 -2.019389 1.023189 33 1 0 -0.350884 1.020551 1.141929 34 1 0 -1.825746 0.413262 1.933564 35 1 0 -0.142108 -2.116931 -1.697046 36 1 0 -1.792072 -2.691359 -1.373485 37 1 0 -0.407293 -3.498349 -0.614839 38 1 0 -1.043315 1.214369 -1.337379 39 1 0 -2.808360 0.031738 -2.530127 40 1 0 -5.993343 -1.417630 0.971687 41 1 0 -5.213281 -0.341969 -3.116035 42 1 0 -3.514934 2.294122 2.278042 43 1 0 3.077213 -1.367805 3.210362 44 1 0 -2.648509 4.514068 -1.136249 45 1 0 5.108013 -0.972576 2.277361 46 1 0 3.076934 -0.078964 -1.400270 47 1 0 7.237938 -0.251502 1.289545 48 1 0 5.229505 0.643833 -2.408105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434420 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623871 4.273435 6.295122 0.000000 5 N 5.083531 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329263 8.715381 3.126954 4.786328 7 N 5.943736 4.734911 6.555645 2.780956 1.350842 8 N 7.164154 4.954521 6.384334 4.786940 2.190603 9 N 9.356668 12.831975 15.783015 9.531728 11.033013 10 C 3.868397 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680467 2.958961 6.389107 2.405964 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917140 14 C 3.915307 4.121490 6.391105 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027808 4.299473 16 C 5.225329 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249368 9.971246 4.400669 5.636392 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965245 3.795994 6.095390 4.204367 1.343442 22 C 1.713746 5.999307 10.143448 5.147146 5.862905 23 C 7.489790 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624603 11.129420 5.190158 6.579005 25 C 7.083938 5.361426 6.620437 4.022213 2.088780 26 C 4.709848 8.715527 12.433827 6.560323 7.713689 27 C 4.973597 8.046735 11.068390 4.897744 6.640148 28 C 6.084224 9.988001 13.536795 7.477766 8.723355 29 C 6.292200 9.408159 12.289121 6.065193 7.786622 30 C 6.770532 10.305643 13.477214 7.270506 8.761482 31 C 8.196128 11.695013 14.736591 8.493713 9.994608 32 H 2.772039 2.352294 6.060888 3.302977 4.110726 33 H 3.292272 3.891146 7.444420 2.589355 2.073134 34 H 3.408386 2.301764 6.355286 3.353323 2.059409 35 H 4.377549 4.973270 6.953532 2.516182 5.183565 36 H 4.786383 3.942319 5.459471 3.088769 5.175385 37 H 3.819863 4.631927 7.073286 3.839013 5.939216 38 H 5.213673 4.605513 6.405974 0.977034 2.440562 39 H 6.462998 4.493011 4.499416 2.319491 3.869518 40 H 6.929776 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470592 42 H 5.868734 3.415430 6.113239 4.877755 2.132966 43 H 2.449011 6.808226 11.101779 6.192166 6.687865 44 H 8.019493 6.365050 7.119604 4.617956 3.129902 45 H 4.442810 8.692039 12.671438 7.061767 7.970938 46 H 4.898033 7.424181 10.143889 3.962496 5.976671 47 H 6.786612 10.847471 14.530952 8.518970 9.634341 48 H 7.114954 9.884687 12.409018 6.215297 8.084450 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609534 10.634253 12.619144 0.000000 10 C 3.223550 2.977720 4.496188 10.363225 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387106 1.547111 13 C 4.667685 3.429264 4.403601 11.811608 1.535048 14 C 3.024192 5.381472 7.022433 10.093709 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517531 4.309031 4.669803 12.910734 2.578574 17 C 5.497028 3.725157 4.736831 12.209908 2.547212 18 C 1.376749 5.972374 7.734902 6.866381 4.435156 19 C 6.848782 5.234993 5.222384 14.210224 3.868332 20 C 6.832542 4.752537 5.280441 13.565737 3.843193 21 C 6.033060 2.198800 1.322379 12.217591 3.600858 22 C 2.313937 6.467525 7.934237 7.778901 4.814401 23 C 7.394417 5.396468 5.486752 14.486445 4.333887 24 C 2.451910 6.674426 8.569331 5.396371 5.539184 25 C 6.379869 1.324081 1.352869 11.665252 4.125836 26 C 3.741734 7.859449 9.644518 4.833329 6.831512 27 C 2.825747 6.459691 8.534818 4.836369 5.589058 28 C 4.875512 8.708228 10.559770 3.510786 7.926306 29 C 4.210826 7.463983 9.553104 3.513664 6.879899 30 C 5.069505 8.536793 10.523251 2.592375 7.953557 31 C 6.464841 9.663498 11.654142 1.162900 9.269887 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931741 2.727349 4.165239 9.403436 2.158223 34 H 4.035029 3.302301 3.920739 11.067071 2.193609 35 H 2.790004 5.280796 7.162725 9.304267 2.824952 36 H 4.061025 5.508385 6.979657 11.054961 2.766180 37 H 3.260366 6.386676 7.983230 10.143531 3.501704 38 H 3.771065 1.927693 4.060082 9.676657 1.934087 39 H 5.267570 3.577580 4.978971 11.507547 2.704053 40 H 7.580473 6.066834 5.770926 15.048755 4.731673 41 H 7.575997 5.333839 5.874452 13.979525 4.713006 42 H 6.384541 3.228064 2.150396 12.828786 4.008292 43 H 3.357448 7.326755 8.676282 7.751873 5.834319 44 H 7.085309 2.103133 2.148642 11.821498 4.961084 45 H 4.105507 8.282534 9.911898 5.634794 7.129412 46 H 2.441785 5.708253 7.866273 5.657898 4.799448 47 H 5.843154 9.662307 11.438471 3.490120 8.908823 48 H 4.840441 7.591830 9.740632 3.495447 7.202458 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487819 17 C 3.564623 3.644591 1.396942 3.624534 4.915840 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858861 5.824877 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904416 2.535390 3.620228 6.122288 5.429755 22 C 3.914605 4.574179 6.191600 4.755696 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543376 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234973 6.569861 6.144496 26 C 6.169193 6.689525 8.337948 6.600710 4.730885 27 C 5.212649 5.777975 7.045877 5.373702 4.116128 28 C 7.358903 7.810972 9.438497 7.674801 5.977201 29 C 6.574465 7.043215 8.314339 6.644277 5.501769 30 C 7.539533 7.971573 9.434572 7.699985 6.305959 31 C 8.913910 9.291638 10.732737 9.006056 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570711 34 H 2.763995 1.090055 2.831465 4.235992 3.112286 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154344 5.089974 3.427464 5.639892 6.465344 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923201 6.399905 5.613216 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358057 6.877033 8.610103 6.906326 4.863030 46 H 4.554669 5.167814 6.194160 4.614006 3.703125 47 H 8.300480 8.719297 10.425327 8.649493 6.876042 48 H 7.036413 7.468405 8.560268 6.974953 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749318 4.310695 6.805445 4.513110 4.996267 22 C 6.654343 7.295805 1.373546 8.005633 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797608 1.470274 9.262299 9.166515 25 C 4.891067 4.357388 7.234408 5.566050 5.089739 26 C 9.125713 9.157978 2.511752 10.491470 10.523049 27 C 8.103116 7.571864 2.480184 9.406864 8.945050 28 C 10.318577 10.149674 3.780782 11.677298 11.528210 29 C 9.422738 8.738920 3.760231 10.709525 10.101957 30 C 10.458640 9.968727 4.274034 11.783286 11.343956 31 C 11.803156 11.185471 5.703488 13.113489 12.551174 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138073 4.493651 3.601886 5.471380 5.750681 34 H 2.892991 4.130119 4.760259 4.172761 5.125795 35 H 4.573130 3.844171 4.086317 5.594150 4.999561 36 H 3.385464 2.992913 5.344235 4.165923 3.840262 37 H 4.555324 4.623509 4.298514 5.515393 5.570462 38 H 4.028243 2.921369 4.919088 5.086811 4.241245 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673528 4.796426 7.078578 4.364080 5.360502 43 H 7.572298 8.335508 2.219036 8.912429 9.585645 44 H 5.780117 4.911281 7.940748 6.351339 5.550897 45 H 9.253190 9.552986 2.745352 10.620593 10.891502 46 H 7.335037 6.607427 2.664310 8.594652 7.969986 47 H 11.252829 11.181908 4.657736 12.619993 12.558922 48 H 9.759415 8.818154 4.628111 10.992003 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063314 8.846822 0.000000 24 C 7.786016 2.540563 9.801303 0.000000 25 C 2.087619 7.659421 5.630177 7.912487 0.000000 26 C 8.847632 3.033577 11.104911 1.402816 9.047190 27 C 7.918436 3.774904 9.755223 1.402566 7.686473 28 C 9.873896 4.416549 12.207279 2.425100 9.858132 29 C 9.047746 4.958018 10.988542 2.425083 8.621162 30 C 9.970241 5.223011 12.161126 2.803999 9.669419 31 C 11.190919 6.628980 13.430968 4.233473 10.738276 32 H 4.946819 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818870 6.134439 4.615528 3.868703 34 H 2.649754 4.587632 5.116978 6.016641 4.136121 35 H 6.394347 4.860308 5.746447 4.886339 6.514141 36 H 6.149230 5.780915 4.332973 6.391114 6.576131 37 H 7.005728 4.634504 5.942484 5.357873 7.589635 38 H 3.681413 5.662936 5.141186 5.599649 3.149105 39 H 4.699353 7.278292 3.375277 7.419476 4.306503 40 H 5.019332 8.504633 2.161953 9.976475 6.308736 41 H 5.786035 9.433602 2.144037 9.841826 5.563821 42 H 1.081225 6.933370 5.151052 8.175995 3.147224 43 H 7.604790 1.080540 9.817460 2.949981 8.465621 44 H 3.132855 8.480298 6.223482 8.477134 1.081300 45 H 9.022560 2.738777 11.351468 2.164044 9.449646 46 H 7.295122 4.034303 8.845747 2.145321 6.955610 47 H 10.738654 5.079315 13.199938 3.408909 10.783035 48 H 9.356976 5.899336 11.139330 3.408914 8.699833 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711250 4.899731 6.804199 6.136590 6.993263 34 H 7.054660 6.459484 8.268213 7.765144 8.588251 35 H 6.218217 4.678501 7.157646 5.863367 7.011508 36 H 7.681723 6.358345 8.739052 7.596721 8.708124 37 H 6.509740 5.556610 7.608109 6.806787 7.743839 38 H 6.931569 5.233675 7.778664 6.306019 7.511936 39 H 8.809204 7.014399 9.693010 8.088989 9.378342 40 H 11.146726 10.229906 12.381619 11.560003 12.577643 41 H 11.223119 9.490941 12.155843 10.570244 11.864579 42 H 9.169163 8.471487 10.276758 9.657537 10.504957 43 H 2.928297 4.320989 4.264207 5.322741 5.305432 44 H 9.610211 8.099978 10.308283 8.911064 9.992324 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308632 3.266092 0.000000 34 H 9.947893 2.613179 1.780647 0.000000 35 H 8.253534 3.059570 4.236408 4.734748 0.000000 36 H 9.986893 2.501909 4.709841 4.536119 1.776806 37 H 9.053693 2.480242 4.848698 4.879249 1.774771 38 H 8.676356 4.034271 2.581471 3.457316 3.469739 39 H 10.526384 4.294650 4.527795 4.586461 3.524159 40 H 13.934619 4.494935 6.149070 4.652553 6.469011 41 H 13.009059 5.783253 6.605272 6.127334 5.557050 42 H 11.772430 4.907615 3.594989 2.551402 6.828957 43 H 6.640985 5.149686 4.662028 5.370420 5.916745 44 H 10.962718 6.969927 4.761706 5.188189 7.111025 45 H 4.582913 6.844983 5.921260 7.079249 6.683505 46 H 4.601503 5.562986 4.406999 5.949202 3.821468 47 H 2.673087 8.957342 7.696111 9.110820 8.177080 48 H 2.675442 8.042479 6.624605 8.287329 6.081254 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128245 4.679206 2.436523 0.000000 40 H 4.977237 6.168502 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793164 2.503316 4.298257 42 H 6.415365 7.181846 4.510657 5.360607 4.650396 43 H 6.817139 5.595817 6.657951 8.339778 9.342866 44 H 7.260024 8.336292 3.674931 4.696778 7.128559 45 H 7.993377 6.720339 7.462434 9.316091 11.186732 46 H 5.525627 4.944587 4.318926 5.993790 9.470382 47 H 9.725519 8.521635 8.810713 10.751661 13.286373 48 H 7.841970 7.221286 6.389072 8.062060 11.900628 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478927 7.598376 0.000000 44 H 5.837697 4.163681 9.288345 0.000000 45 H 11.662568 9.220983 2.269548 10.095526 0.000000 46 H 8.469988 7.912916 4.787383 7.344818 4.295206 47 H 13.207959 11.094214 4.716705 11.239972 2.456076 48 H 10.513075 10.057268 6.343991 8.869016 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381912962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1343. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1343. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000199 -0.000000957 -0.000000622 2 9 0.000000080 -0.000000831 -0.000000278 3 9 -0.000000021 0.000000157 -0.000000182 4 8 -0.000000045 0.000000404 0.000000167 5 7 -0.000000106 -0.000000406 0.000000974 6 7 0.000000056 -0.000000029 -0.000000408 7 7 -0.000000144 0.000000002 0.000000996 8 7 -0.000000134 -0.000000576 0.000001474 9 7 -0.000000125 0.000001036 0.000000168 10 6 -0.000000042 -0.000000046 -0.000000019 11 6 0.000000052 -0.000000126 -0.000000526 12 6 -0.000000009 -0.000000465 0.000000364 13 6 -0.000000027 0.000000007 -0.000000029 14 6 0.000000084 0.000000296 -0.000000856 15 6 0.000000074 -0.000000285 -0.000000495 16 6 0.000000095 -0.000000365 -0.000000198 17 6 -0.000000006 0.000000467 0.000000079 18 6 0.000000095 -0.000000287 -0.000000344 19 6 0.000000070 -0.000000345 -0.000000201 20 6 -0.000000023 0.000000539 -0.000000036 21 6 -0.000000120 -0.000000552 0.000001070 22 6 0.000000097 -0.000000736 -0.000000527 23 6 0.000000011 0.000000110 -0.000000086 24 6 0.000000045 -0.000000000 -0.000000279 25 6 -0.000000259 0.000000159 0.000001594 26 6 0.000000091 -0.000000201 -0.000000351 27 6 0.000000003 0.000000515 -0.000000142 28 6 0.000000014 0.000000069 -0.000000273 29 6 -0.000000015 0.000000761 0.000000017 30 6 -0.000000043 0.000000535 -0.000000043 31 6 -0.000000089 0.000000811 0.000000064 32 1 0.000000140 -0.000000454 -0.000000666 33 1 -0.000000003 -0.000000431 0.000000419 34 1 0.000000031 -0.000000799 0.000000240 35 1 0.000000063 0.000000619 -0.000000751 36 1 0.000000094 0.000000411 -0.000000904 37 1 0.000000158 0.000000198 -0.000001245 38 1 -0.000000115 0.000000453 0.000000508 39 1 -0.000000081 0.000000794 0.000000115 40 1 0.000000093 -0.000000662 -0.000000316 41 1 -0.000000085 0.000000884 0.000000049 42 1 -0.000000031 -0.000001020 0.000000956 43 1 0.000000151 -0.000001027 -0.000000562 44 1 -0.000000254 0.000000264 0.000001776 45 1 0.000000107 -0.000000575 -0.000000454 46 1 -0.000000053 0.000000656 -0.000000094 47 1 0.000000032 -0.000000108 -0.000000262 48 1 -0.000000108 0.000001135 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001776 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000019 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 56 DE= -7.28D-12 DEPred=-1.02D-11 R= 7.16D-01 Trust test= 7.16D-01 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00110 0.00244 0.00307 0.00359 0.00529 Eigenvalues --- 0.00608 0.00961 0.01294 0.01481 0.01502 Eigenvalues --- 0.01799 0.01926 0.02008 0.02051 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02167 0.02175 Eigenvalues --- 0.02190 0.02202 0.02206 0.02229 0.02240 Eigenvalues --- 0.02246 0.02263 0.02271 0.02286 0.02461 Eigenvalues --- 0.02506 0.02559 0.02878 0.03134 0.03889 Eigenvalues --- 0.04866 0.04906 0.05487 0.05612 0.05653 Eigenvalues --- 0.05708 0.05834 0.06224 0.06410 0.06514 Eigenvalues --- 0.06946 0.08207 0.08298 0.09312 0.12497 Eigenvalues --- 0.14486 0.15108 0.15272 0.15971 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16008 Eigenvalues --- 0.16034 0.16075 0.16231 0.16755 0.17713 Eigenvalues --- 0.17885 0.18802 0.19869 0.22035 0.22157 Eigenvalues --- 0.22713 0.22932 0.23269 0.24041 0.24115 Eigenvalues --- 0.24454 0.24635 0.24812 0.24932 0.25048 Eigenvalues --- 0.25116 0.25703 0.25833 0.26438 0.27172 Eigenvalues --- 0.27365 0.28291 0.28914 0.29821 0.30943 Eigenvalues --- 0.32084 0.32932 0.33730 0.34457 0.34480 Eigenvalues --- 0.34515 0.34539 0.34814 0.34970 0.35211 Eigenvalues --- 0.35395 0.35419 0.35474 0.35516 0.35585 Eigenvalues --- 0.35593 0.35671 0.35864 0.35917 0.36051 Eigenvalues --- 0.36279 0.41369 0.41939 0.42385 0.42470 Eigenvalues --- 0.43021 0.44391 0.44911 0.45572 0.46309 Eigenvalues --- 0.46639 0.46908 0.47446 0.47596 0.47629 Eigenvalues --- 0.48386 0.49327 0.49567 0.50448 0.52284 Eigenvalues --- 0.53234 0.53897 0.55571 0.56664 0.60890 Eigenvalues --- 0.63545 0.65969 1.26468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-5.76396588D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73187 0.26813 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 -0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 -0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 -0.00000 0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 -0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 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0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 -0.00000 0.00000 -0.00000 2.04725 R36 2.62001 0.00000 -0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 -0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 -0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 -0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 -0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 -0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 -0.00000 0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 -0.00000 0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 -0.00000 0.00000 -0.00000 2.64865 R50 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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 0.000004 0.000004 YES Predicted change in Energy=-1.213245D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735715 2.573462 2 9 0 -3.567713 -1.080798 1.756223 3 9 0 -7.015167 -1.102654 -1.407329 4 8 0 -0.869542 0.254833 -1.276632 5 7 0 -2.101411 2.039942 0.701052 6 7 0 1.542116 -1.029969 0.243578 7 7 0 -1.792105 2.733223 -0.416296 8 7 0 -3.458182 3.759794 0.705533 9 7 0 8.625534 0.996979 -1.659491 10 6 0 -1.554068 -0.222830 -0.148143 11 6 0 -0.890935 -1.577609 0.259576 12 6 0 -1.412763 0.801642 1.002528 13 6 0 -3.035296 -0.462274 -0.472182 14 6 0 -0.803687 -2.531197 -0.935093 15 6 0 0.471256 -1.400490 0.875065 16 6 0 -3.968250 -0.876542 0.479098 17 6 0 -3.517115 -0.278015 -1.770391 18 6 0 2.642940 -0.980769 1.068929 19 6 0 -5.306171 -1.098199 0.197462 20 6 0 -4.851313 -0.488163 -2.104646 21 6 0 -3.097130 2.664162 1.351997 22 6 0 2.394492 -1.330955 2.373640 23 6 0 -5.726276 -0.895029 -1.109082 24 6 0 3.935802 -0.567074 0.504066 25 6 0 -2.635846 3.752549 -0.368695 26 6 0 5.120707 -0.612718 1.253606 27 6 0 3.993193 -0.111761 -0.821299 28 6 0 6.326434 -0.211334 0.702656 29 6 0 5.194616 0.291299 -1.382628 30 6 0 6.371499 0.245306 -0.622803 31 6 0 7.614124 0.659716 -1.195121 32 1 0 -1.539169 -2.019391 1.023187 33 1 0 -0.350882 1.020549 1.141927 34 1 0 -1.825744 0.413262 1.933564 35 1 0 -0.142109 -2.116931 -1.697048 36 1 0 -1.792073 -2.691359 -1.373487 37 1 0 -0.407294 -3.498350 -0.614841 38 1 0 -1.043316 1.214368 -1.337380 39 1 0 -2.808361 0.031738 -2.530127 40 1 0 -5.993344 -1.417629 0.971688 41 1 0 -5.213283 -0.341968 -3.116034 42 1 0 -3.514930 2.294122 2.278043 43 1 0 3.077213 -1.367809 3.210360 44 1 0 -2.648508 4.514069 -1.136248 45 1 0 5.108011 -0.972564 2.277365 46 1 0 3.076936 -0.078974 -1.400274 47 1 0 7.237935 -0.251489 1.289549 48 1 0 5.229506 0.643823 -2.408108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434420 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623873 4.273435 6.295122 0.000000 5 N 5.083533 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329262 8.715381 3.126954 4.786327 7 N 5.943738 4.734910 6.555644 2.780956 1.350842 8 N 7.164156 4.954521 6.384334 4.786940 2.190603 9 N 9.356668 12.831974 15.783015 9.531728 11.033009 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680468 2.958961 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121491 6.391106 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027809 4.299473 16 C 5.225329 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249368 9.971246 4.400670 5.636390 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134265 4.671747 21 C 5.965246 3.795994 6.095391 4.204368 1.343442 22 C 1.713746 5.999306 10.143448 5.147147 5.862904 23 C 7.489790 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624602 11.129420 5.190158 6.579003 25 C 7.083940 5.361427 6.620438 4.022213 2.088780 26 C 4.709848 8.715525 12.433827 6.560322 7.713683 27 C 4.973597 8.046735 11.068391 4.897745 6.640149 28 C 6.084225 9.987999 13.536795 7.477765 8.723349 29 C 6.292200 9.408159 12.289122 6.065194 7.786622 30 C 6.770532 10.305642 13.477214 7.270506 8.761479 31 C 8.196128 11.695012 14.736591 8.493713 9.994604 32 H 2.772038 2.352295 6.060888 3.302977 4.110726 33 H 3.292274 3.891147 7.444420 2.589355 2.073134 34 H 3.408387 2.301765 6.355287 3.353323 2.059409 35 H 4.377548 4.973270 6.953533 2.516182 5.183565 36 H 4.786382 3.942320 5.459472 3.088768 5.175385 37 H 3.819862 4.631928 7.073286 3.839013 5.939216 38 H 5.213674 4.605513 6.405973 0.977035 2.440562 39 H 6.462998 4.493011 4.499416 2.319491 3.869519 40 H 6.929776 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470592 42 H 5.868735 3.415431 6.113241 4.877755 2.132966 43 H 2.449011 6.808225 11.101778 6.192167 6.687865 44 H 8.019495 6.365050 7.119604 4.617956 3.129902 45 H 4.442810 8.692036 12.671438 7.061765 7.970930 46 H 4.898033 7.424182 10.143890 3.962499 5.976676 47 H 6.786612 10.847469 14.530952 8.518969 9.634333 48 H 7.114954 9.884688 12.409019 6.215299 8.084453 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939612 2.255696 0.000000 9 N 7.609534 10.634251 12.619140 0.000000 10 C 3.223550 2.977720 4.496188 10.363224 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558386 2.426513 3.608685 10.387103 1.547111 13 C 4.667685 3.429263 4.403602 11.811608 1.535048 14 C 3.024192 5.381472 7.022434 10.093710 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556516 16 C 5.517530 4.309030 4.669803 12.910734 2.578574 17 C 5.497029 3.725156 4.736832 12.209908 2.547212 18 C 1.376749 5.972374 7.734901 6.866381 4.435156 19 C 6.848782 5.234993 5.222384 14.210224 3.868332 20 C 6.832543 4.752537 5.280442 13.565737 3.843193 21 C 6.033059 2.198800 1.322379 12.217586 3.600858 22 C 2.313937 6.467525 7.934237 7.778901 4.814401 23 C 7.394418 5.396467 5.486753 14.486445 4.333887 24 C 2.451910 6.674424 8.569328 5.396371 5.539183 25 C 6.379869 1.324081 1.352869 11.665248 4.125836 26 C 3.741734 7.859444 9.644511 4.833329 6.831510 27 C 2.825747 6.459693 8.534819 4.836369 5.589058 28 C 4.875512 8.708223 10.559763 3.510786 7.926305 29 C 4.210825 7.463984 9.553104 3.513664 6.879900 30 C 5.069505 8.536791 10.523247 2.592375 7.953557 31 C 6.464841 9.663495 11.654138 1.162900 9.269886 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931740 2.727349 4.165239 9.403433 2.158223 34 H 4.035028 3.302301 3.920739 11.067068 2.193609 35 H 2.790005 5.280796 7.162726 9.304269 2.824952 36 H 4.061026 5.508384 6.979658 11.054962 2.766180 37 H 3.260366 6.386675 7.983231 10.143533 3.501704 38 H 3.771065 1.927693 4.060082 9.676656 1.934087 39 H 5.267571 3.577579 4.978972 11.507547 2.704053 40 H 7.580473 6.066834 5.770927 15.048755 4.731673 41 H 7.575998 5.333839 5.874453 13.979526 4.713006 42 H 6.384540 3.228064 2.150396 12.828781 4.008292 43 H 3.357448 7.326756 8.676282 7.751874 5.834319 44 H 7.085309 2.103133 2.148642 11.821494 4.961084 45 H 4.105508 8.282528 9.911889 5.634794 7.129410 46 H 2.441784 5.708259 7.866278 5.657898 4.799450 47 H 5.843154 9.662300 11.438461 3.490120 8.908821 48 H 4.840441 7.591833 9.740635 3.495447 7.202459 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840870 4.487819 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430590 5.906456 4.277753 2.220352 19 C 4.441622 4.406377 2.451469 4.858861 5.824877 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574179 6.191600 4.755696 2.439139 23 C 5.071455 5.093524 2.798980 5.190299 6.527000 24 C 4.937444 5.543374 7.039904 5.328388 3.582639 25 C 5.643583 3.476210 4.234974 6.569862 6.144496 26 C 6.169194 6.689520 8.337947 6.600713 4.730885 27 C 5.212649 5.777976 7.045877 5.373702 4.116128 28 C 7.358903 7.810968 9.438496 7.674804 5.977201 29 C 6.574465 7.043215 8.314339 6.644276 5.501768 30 C 7.539533 7.971571 9.434572 7.699986 6.305959 31 C 8.913910 9.291635 10.732737 9.006057 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831465 4.235992 3.112286 35 H 2.163328 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154345 5.089974 3.427464 5.639893 6.465344 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923202 6.399906 5.613215 43 H 4.949479 5.453524 7.193321 5.796519 3.499384 44 H 6.491989 4.459096 5.035333 7.285575 6.982858 45 H 6.358058 6.877027 8.610102 6.906330 4.863030 46 H 4.554669 5.167817 6.194162 4.614002 3.703125 47 H 8.300481 8.719292 10.425325 8.649496 6.876042 48 H 7.036413 7.468406 8.560269 6.974951 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749319 4.310696 6.805443 4.513111 4.996268 22 C 6.654342 7.295805 1.373546 8.005632 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797608 1.470274 9.262299 9.166515 25 C 4.891067 4.357388 7.234407 5.566051 5.089740 26 C 9.125711 9.157978 2.511752 10.491469 10.523049 27 C 8.103116 7.571865 2.480184 9.406865 8.945051 28 C 10.318576 10.149674 3.780782 11.677297 11.528209 29 C 9.422738 8.738921 3.760231 10.709525 10.101958 30 C 10.458639 9.968727 4.274034 11.783286 11.343956 31 C 11.803156 11.185471 5.703488 13.113488 12.551174 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892991 4.130119 4.760258 4.172761 5.125795 35 H 4.573131 3.844172 4.086317 5.594151 4.999562 36 H 3.385465 2.992913 5.344236 4.165924 3.840262 37 H 4.555325 4.623509 4.298515 5.515393 5.570462 38 H 4.028243 2.921368 4.919088 5.086811 4.241244 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841985 2.166063 8.924249 3.399966 1.084112 42 H 3.673530 4.796428 7.078576 4.364082 5.360504 43 H 7.572297 8.335508 2.219036 8.912428 9.585645 44 H 5.780117 4.911281 7.940747 6.351339 5.550898 45 H 9.253189 9.552985 2.745352 10.620592 10.891501 46 H 7.335039 6.607428 2.664310 8.594653 7.969987 47 H 11.252827 11.181907 4.657736 12.619992 12.558921 48 H 9.759416 8.818155 4.628111 10.992003 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786014 2.540563 9.801303 0.000000 25 C 2.087619 7.659421 5.630178 7.912485 0.000000 26 C 8.847625 3.033577 11.104910 1.402816 9.047184 27 C 7.918437 3.774905 9.755224 1.402566 7.686475 28 C 9.873889 4.416549 12.207279 2.425100 9.858125 29 C 9.047746 4.958018 10.988543 2.425083 8.621163 30 C 9.970238 5.223012 12.161126 2.803999 9.669415 31 C 11.190915 6.628980 13.430968 4.233473 10.738272 32 H 4.946819 4.215609 4.831420 5.688060 6.037824 33 H 3.207409 3.818870 6.134439 4.615526 3.868703 34 H 2.649754 4.587631 5.116978 6.016638 4.136122 35 H 6.394347 4.860309 5.746448 4.886340 6.514142 36 H 6.149231 5.780915 4.332973 6.391115 6.576131 37 H 7.005728 4.634504 5.942484 5.357875 7.589636 38 H 3.681413 5.662937 5.141186 5.599649 3.149105 39 H 4.699354 7.278292 3.375277 7.419476 4.306504 40 H 5.019333 8.504632 2.161953 9.976475 6.308736 41 H 5.786036 9.433602 2.144037 9.841826 5.563822 42 H 1.081225 6.933368 5.151054 8.175992 3.147224 43 H 7.604789 1.080540 9.817459 2.949981 8.465622 44 H 3.132855 8.480299 6.223482 8.477132 1.081300 45 H 9.022551 2.738776 11.351467 2.164044 9.449638 46 H 7.295127 4.034304 8.845748 2.145321 6.955617 47 H 10.738645 5.079315 13.199937 3.408909 10.783026 48 H 9.356978 5.899336 11.139331 3.408914 8.699836 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711245 4.899731 6.804193 6.136590 6.993260 34 H 7.054655 6.459484 8.268208 7.765144 8.588248 35 H 6.218219 4.678500 7.157649 5.863367 7.011509 36 H 7.681725 6.358344 8.739054 7.596720 8.708125 37 H 6.509744 5.556608 7.608113 6.806786 7.743840 38 H 6.931567 5.233677 7.778662 6.306021 7.511935 39 H 8.809204 7.014400 9.693010 8.088990 9.378343 40 H 11.146725 10.229907 12.381618 11.560003 12.577642 41 H 11.223119 9.490942 12.155843 10.570245 11.864580 42 H 9.169156 8.471487 10.276751 9.657536 10.504953 43 H 2.928297 4.320989 4.264207 5.322742 5.305432 44 H 9.610205 8.099980 10.308277 8.911065 9.992321 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308629 3.266093 0.000000 34 H 9.947890 2.613180 1.780647 0.000000 35 H 8.253535 3.059570 4.236407 4.734748 0.000000 36 H 9.986894 2.501909 4.709841 4.536120 1.776806 37 H 9.053695 2.480242 4.848698 4.879250 1.774771 38 H 8.676355 4.034271 2.581471 3.457316 3.469739 39 H 10.526385 4.294650 4.527795 4.586461 3.524159 40 H 13.934618 4.494935 6.149070 4.652553 6.469012 41 H 13.009060 5.783252 6.605272 6.127334 5.557051 42 H 11.772425 4.907615 3.594989 2.551402 6.828958 43 H 6.640985 5.149686 4.662028 5.370419 5.916745 44 H 10.962714 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844984 5.921253 7.079242 6.683509 46 H 4.601503 5.562985 4.407002 5.949205 3.821465 47 H 2.673087 8.957343 7.696104 9.110814 8.177083 48 H 2.675442 8.042479 6.624606 8.287330 6.081252 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679206 2.436523 0.000000 40 H 4.977238 6.168502 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793164 2.503316 4.298257 42 H 6.415367 7.181847 4.510657 5.360608 4.650398 43 H 6.817139 5.595816 6.657953 8.339778 9.342865 44 H 7.260024 8.336292 3.674931 4.696779 7.128559 45 H 7.993381 6.720346 7.462430 9.316090 11.186731 46 H 5.525624 4.944582 4.318930 5.993791 9.470383 47 H 9.725522 8.521640 8.810710 10.751660 13.286371 48 H 7.841968 7.221283 6.389075 8.062062 11.900629 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478928 7.598375 0.000000 44 H 5.837697 4.163681 9.288346 0.000000 45 H 11.662568 9.220973 2.269547 10.095517 0.000000 46 H 8.469989 7.912919 4.787384 7.344825 4.295206 47 H 13.207959 11.094204 4.716705 11.239964 2.456076 48 H 10.513077 10.057269 6.343991 8.869021 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381801678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3111 1658. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000222 -0.000000863 -0.000000583 2 9 0.000000077 -0.000000820 -0.000000326 3 9 -0.000000075 0.000000148 -0.000000200 4 8 0.000000004 0.000000349 0.000000160 5 7 -0.000000249 -0.000000523 0.000001200 6 7 0.000000115 0.000000035 -0.000000472 7 7 0.000000101 0.000000073 0.000000893 8 7 0.000000091 -0.000000714 0.000001540 9 7 -0.000000147 0.000001021 0.000000176 10 6 -0.000000104 -0.000000068 -0.000000038 11 6 0.000000021 -0.000000143 -0.000000577 12 6 0.000000003 -0.000000533 0.000000326 13 6 -0.000000085 -0.000000003 0.000000011 14 6 0.000000065 0.000000302 -0.000000860 15 6 0.000000053 -0.000000349 -0.000000455 16 6 0.000000148 -0.000000345 -0.000000214 17 6 0.000000046 0.000000467 0.000000142 18 6 0.000000069 -0.000000291 -0.000000280 19 6 0.000000112 -0.000000347 -0.000000164 20 6 -0.000000005 0.000000554 -0.000000081 21 6 -0.000000235 -0.000000370 0.000000943 22 6 0.000000087 -0.000000793 -0.000000534 23 6 0.000000010 0.000000097 -0.000000041 24 6 0.000000050 0.000000000 -0.000000252 25 6 -0.000000600 0.000000233 0.000001639 26 6 0.000000086 -0.000000217 -0.000000330 27 6 -0.000000028 0.000000516 -0.000000142 28 6 0.000000005 0.000000032 -0.000000209 29 6 -0.000000060 0.000000784 -0.000000031 30 6 -0.000000073 0.000000522 -0.000000011 31 6 0.000000054 0.000000865 -0.000000002 32 1 0.000000139 -0.000000451 -0.000000656 33 1 0.000000051 -0.000000421 0.000000426 34 1 0.000000028 -0.000000796 0.000000238 35 1 0.000000068 0.000000621 -0.000000753 36 1 0.000000104 0.000000412 -0.000000901 37 1 0.000000163 0.000000194 -0.000001240 38 1 -0.000000127 0.000000501 0.000000514 39 1 -0.000000085 0.000000796 0.000000100 40 1 0.000000088 -0.000000664 -0.000000321 41 1 -0.000000096 0.000000885 0.000000028 42 1 0.000000012 -0.000001022 0.000000896 43 1 0.000000133 -0.000001033 -0.000000591 44 1 -0.000000221 0.000000239 0.000001770 45 1 0.000000111 -0.000000594 -0.000000479 46 1 -0.000000072 0.000000678 -0.000000098 47 1 0.000000053 -0.000000127 -0.000000266 48 1 -0.000000107 0.000001160 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001770 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000043 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 57 DE= -2.05D-11 DEPred=-1.21D-12 R= 1.69D+01 Trust test= 1.69D+01 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00123 0.00257 0.00295 0.00360 0.00525 Eigenvalues --- 0.00576 0.00960 0.01287 0.01480 0.01496 Eigenvalues --- 0.01798 0.01923 0.02007 0.02049 0.02063 Eigenvalues --- 0.02126 0.02135 0.02163 0.02167 0.02175 Eigenvalues --- 0.02189 0.02202 0.02208 0.02227 0.02237 Eigenvalues --- 0.02245 0.02263 0.02270 0.02286 0.02463 Eigenvalues --- 0.02506 0.02557 0.02875 0.03144 0.03891 Eigenvalues --- 0.04876 0.04906 0.05483 0.05609 0.05647 Eigenvalues --- 0.05703 0.05839 0.06223 0.06401 0.06513 Eigenvalues --- 0.06939 0.08207 0.08292 0.09315 0.12464 Eigenvalues --- 0.14434 0.15034 0.15302 0.15968 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16008 Eigenvalues --- 0.16039 0.16075 0.16224 0.16741 0.17720 Eigenvalues --- 0.17871 0.18801 0.19990 0.22037 0.22166 Eigenvalues --- 0.22719 0.22956 0.23253 0.24037 0.24109 Eigenvalues --- 0.24454 0.24635 0.24810 0.24930 0.25058 Eigenvalues --- 0.25125 0.25714 0.25830 0.26449 0.27140 Eigenvalues --- 0.27361 0.28292 0.28927 0.29833 0.30897 Eigenvalues --- 0.32118 0.32930 0.33732 0.34454 0.34482 Eigenvalues --- 0.34506 0.34547 0.34814 0.34945 0.35206 Eigenvalues --- 0.35397 0.35419 0.35471 0.35515 0.35584 Eigenvalues --- 0.35610 0.35667 0.35874 0.35913 0.36043 Eigenvalues --- 0.36312 0.41378 0.41950 0.42382 0.42435 Eigenvalues --- 0.43018 0.44472 0.44879 0.45565 0.46327 Eigenvalues --- 0.46632 0.46763 0.47412 0.47581 0.47622 Eigenvalues --- 0.48373 0.49341 0.49585 0.50487 0.52426 Eigenvalues --- 0.53230 0.54006 0.55656 0.56657 0.60789 Eigenvalues --- 0.63450 0.66058 1.26463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.49860631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23480079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 -0.00000 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0.01445 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00001 0.00001 -3.12796 D105 3.13657 0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D111 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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=-5.767611D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735704 2.573469 2 9 0 -3.567713 -1.080791 1.756227 3 9 0 -7.015166 -1.102664 -1.407326 4 8 0 -0.869542 0.254829 -1.276633 5 7 0 -2.101414 2.039945 0.701043 6 7 0 1.542116 -1.029966 0.243581 7 7 0 -1.792105 2.733223 -0.416306 8 7 0 -3.458188 3.759795 0.705515 9 7 0 8.625535 0.996979 -1.659490 10 6 0 -1.554068 -0.222829 -0.148142 11 6 0 -0.890935 -1.577607 0.259582 12 6 0 -1.412764 0.801647 1.002525 13 6 0 -3.035296 -0.462276 -0.472182 14 6 0 -0.803685 -2.531199 -0.935084 15 6 0 0.471256 -1.400484 0.875070 16 6 0 -3.968250 -0.876541 0.479100 17 6 0 -3.517115 -0.278023 -1.770391 18 6 0 2.642941 -0.980766 1.068932 19 6 0 -5.306171 -1.098200 0.197465 20 6 0 -4.851312 -0.488173 -2.104646 21 6 0 -3.097136 2.664165 1.351984 22 6 0 2.394494 -1.330947 2.373644 23 6 0 -5.726275 -0.895036 -1.109080 24 6 0 3.935803 -0.567073 0.504067 25 6 0 -2.635850 3.752548 -0.368711 26 6 0 5.120716 -0.612763 1.253592 27 6 0 3.993185 -0.111717 -0.821282 28 6 0 6.326443 -0.211379 0.702642 29 6 0 5.194609 0.291344 -1.382611 30 6 0 6.371500 0.245306 -0.622802 31 6 0 7.614125 0.659716 -1.195119 32 1 0 -1.539168 -2.019385 1.023195 33 1 0 -0.350883 1.020556 1.141923 34 1 0 -1.825745 0.413270 1.933561 35 1 0 -0.142107 -2.116936 -1.697039 36 1 0 -1.792072 -2.691364 -1.373477 37 1 0 -0.407292 -3.498351 -0.614828 38 1 0 -1.043316 1.214365 -1.337384 39 1 0 -2.808361 0.031729 -2.530128 40 1 0 -5.993342 -1.417628 0.971692 41 1 0 -5.213282 -0.341982 -3.116034 42 1 0 -3.514937 2.294128 2.278030 43 1 0 3.077214 -1.367795 3.210365 44 1 0 -2.648510 4.514065 -1.136266 45 1 0 5.108026 -0.972650 2.277337 46 1 0 3.076922 -0.078896 -1.400246 47 1 0 7.237951 -0.251571 1.289522 48 1 0 5.229493 0.643904 -2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434420 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623873 4.273435 6.295122 0.000000 5 N 5.083534 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329262 8.715381 3.126955 4.786328 7 N 5.943738 4.734911 6.555647 2.780957 1.350842 8 N 7.164157 4.954520 6.384332 4.786939 2.190602 9 N 9.356667 12.831973 15.783017 9.531729 11.033011 10 C 3.868398 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364775 2.391284 3.840160 12 C 3.680469 2.958960 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121490 6.391105 2.807659 5.025572 15 C 1.752094 4.146313 7.832276 3.027809 4.299473 16 C 5.225329 1.353957 3.590743 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249368 9.971246 4.400671 5.636394 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111588 2.355019 4.134266 4.671747 21 C 5.965248 3.795992 6.095388 4.204367 1.343442 22 C 1.713746 5.999307 10.143448 5.147149 5.862908 23 C 7.489790 3.592197 1.339142 4.993808 5.003027 24 C 3.981608 7.624603 11.129421 5.190160 6.579007 25 C 7.083941 5.361427 6.620439 4.022213 2.088780 26 C 4.709848 8.715532 12.433830 6.560332 7.713711 27 C 4.973596 8.046728 11.068388 4.897736 6.640125 28 C 6.084224 9.988005 13.536798 7.477773 8.723373 29 C 6.292199 9.408153 12.289120 6.065187 7.786602 30 C 6.770532 10.305642 13.477215 7.270507 8.761481 31 C 8.196128 11.695012 14.736593 8.493714 9.994606 32 H 2.772039 2.352294 6.060887 3.302978 4.110726 33 H 3.292276 3.891147 7.444420 2.589355 2.073134 34 H 3.408387 2.301764 6.355287 3.353323 2.059409 35 H 4.377548 4.973270 6.953533 2.516182 5.183565 36 H 4.786382 3.942320 5.459471 3.088769 5.175385 37 H 3.819861 4.631927 7.073285 3.839014 5.939216 38 H 5.213674 4.605513 6.405975 0.977035 2.440561 39 H 6.462998 4.493011 4.499416 2.319491 3.869518 40 H 6.929775 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470592 42 H 5.868737 3.415427 6.113235 4.877754 2.132966 43 H 2.449011 6.808226 11.101779 6.192168 6.687868 44 H 8.019496 6.365050 7.119607 4.617956 3.129902 45 H 4.442809 8.692048 12.671441 7.061779 7.970975 46 H 4.898032 7.424169 10.143885 3.962478 5.976627 47 H 6.786613 10.847479 14.530956 8.518981 9.634370 48 H 7.114953 9.884678 12.409016 6.215286 8.084415 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609534 10.634251 12.619143 0.000000 10 C 3.223550 2.977721 4.496187 10.363225 0.000000 11 C 2.493973 4.455580 5.939487 10.043631 1.562500 12 C 3.558387 2.426513 3.608685 10.387104 1.547111 13 C 4.667686 3.429265 4.403600 11.811609 1.535048 14 C 3.024192 5.381473 7.022433 10.093711 2.551651 15 C 1.297229 4.886511 6.488278 8.869278 2.556516 16 C 5.517530 4.309032 4.669801 12.910734 2.578574 17 C 5.497029 3.725159 4.736829 12.209909 2.547212 18 C 1.376749 5.972377 7.734905 6.866381 4.435158 19 C 6.848782 5.234995 5.222382 14.210224 3.868332 20 C 6.832543 4.752540 5.280439 13.565738 3.843193 21 C 6.033061 2.198800 1.322378 12.217590 3.600857 22 C 2.313937 6.467528 7.934242 7.778900 4.814402 23 C 7.394417 5.396470 5.486750 14.486446 4.333887 24 C 2.451910 6.674427 8.569333 5.396371 5.539185 25 C 6.379870 1.324082 1.352869 11.665250 4.125836 26 C 3.741732 7.859471 9.644545 4.833329 6.831519 27 C 2.825749 6.459665 8.534792 4.836369 5.589050 28 C 4.875511 8.708247 10.559794 3.510786 7.926312 29 C 4.210827 7.463960 9.553079 3.513664 6.879893 30 C 5.069505 8.536792 10.523251 2.592375 7.953558 31 C 6.464841 9.663496 11.654141 1.162900 9.269887 32 H 3.328823 4.972266 6.097744 10.936930 2.144730 33 H 2.931741 2.727348 4.165240 9.403433 2.158223 34 H 4.035028 3.302301 3.920739 11.067068 2.193609 35 H 2.790004 5.280797 7.162725 9.304269 2.824952 36 H 4.061025 5.508386 6.979656 11.054963 2.766180 37 H 3.260366 6.386677 7.983229 10.143534 3.501704 38 H 3.771065 1.927693 4.060081 9.676657 1.934087 39 H 5.267571 3.577582 4.978969 11.507549 2.704053 40 H 7.580473 6.066836 5.770925 15.048755 4.731673 41 H 7.575998 5.333842 5.874450 13.979528 4.713006 42 H 6.384541 3.228064 2.150396 12.828785 4.008290 43 H 3.357448 7.326757 8.676285 7.751872 5.834320 44 H 7.085309 2.103133 2.148642 11.821495 4.961085 45 H 4.105503 8.282573 9.911946 5.634795 7.129423 46 H 2.441789 5.708203 7.866221 5.657899 4.799432 47 H 5.843152 9.662338 11.438510 3.490120 8.908833 48 H 4.840444 7.591789 9.740588 3.495447 7.202447 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487819 17 C 3.564622 3.644591 1.396942 3.624534 4.915841 18 C 3.674172 4.430592 5.906457 4.277751 2.220352 19 C 4.441621 4.406377 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904416 2.535390 3.620226 6.122288 5.429755 22 C 3.914606 4.574182 6.191601 4.755694 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.526999 24 C 4.937444 5.543377 7.039905 5.328386 3.582639 25 C 5.643583 3.476210 4.234974 6.569862 6.144496 26 C 6.169192 6.689541 8.337954 6.600699 4.730884 27 C 5.212651 5.777958 7.045872 5.373715 4.116129 28 C 7.358901 7.810985 9.438502 7.674793 5.977200 29 C 6.574467 7.043200 8.314334 6.644288 5.501769 30 C 7.539534 7.971572 9.434573 7.699986 6.305959 31 C 8.913911 9.291636 10.732738 9.006058 7.716909 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093135 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831465 4.235992 3.112285 35 H 2.163327 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404579 2.743663 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154344 5.089974 3.427464 5.639892 6.465343 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094099 2.876377 3.923197 6.399904 5.613216 43 H 4.949479 5.453526 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035333 7.285575 6.982858 45 H 6.358053 6.877062 8.610112 6.906305 4.863027 46 H 4.554674 5.167779 6.194150 4.614031 3.703128 47 H 8.300478 8.719318 10.425334 8.649479 6.876040 48 H 7.036417 7.468379 8.560261 6.974972 6.131836 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819230 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749316 4.310693 6.805448 4.513108 4.996264 22 C 6.654343 7.295807 1.373546 8.005633 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386452 24 C 7.910148 7.797609 1.470274 9.262299 9.166516 25 C 4.891067 4.357388 7.234411 5.566051 5.089740 26 C 9.125717 9.157983 2.511751 10.491474 10.523053 27 C 8.103110 7.571861 2.480184 9.406860 8.945048 28 C 10.318581 10.149679 3.780782 11.677301 11.528213 29 C 9.422733 8.738918 3.760231 10.709521 10.101956 30 C 10.458640 9.968728 4.274034 11.783286 11.343957 31 C 11.803156 11.185472 5.703488 13.113489 12.551176 32 H 2.739081 3.840408 4.309392 3.964936 4.806068 33 H 4.138073 4.493651 3.601889 5.471380 5.750681 34 H 2.892991 4.130119 4.760260 4.172761 5.125795 35 H 4.573131 3.844172 4.086316 5.594150 4.999562 36 H 3.385464 2.992913 5.344234 4.165923 3.840262 37 H 4.555324 4.623510 4.298512 5.515392 5.570462 38 H 4.028243 2.921370 4.919090 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841985 2.166063 8.924249 3.399966 1.084113 42 H 3.673525 4.796422 7.078581 4.364076 5.360498 43 H 7.572298 8.335509 2.219036 8.912429 9.585646 44 H 5.780118 4.911282 7.940750 6.351340 5.550899 45 H 9.253198 9.552993 2.745351 10.620599 10.891506 46 H 7.335027 6.607419 2.664310 8.594644 7.969981 47 H 11.252835 11.181915 4.657736 12.619998 12.558927 48 H 9.759407 8.818149 4.628111 10.991997 10.148709 21 22 23 24 25 21 C 0.000000 22 C 6.867511 0.000000 23 C 5.063311 8.846822 0.000000 24 C 7.786019 2.540562 9.801304 0.000000 25 C 2.087618 7.659425 5.630178 7.912489 0.000000 26 C 8.847657 3.033578 11.104914 1.402816 9.047216 27 C 7.918412 3.774903 9.755220 1.402566 7.686447 28 C 9.873917 4.416549 12.207282 2.425100 9.858155 29 C 9.047725 4.958017 10.988540 2.425083 8.621137 30 C 9.970241 5.223011 12.161126 2.803999 9.669418 31 C 11.190918 6.628979 13.430969 4.233473 10.738274 32 H 4.946818 4.215609 4.831420 5.688059 6.037824 33 H 3.207410 3.818874 6.134439 4.615529 3.868703 34 H 2.649754 4.587633 5.116978 6.016641 4.136122 35 H 6.394346 4.860307 5.746448 4.886338 6.514142 36 H 6.149229 5.780915 4.332973 6.391114 6.576132 37 H 7.005727 4.634502 5.942484 5.357872 7.589636 38 H 3.681412 5.662939 5.141187 5.599651 3.149105 39 H 4.699351 7.278293 3.375277 7.419478 4.306504 40 H 5.019330 8.504633 2.161953 9.976475 6.308737 41 H 5.786033 9.433603 2.144037 9.841827 5.563822 42 H 1.081225 6.933375 5.151048 8.175998 3.147224 43 H 7.604793 1.080540 9.817460 2.949980 8.465624 44 H 3.132855 8.480302 6.223484 8.477136 1.081300 45 H 9.022604 2.738779 11.351472 2.164043 9.449692 46 H 7.295077 4.034301 8.845742 2.145321 6.955558 47 H 10.738689 5.079316 13.199943 3.408909 10.783072 48 H 9.356937 5.899334 11.139326 3.408914 8.699788 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810707 6.135816 8.077097 7.514727 8.391472 33 H 5.711270 4.899709 6.804214 6.136571 6.993261 34 H 7.054674 6.459468 8.268224 7.765129 8.588249 35 H 6.218205 4.678515 7.157637 5.863380 7.011509 36 H 7.681712 6.358356 8.739043 7.596732 8.708125 37 H 6.509722 5.556628 7.608095 6.806804 7.743840 38 H 6.931583 5.233660 7.778676 6.306006 7.511936 39 H 8.809209 7.014396 9.693015 8.088987 9.378344 40 H 11.146729 10.229902 12.381621 11.559999 12.577642 41 H 11.223122 9.490941 12.155847 10.570244 11.864581 42 H 9.169188 8.471465 10.276779 9.657517 10.504957 43 H 2.928299 4.320986 4.264207 5.322738 5.305430 44 H 9.610238 8.099950 10.308307 8.911037 9.992323 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308630 3.266093 0.000000 34 H 9.947890 2.613179 1.780647 0.000000 35 H 8.253536 3.059570 4.236408 4.734748 0.000000 36 H 9.986895 2.501909 4.709841 4.536120 1.776807 37 H 9.053695 2.480242 4.848698 4.879249 1.774771 38 H 8.676356 4.034271 2.581470 3.457316 3.469740 39 H 10.526387 4.294650 4.527795 4.586461 3.524160 40 H 13.934619 4.494934 6.149070 4.652553 6.469011 41 H 13.009061 5.783252 6.605273 6.127334 5.557051 42 H 11.772429 4.907613 3.594991 2.551403 6.828956 43 H 6.640983 5.149686 4.662030 5.370421 5.916744 44 H 10.962716 6.969927 4.761705 5.188189 7.111026 45 H 4.582914 6.844978 5.921294 7.079275 6.683484 46 H 4.601503 5.562990 4.406957 5.949172 3.821498 47 H 2.673087 8.957339 7.696136 9.110839 8.177066 48 H 2.675442 8.042483 6.624574 8.287305 6.081275 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128245 4.679206 2.436524 0.000000 40 H 4.977238 6.168501 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793165 2.503317 4.298257 42 H 6.415363 7.181844 4.510656 5.360604 4.650392 43 H 6.817139 5.595815 6.657953 8.339779 9.342865 44 H 7.260025 8.336292 3.674931 4.696780 7.128561 45 H 7.993357 6.720306 7.462456 9.316097 11.186738 46 H 5.525650 4.944624 4.318893 5.993782 9.470375 47 H 9.725506 8.521612 8.810731 10.751668 13.286378 48 H 7.841988 7.221314 6.389049 8.062056 11.900622 41 42 43 44 45 41 H 0.000000 42 H 6.239340 0.000000 43 H 10.478928 7.598380 0.000000 44 H 5.837699 4.163680 9.288347 0.000000 45 H 11.662572 9.221027 2.269555 10.095572 0.000000 46 H 8.469984 7.912873 4.787379 7.344763 4.295206 47 H 13.207964 11.094248 4.716707 11.240011 2.456077 48 H 10.513074 10.057232 6.343986 8.868968 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596697 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381708472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000114 -0.000000973 -0.000000639 2 9 0.000000142 -0.000000852 -0.000000119 3 9 0.000000177 0.000000189 -0.000000125 4 8 -0.000000064 0.000000484 0.000000179 5 7 0.000000183 -0.000000221 0.000000428 6 7 -0.000000077 -0.000000063 -0.000000290 7 7 -0.000000459 0.000000076 0.000001285 8 7 -0.000000451 -0.000000099 0.000001459 9 7 -0.000000057 0.000001062 0.000000132 10 6 0.000000122 0.000000031 0.000000000 11 6 0.000000147 -0.000000121 -0.000000454 12 6 -0.000000004 -0.000000367 0.000000460 13 6 0.000000199 0.000000037 -0.000000048 14 6 0.000000140 0.000000319 -0.000000860 15 6 0.000000144 -0.000000279 -0.000000604 16 6 -0.000000100 -0.000000425 -0.000000133 17 6 -0.000000216 0.000000478 -0.000000196 18 6 0.000000177 -0.000000237 -0.000000497 19 6 -0.000000078 -0.000000345 -0.000000351 20 6 -0.000000080 0.000000501 0.000000095 21 6 -0.000000040 -0.000000921 0.000001292 22 6 0.000000118 -0.000000736 -0.000000572 23 6 -0.000000007 0.000000132 -0.000000199 24 6 0.000000009 0.000000017 -0.000000329 25 6 0.000000238 -0.000000294 0.000001372 26 6 -0.000000021 -0.000000210 -0.000000357 27 6 -0.000000003 0.000000469 -0.000000077 28 6 0.000000063 0.000000071 -0.000000195 29 6 -0.000000136 0.000000736 -0.000000034 30 6 -0.000000038 0.000000553 -0.000000071 31 6 -0.000000123 0.000000791 0.000000092 32 1 0.000000103 -0.000000460 -0.000000666 33 1 -0.000000117 -0.000000485 0.000000406 34 1 0.000000027 -0.000000814 0.000000276 35 1 0.000000040 0.000000601 -0.000000739 36 1 0.000000068 0.000000408 -0.000000914 37 1 0.000000147 0.000000214 -0.000001252 38 1 -0.000000111 0.000000373 0.000000495 39 1 -0.000000081 0.000000783 0.000000153 40 1 0.000000111 -0.000000659 -0.000000304 41 1 -0.000000041 0.000000879 0.000000118 42 1 -0.000000134 -0.000001061 0.000001137 43 1 0.000000189 -0.000001033 -0.000000502 44 1 -0.000000304 0.000000324 0.000001782 45 1 0.000000119 -0.000000557 -0.000000447 46 1 0.000000012 0.000000652 -0.000000067 47 1 0.000000049 -0.000000098 -0.000000252 48 1 -0.000000096 0.000001130 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001782 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000058 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 58 DE= 1.18D-11 DEPred=-5.77D-12 R=-2.05D+00 Trust test=-2.05D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00118 0.00236 0.00309 0.00359 0.00529 Eigenvalues --- 0.00596 0.00961 0.01283 0.01480 0.01505 Eigenvalues --- 0.01799 0.01929 0.02003 0.02051 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02166 0.02175 Eigenvalues --- 0.02191 0.02201 0.02205 0.02229 0.02241 Eigenvalues --- 0.02246 0.02263 0.02271 0.02287 0.02462 Eigenvalues --- 0.02505 0.02563 0.02878 0.03139 0.03886 Eigenvalues --- 0.04854 0.04907 0.05489 0.05612 0.05656 Eigenvalues --- 0.05708 0.05832 0.06222 0.06416 0.06516 Eigenvalues --- 0.06944 0.08206 0.08298 0.09313 0.12464 Eigenvalues --- 0.14490 0.15062 0.15275 0.15971 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16041 0.16077 0.16229 0.16760 0.17718 Eigenvalues --- 0.17884 0.18807 0.19838 0.22035 0.22156 Eigenvalues --- 0.22709 0.22928 0.23255 0.24014 0.24111 Eigenvalues --- 0.24449 0.24634 0.24808 0.24936 0.25047 Eigenvalues --- 0.25116 0.25716 0.25833 0.26446 0.27178 Eigenvalues --- 0.27337 0.28286 0.28927 0.29820 0.30971 Eigenvalues --- 0.32104 0.32931 0.33727 0.34453 0.34482 Eigenvalues --- 0.34510 0.34547 0.34817 0.34969 0.35211 Eigenvalues --- 0.35396 0.35419 0.35478 0.35515 0.35580 Eigenvalues --- 0.35595 0.35671 0.35872 0.35931 0.36059 Eigenvalues --- 0.36346 0.41366 0.41988 0.42366 0.42449 Eigenvalues --- 0.43034 0.44441 0.44922 0.45588 0.46325 Eigenvalues --- 0.46635 0.46834 0.47425 0.47590 0.47625 Eigenvalues --- 0.48393 0.49335 0.49640 0.50483 0.52182 Eigenvalues --- 0.53256 0.53983 0.55544 0.56669 0.60972 Eigenvalues --- 0.63542 0.66082 1.26449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.70839222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17898365D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 0.00000 0.00000 1.93259 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02875 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10984 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 -0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 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2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.12352 0.00000 0.00000 0.00001 0.00001 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.13223 -0.00000 0.00000 0.00001 0.00001 3.13224 D5 -2.78680 0.00000 0.00000 -0.00001 -0.00001 -2.78681 D6 -0.70751 -0.00000 0.00000 -0.00001 -0.00001 -0.70752 D7 1.41694 -0.00000 0.00000 -0.00001 -0.00001 1.41693 D8 3.10924 0.00000 0.00000 -0.00001 -0.00001 3.10923 D9 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99325 0.00000 0.00000 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3.13656 0.00000 0.00000 0.00001 0.00001 3.13657 D120 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000429 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-2.654201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735691 2.573463 2 9 0 -3.567720 -1.080804 1.756214 3 9 0 -7.015156 -1.102657 -1.407357 4 8 0 -0.869538 0.254859 -1.276616 5 7 0 -2.101426 2.039941 0.701082 6 7 0 1.542121 -1.029968 0.243573 7 7 0 -1.792127 2.733235 -0.416259 8 7 0 -3.458222 3.759774 0.705573 9 7 0 8.625551 0.996923 -1.659512 10 6 0 -1.554068 -0.222818 -0.148136 11 6 0 -0.890932 -1.577600 0.259571 12 6 0 -1.412769 0.801643 1.002546 13 6 0 -3.035293 -0.462265 -0.472185 14 6 0 -0.803680 -2.531178 -0.935105 15 6 0 0.471259 -1.400481 0.875061 16 6 0 -3.968250 -0.876543 0.479087 17 6 0 -3.517106 -0.278001 -1.770395 18 6 0 2.642944 -0.980761 1.068926 19 6 0 -5.306169 -1.098204 0.197443 20 6 0 -4.851300 -0.488152 -2.104659 21 6 0 -3.097158 2.664140 1.352028 22 6 0 2.394492 -1.330935 2.373639 23 6 0 -5.726267 -0.895028 -1.109102 24 6 0 3.935808 -0.567075 0.504061 25 6 0 -2.635882 3.752549 -0.368653 26 6 0 5.120702 -0.612656 1.253623 27 6 0 3.993212 -0.111836 -0.821328 28 6 0 6.326432 -0.211286 0.702669 29 6 0 5.194638 0.291210 -1.382662 30 6 0 6.371510 0.245278 -0.622817 31 6 0 7.614138 0.659673 -1.195139 32 1 0 -1.539165 -2.019388 1.023179 33 1 0 -0.350889 1.020555 1.141944 34 1 0 -1.825746 0.413252 1.933579 35 1 0 -0.142106 -2.116903 -1.697058 36 1 0 -1.792066 -2.691341 -1.373498 37 1 0 -0.407282 -3.498331 -0.614862 38 1 0 -1.043324 1.214392 -1.337360 39 1 0 -2.808349 0.031761 -2.530126 40 1 0 -5.993345 -1.417641 0.971663 41 1 0 -5.213265 -0.341952 -3.116048 42 1 0 -3.514954 2.294086 2.278070 43 1 0 3.077210 -1.367787 3.210362 44 1 0 -2.648550 4.514076 -1.136199 45 1 0 5.107995 -0.972439 2.277404 46 1 0 3.076963 -0.079095 -1.400319 47 1 0 7.237924 -0.251391 1.289579 48 1 0 5.229539 0.643676 -2.408162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623859 4.273435 6.295122 0.000000 5 N 5.083511 3.605880 6.202110 2.935193 0.000000 6 N 2.562773 5.329272 8.715379 3.126955 4.786344 7 N 5.943719 4.734899 6.555636 2.780959 1.350842 8 N 7.164134 4.954497 6.384316 4.786940 2.190603 9 N 9.356669 12.831991 15.783013 9.531735 11.033056 10 C 3.868388 2.901290 5.673027 1.403647 2.478074 11 C 2.836044 3.106757 6.364773 2.391283 3.840160 12 C 3.680448 2.958959 6.389110 2.405962 1.448624 13 C 5.015970 2.373148 4.138111 2.419064 2.917138 14 C 3.915316 4.121492 6.391097 2.807662 5.025572 15 C 1.752095 4.146321 7.832275 3.027805 4.299474 16 C 5.225329 1.353958 3.590742 3.736922 3.469898 17 C 6.255211 3.617185 3.612230 2.745428 3.672220 18 C 2.539674 6.249377 9.971245 4.400665 5.636399 19 C 6.528652 2.335011 2.344363 4.866963 4.513533 20 C 7.397157 4.111588 2.355019 4.134266 4.671749 21 C 5.965223 3.795973 6.095382 4.204367 1.343442 22 C 1.713746 5.999312 10.143447 5.147135 5.862894 23 C 7.489789 3.592197 1.339141 4.993809 5.003027 24 C 3.981609 7.624614 11.129419 5.190157 6.579023 25 C 7.083920 5.361407 6.620421 4.022214 2.088780 26 C 4.709848 8.715528 12.433823 6.560309 7.713670 27 C 4.973599 8.046758 11.068393 4.897763 6.640218 28 C 6.084225 9.988005 13.536791 7.477756 8.723349 29 C 6.292202 9.408182 12.289123 6.065212 7.786694 30 C 6.770533 10.305657 13.477212 7.270510 8.761517 31 C 8.196129 11.695028 14.736589 8.493719 9.994647 32 H 2.772042 2.352300 6.060889 3.302977 4.110722 33 H 3.292254 3.891149 7.444421 2.589348 2.073134 34 H 3.408363 2.301768 6.355297 3.353323 2.059409 35 H 4.377558 4.973271 6.953520 2.516184 5.183566 36 H 4.786390 3.942319 5.459462 3.088777 5.175385 37 H 3.819878 4.631933 7.073281 3.839015 5.939216 38 H 5.213663 4.605508 6.405965 0.977034 2.440565 39 H 6.462990 4.493012 4.499415 2.319493 3.869525 40 H 6.929780 2.571505 2.608266 5.839984 5.212975 41 H 8.352810 5.195446 2.597134 4.754751 5.470597 42 H 5.868709 3.415407 6.113235 4.877752 2.132966 43 H 2.449009 6.808230 11.101778 6.192154 6.687852 44 H 8.019476 6.365030 7.119582 4.617957 3.129902 45 H 4.442810 8.692032 12.671433 7.061743 7.970883 46 H 4.898035 7.424213 10.143894 3.962537 5.976781 47 H 6.786612 10.847470 14.530946 8.518954 9.634313 48 H 7.114956 9.884717 12.409022 6.215329 8.084553 6 7 8 9 10 6 N 0.000000 7 N 5.070925 0.000000 8 N 6.939632 2.255696 0.000000 9 N 7.609533 10.634306 12.619213 0.000000 10 C 3.223555 2.977719 4.496183 10.363236 0.000000 11 C 2.493973 4.455580 5.939483 10.043629 1.562501 12 C 3.558400 2.426513 3.608685 10.387134 1.547112 13 C 4.667688 3.429257 4.403589 11.811615 1.535047 14 C 3.024185 5.381474 7.022428 10.093694 2.551652 15 C 1.297229 4.886515 6.488280 8.869277 2.556515 16 C 5.517535 4.309020 4.669782 12.910744 2.578574 17 C 5.497026 3.725154 4.736825 12.209907 2.547212 18 C 1.376750 5.972385 7.734915 6.866382 4.435157 19 C 6.848785 5.234983 5.222361 14.210231 3.868332 20 C 6.832539 4.752533 5.280431 13.565733 3.843193 21 C 6.033077 2.198800 1.322379 12.217646 3.600854 22 C 2.313936 6.467517 7.934231 7.778903 4.814394 23 C 7.394417 5.396460 5.486735 14.486446 4.333887 24 C 2.451910 6.674449 8.569358 5.396372 5.539188 25 C 6.379890 1.324081 1.352869 11.665318 4.125832 26 C 3.741736 7.859433 9.644503 4.833329 6.831504 27 C 2.825744 6.459772 8.534908 4.836369 5.589080 28 C 4.875514 8.708225 10.559771 3.510786 7.926302 29 C 4.210823 7.464067 9.553201 3.513665 6.879921 30 C 5.069505 8.536835 10.523304 2.592375 7.953566 31 C 6.464841 9.663546 11.654204 1.162900 9.269897 32 H 3.328823 4.972262 6.097735 10.936929 2.144729 33 H 2.931758 2.727349 4.165243 9.403467 2.158222 34 H 4.035038 3.302301 3.920738 11.067094 2.193611 35 H 2.789999 5.280800 7.162722 9.304253 2.824952 36 H 4.061020 5.508387 6.979649 11.054947 2.766182 37 H 3.260352 6.386677 7.983224 10.143504 3.501705 38 H 3.771078 1.927697 4.060083 9.676684 1.934086 39 H 5.267567 3.577583 4.978972 11.507544 2.704054 40 H 7.580478 6.066822 5.770900 15.048764 4.731673 41 H 7.575992 5.333837 5.874446 13.979517 4.713005 42 H 6.384553 3.228064 2.150397 12.828836 4.008286 43 H 3.357448 7.326745 8.676273 7.751878 5.834312 44 H 7.085330 2.103133 2.148642 11.821572 4.961081 45 H 4.105513 8.282483 9.911840 5.634793 7.129394 46 H 2.441778 5.708380 7.866405 5.657899 4.799486 47 H 5.843157 9.662282 11.438446 3.490120 8.908813 48 H 4.840437 7.591951 9.740770 3.495448 7.202489 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525415 2.530786 0.000000 14 C 1.531070 3.902970 3.078115 0.000000 15 C 1.505245 2.900890 3.871850 2.486090 0.000000 16 C 3.163789 3.101742 1.395333 3.840868 4.487822 17 C 3.564620 3.644594 1.396942 3.624527 4.915837 18 C 3.674173 4.430595 5.906456 4.277750 2.220352 19 C 4.441622 4.406379 2.451469 4.858857 5.824879 20 C 4.739304 4.810592 2.442033 4.682418 6.167715 21 C 4.904412 2.535389 3.620220 6.122283 5.429755 22 C 3.914605 4.574169 6.191596 4.755699 2.439139 23 C 5.071454 5.093527 2.798981 5.190292 6.526999 24 C 4.937444 5.543388 7.039906 5.328381 3.582640 25 C 5.643581 3.476210 4.234962 6.569859 6.144499 26 C 6.169197 6.689508 8.337942 6.600723 4.730887 27 C 5.212645 5.778027 7.045891 5.373670 4.116126 28 C 7.358905 7.810965 9.438493 7.674809 5.977203 29 C 6.574461 7.043266 8.314352 6.644245 5.501767 30 C 7.539532 7.971596 9.434577 7.699972 6.305959 31 C 8.913909 9.291664 10.732743 9.006042 7.716908 32 H 1.094751 2.823937 2.626621 2.153542 2.108741 33 H 2.796540 1.093134 3.465572 4.139319 2.570714 34 H 2.763995 1.090055 2.831471 4.235992 3.112285 35 H 2.163328 4.173770 3.550869 1.090814 2.739575 36 H 2.172414 4.241509 2.706799 1.093046 3.441654 37 H 2.165123 4.702849 4.018021 1.093194 2.718948 38 H 3.220037 2.404582 2.743656 3.774723 3.745174 39 H 3.748192 3.875582 2.128541 3.623733 4.939883 40 H 5.154346 5.089975 3.427464 5.639889 6.465348 41 H 5.621761 5.719650 3.427543 5.384576 7.025898 42 H 5.094093 2.876374 3.923193 6.399896 5.613212 43 H 4.949478 5.453512 7.193317 5.796523 3.499383 44 H 6.491988 4.459096 5.035320 7.285573 6.982861 45 H 6.358065 6.876990 8.610090 6.906358 4.863035 46 H 4.554662 5.167897 6.194185 4.613949 3.703121 47 H 8.300484 8.719275 10.425318 8.649510 6.876044 48 H 7.036407 7.468476 8.560289 6.974907 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638272 6.819225 0.000000 19 C 1.385093 2.783140 7.997604 0.000000 20 C 2.757965 1.391392 8.153404 2.424611 0.000000 21 C 3.749302 4.310694 6.805455 4.513096 4.996264 22 C 6.654344 7.295799 1.373546 8.005634 8.559611 23 C 2.369243 2.387137 8.648402 1.387380 1.386452 24 C 7.910154 7.797605 1.470274 9.262303 9.166511 25 C 4.891049 4.357381 7.234421 5.566031 5.089729 26 C 9.125711 9.157969 2.511752 10.491468 10.523041 27 C 8.103132 7.571870 2.480184 9.406876 8.945052 28 C 10.318577 10.149666 3.780783 11.677298 11.528202 29 C 9.422754 8.738926 3.760231 10.709536 10.101958 30 C 10.458648 9.968725 4.274034 11.783291 11.343952 31 C 11.803165 11.185470 5.703488 13.113495 12.551170 32 H 2.739085 3.840408 4.309394 3.964939 4.806068 33 H 4.138075 4.493651 3.601893 5.471382 5.750681 34 H 2.892999 4.130127 4.760261 4.172770 5.125805 35 H 4.573126 3.844160 4.086317 5.594143 4.999548 36 H 3.385461 2.992909 5.344234 4.165917 3.840254 37 H 4.555326 4.623504 4.298508 5.515392 5.570456 38 H 4.028237 2.921362 4.919093 5.086804 4.241237 39 H 3.350485 1.084195 6.610217 3.867241 2.150577 40 H 2.153236 3.866448 8.647878 1.083359 3.410568 41 H 3.841984 2.166062 8.924242 3.399965 1.084112 42 H 3.673514 4.796426 7.078584 4.364068 5.360502 43 H 7.572298 8.335501 2.219037 8.912430 9.585639 44 H 5.780098 4.911272 7.940762 6.351316 5.550884 45 H 9.253182 9.552973 2.745354 10.620587 10.891491 46 H 7.335061 6.607440 2.664309 8.594669 7.969993 47 H 11.252824 11.181897 4.657736 12.619989 12.558911 48 H 9.759437 8.818165 4.628111 10.992018 10.148718 21 22 23 24 25 21 C 0.000000 22 C 6.867498 0.000000 23 C 5.063305 8.846821 0.000000 24 C 7.786039 2.540563 9.801303 0.000000 25 C 2.087619 7.659414 5.630162 7.912514 0.000000 26 C 8.847615 3.033575 11.104906 1.402817 9.047175 27 C 7.918514 3.774907 9.755229 1.402566 7.686564 28 C 9.873894 4.416549 12.207275 2.425100 9.858132 29 C 9.047829 4.958021 10.988547 2.425083 8.621260 30 C 9.970284 5.223013 12.161126 2.804000 9.669470 31 C 11.190969 6.628981 13.430968 4.233473 10.738336 32 H 4.946809 4.215610 4.831421 5.688060 6.037818 33 H 3.207413 3.818861 6.134440 4.615543 3.868706 34 H 2.649753 4.587619 5.116988 6.016649 4.136121 35 H 6.394344 4.860314 5.746436 4.886335 6.514142 36 H 6.149223 5.780918 4.332965 6.391110 6.576128 37 H 7.005722 4.634510 5.942480 5.357861 7.589634 38 H 3.681415 5.662931 5.141179 5.599661 3.149107 39 H 4.699356 7.278283 3.375277 7.419471 4.306504 40 H 5.019315 8.504637 2.161952 9.976482 6.308714 41 H 5.786035 9.433595 2.144037 9.841819 5.563814 42 H 1.081225 6.933359 5.151047 8.176014 3.147225 43 H 7.604779 1.080540 9.817458 2.949982 8.465613 44 H 3.132855 8.480294 6.223462 8.477164 1.081300 45 H 9.022503 2.738774 11.351461 2.164044 9.449590 46 H 7.295239 4.034306 8.845757 2.145320 6.955748 47 H 10.738628 5.079314 13.199931 3.408909 10.783010 48 H 9.357093 5.899339 11.139338 3.408915 8.699973 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413138 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454569 1.429475 32 H 6.810714 6.135809 8.077102 7.514721 8.391471 33 H 5.711231 4.899792 6.804191 6.136649 6.993289 34 H 7.054641 6.459528 8.268203 7.765188 8.588270 35 H 6.218233 4.678467 7.157656 5.863334 7.011496 36 H 7.681735 6.358316 8.739059 7.596692 8.708113 37 H 6.509758 5.556557 7.608117 6.806735 7.743816 38 H 6.931559 5.233724 7.778661 6.306067 7.511958 39 H 8.809193 7.014403 9.693000 8.088992 9.378338 40 H 11.146727 10.229920 12.381621 11.560016 12.577650 41 H 11.223109 9.490938 12.155833 10.570240 11.864571 42 H 9.169144 8.471557 10.276753 9.657612 10.504995 43 H 2.928294 4.320994 4.264207 5.322747 5.305435 44 H 9.610198 8.100074 10.308286 8.911169 9.992381 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084349 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308661 3.266093 0.000000 34 H 9.947914 2.613177 1.780647 0.000000 35 H 8.253521 3.059570 4.236410 4.734749 0.000000 36 H 9.986881 2.501907 4.709843 4.536121 1.776806 37 H 9.053667 2.480243 4.848699 4.879249 1.774771 38 H 8.676381 4.034271 2.581471 3.457319 3.469741 39 H 10.526381 4.294649 4.527794 4.586469 3.524147 40 H 13.934627 4.494938 6.149073 4.652562 6.469006 41 H 13.009051 5.783251 6.605272 6.127344 5.557035 42 H 11.772475 4.907601 3.594992 2.551399 6.828951 43 H 6.640989 5.149687 4.662016 5.370405 5.916751 44 H 10.962785 6.969921 4.761708 5.188188 7.111027 45 H 4.582912 6.844993 5.921209 7.079203 6.683540 46 H 4.601503 5.562978 4.407097 5.949272 3.821403 47 H 2.673087 8.957347 7.696085 9.110796 8.177100 48 H 2.675443 8.042473 6.624687 8.287391 6.081203 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977019 4.810022 0.000000 39 H 3.128243 4.679200 2.436518 0.000000 40 H 4.977231 6.168503 6.063159 4.950504 0.000000 41 H 4.501190 6.270258 4.793156 2.503315 4.298256 42 H 6.415355 7.181836 4.510657 5.360611 4.650380 43 H 6.817142 5.595823 6.657945 8.339768 9.342870 44 H 7.260021 8.336290 3.674932 4.696777 7.128534 45 H 7.993407 6.720388 7.462404 9.316076 11.186729 46 H 5.525577 4.944500 4.319009 5.993801 9.470401 47 H 9.725536 8.521659 8.810698 10.751647 13.286372 48 H 7.841927 7.221212 6.389142 8.062069 11.900646 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478920 7.598362 0.000000 44 H 5.837685 4.163681 9.288338 0.000000 45 H 11.662557 9.220924 2.269537 10.095470 0.000000 46 H 8.469989 7.913021 4.787390 7.344962 4.295206 47 H 13.207946 11.094186 4.716702 11.239948 2.456075 48 H 10.513074 10.057374 6.343998 8.869169 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740797 0.0627391 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381592035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3157. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3459 3155. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 -0.000000925 -0.000000903 2 9 0.000000086 -0.000000824 -0.000000292 3 9 -0.000000208 0.000000126 -0.000000203 4 8 -0.000000173 0.000000388 -0.000000073 5 7 -0.000000600 -0.000000314 0.000000935 6 7 0.000000077 -0.000000100 -0.000000196 7 7 0.000000054 0.000000161 0.000000966 8 7 -0.000000069 -0.000000451 0.000001481 9 7 -0.000000240 0.000000985 0.000000213 10 6 0.000000224 -0.000000166 0.000000341 11 6 0.000000116 -0.000000037 -0.000000483 12 6 0.000000070 -0.000000436 0.000000108 13 6 -0.000000183 0.000000080 -0.000000443 14 6 0.000000075 0.000000136 -0.000000987 15 6 0.000000174 -0.000000156 -0.000000332 16 6 0.000000096 -0.000000434 0.000000065 17 6 0.000000033 0.000000512 0.000000139 18 6 -0.000000133 -0.000000206 -0.000000488 19 6 -0.000000093 -0.000000324 -0.000000288 20 6 -0.000000270 0.000000451 0.000000075 21 6 0.000000264 -0.000000816 0.000001151 22 6 0.000000288 -0.000000785 -0.000000330 23 6 0.000000432 0.000000223 -0.000000190 24 6 0.000000145 -0.000000021 -0.000000320 25 6 -0.000000320 -0.000000108 0.000001596 26 6 0.000000275 -0.000000106 -0.000000430 27 6 -0.000000092 0.000000520 -0.000000199 28 6 -0.000000231 -0.000000009 -0.000000266 29 6 0.000000164 0.000000753 0.000000243 30 6 0.000000052 0.000000590 -0.000000195 31 6 -0.000000080 0.000000856 0.000000049 32 1 0.000000182 -0.000000512 -0.000000628 33 1 -0.000000040 -0.000000348 0.000000488 34 1 -0.000000057 -0.000000888 0.000000222 35 1 0.000000038 0.000000653 -0.000000702 36 1 0.000000086 0.000000419 -0.000000913 37 1 0.000000122 0.000000198 -0.000001248 38 1 0.000000021 0.000000519 0.000000576 39 1 -0.000000017 0.000000766 0.000000191 40 1 0.000000150 -0.000000679 -0.000000273 41 1 -0.000000077 0.000000882 0.000000066 42 1 -0.000000178 -0.000000893 0.000000954 43 1 0.000000218 -0.000001022 -0.000000594 44 1 -0.000000287 0.000000288 0.000001779 45 1 0.000000090 -0.000000649 -0.000000417 46 1 -0.000000053 0.000000682 -0.000000091 47 1 0.000000049 -0.000000133 -0.000000254 48 1 -0.000000144 0.000001153 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001779 RMS 0.000000509 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 0.000000067 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 59 DE= -1.96D-11 DEPred=-2.65D-11 R= 7.37D-01 Trust test= 7.37D-01 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00103 0.00259 0.00302 0.00365 0.00527 Eigenvalues --- 0.00582 0.00961 0.01292 0.01480 0.01500 Eigenvalues --- 0.01799 0.01927 0.02007 0.02051 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02168 0.02175 Eigenvalues --- 0.02190 0.02202 0.02208 0.02228 0.02239 Eigenvalues --- 0.02245 0.02263 0.02271 0.02286 0.02464 Eigenvalues --- 0.02506 0.02561 0.02876 0.03147 0.03887 Eigenvalues --- 0.04865 0.04907 0.05483 0.05609 0.05648 Eigenvalues --- 0.05702 0.05834 0.06233 0.06411 0.06518 Eigenvalues --- 0.06951 0.08210 0.08294 0.09313 0.12492 Eigenvalues --- 0.14485 0.15114 0.15328 0.15970 0.15993 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16040 0.16075 0.16223 0.16748 0.17733 Eigenvalues --- 0.17864 0.18801 0.19934 0.22036 0.22170 Eigenvalues --- 0.22722 0.22964 0.23244 0.24018 0.24127 Eigenvalues --- 0.24464 0.24633 0.24803 0.24939 0.25049 Eigenvalues --- 0.25125 0.25728 0.25831 0.26450 0.27149 Eigenvalues --- 0.27356 0.28285 0.28953 0.29820 0.31029 Eigenvalues --- 0.32121 0.32966 0.33782 0.34451 0.34480 Eigenvalues --- 0.34502 0.34541 0.34819 0.34960 0.35209 Eigenvalues --- 0.35396 0.35419 0.35479 0.35515 0.35583 Eigenvalues --- 0.35597 0.35667 0.35878 0.35927 0.36073 Eigenvalues --- 0.36323 0.41320 0.41954 0.42362 0.42556 Eigenvalues --- 0.43027 0.44409 0.44860 0.45581 0.46319 Eigenvalues --- 0.46640 0.46787 0.47425 0.47579 0.47637 Eigenvalues --- 0.48384 0.49312 0.49660 0.50508 0.52160 Eigenvalues --- 0.53231 0.53912 0.55547 0.56671 0.60938 Eigenvalues --- 0.63480 0.66087 1.26429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-6.14914372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52328 0.47672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 -0.00000 0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 0.00000 2.50215 R13 2.49893 -0.00000 -0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 -0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 -0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 -0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 -0.00000 0.00000 2.84450 R21 2.06878 0.00000 -0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 -0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 -0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -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 0.000230 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.370011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735714 2.573462 2 9 0 -3.567715 -1.080801 1.756222 3 9 0 -7.015166 -1.102653 -1.407333 4 8 0 -0.869541 0.254836 -1.276629 5 7 0 -2.101413 2.039941 0.701056 6 7 0 1.542116 -1.029969 0.243577 7 7 0 -1.792106 2.733224 -0.416290 8 7 0 -3.458185 3.759793 0.705539 9 7 0 8.625535 0.996973 -1.659495 10 6 0 -1.554068 -0.222829 -0.148141 11 6 0 -0.890935 -1.577609 0.259576 12 6 0 -1.412764 0.801642 1.002531 13 6 0 -3.035295 -0.462273 -0.472183 14 6 0 -0.803686 -2.531195 -0.935095 15 6 0 0.471256 -1.400489 0.875064 16 6 0 -3.968250 -0.876544 0.479096 17 6 0 -3.517114 -0.278012 -1.770391 18 6 0 2.642940 -0.980768 1.068928 19 6 0 -5.306171 -1.098200 0.197458 20 6 0 -4.851311 -0.488160 -2.104648 21 6 0 -3.097133 2.664160 1.352002 22 6 0 2.394493 -1.330955 2.373639 23 6 0 -5.726275 -0.895028 -1.109085 24 6 0 3.935803 -0.567074 0.504065 25 6 0 -2.635848 3.752549 -0.368689 26 6 0 5.120706 -0.612706 1.253609 27 6 0 3.993195 -0.111775 -0.821304 28 6 0 6.326433 -0.211323 0.702659 29 6 0 5.194619 0.291284 -1.382634 30 6 0 6.371500 0.245303 -0.622806 31 6 0 7.614125 0.659711 -1.195124 32 1 0 -1.539169 -2.019391 1.023186 33 1 0 -0.350884 1.020549 1.141931 34 1 0 -1.825746 0.413259 1.933566 35 1 0 -0.142109 -2.116928 -1.697049 36 1 0 -1.792073 -2.691357 -1.373488 37 1 0 -0.407293 -3.498348 -0.614844 38 1 0 -1.043316 1.214371 -1.337376 39 1 0 -2.808359 0.031743 -2.530126 40 1 0 -5.993344 -1.417632 0.971683 41 1 0 -5.213280 -0.341963 -3.116035 42 1 0 -3.514933 2.294119 2.278047 43 1 0 3.077213 -1.367809 3.210360 44 1 0 -2.648509 4.514070 -1.136241 45 1 0 5.108008 -0.972540 2.277372 46 1 0 3.076940 -0.078996 -1.400282 47 1 0 7.237932 -0.251468 1.289555 48 1 0 5.229511 0.643798 -2.408118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623871 4.273436 6.295122 0.000000 5 N 5.083531 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329263 8.715381 3.126954 4.786328 7 N 5.943735 4.734911 6.555644 2.780956 1.350842 8 N 7.164154 4.954522 6.384334 4.786940 2.190603 9 N 9.356668 12.831976 15.783014 9.531727 11.033014 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680466 2.958961 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138110 2.419064 2.917140 14 C 3.915307 4.121490 6.391105 2.807659 5.025572 15 C 1.752094 4.146315 7.832276 3.027808 4.299473 16 C 5.225329 1.353957 3.590742 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249369 9.971246 4.400669 5.636391 19 C 6.528651 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134265 4.671746 21 C 5.965245 3.795994 6.095391 4.204368 1.343442 22 C 1.713746 5.999308 10.143448 5.147145 5.862904 23 C 7.489790 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624604 11.129420 5.190158 6.579005 25 C 7.083938 5.361427 6.620437 4.022213 2.088780 26 C 4.709848 8.715525 12.433826 6.560319 7.713679 27 C 4.973598 8.046739 11.068391 4.897747 6.640159 28 C 6.084225 9.988000 13.536794 7.477762 8.723347 29 C 6.292201 9.408162 12.289121 6.065196 7.786633 30 C 6.770533 10.305644 13.477213 7.270505 8.761483 31 C 8.196128 11.695014 14.736590 8.493713 9.994609 32 H 2.772039 2.352295 6.060889 3.302977 4.110726 33 H 3.292272 3.891147 7.444420 2.589354 2.073134 34 H 3.408386 2.301765 6.355287 3.353323 2.059409 35 H 4.377549 4.973270 6.953531 2.516182 5.183565 36 H 4.786383 3.942319 5.459471 3.088770 5.175385 37 H 3.819863 4.631928 7.073286 3.839013 5.939216 38 H 5.213673 4.605513 6.405973 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319491 3.869518 40 H 6.929777 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470592 42 H 5.868734 3.415431 6.113241 4.877755 2.132966 43 H 2.449010 6.808227 11.101779 6.192166 6.687865 44 H 8.019493 6.365050 7.119604 4.617956 3.129902 45 H 4.442810 8.692035 12.671437 7.061761 7.970920 46 H 4.898034 7.424187 10.143890 3.962505 5.976693 47 H 6.786612 10.847469 14.530950 8.518965 9.634327 48 H 7.114954 9.884692 12.409019 6.215303 8.084468 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609534 10.634255 12.619146 0.000000 10 C 3.223550 2.977720 4.496188 10.363225 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387107 1.547111 13 C 4.667685 3.429263 4.403602 11.811608 1.535048 14 C 3.024192 5.381472 7.022434 10.093708 2.551651 15 C 1.297229 4.886511 6.488279 8.869277 2.556515 16 C 5.517531 4.309030 4.669803 12.910735 2.578575 17 C 5.497028 3.725156 4.736832 12.209907 2.547212 18 C 1.376750 5.972374 7.734902 6.866381 4.435156 19 C 6.848783 5.234993 5.222384 14.210224 3.868332 20 C 6.832542 4.752536 5.280441 13.565735 3.843193 21 C 6.033061 2.198800 1.322379 12.217593 3.600858 22 C 2.313937 6.467524 7.934236 7.778901 4.814400 23 C 7.394417 5.396467 5.486753 14.486444 4.333887 24 C 2.451910 6.674426 8.569330 5.396371 5.539184 25 C 6.379870 1.324081 1.352869 11.665254 4.125836 26 C 3.741734 7.859439 9.644505 4.833329 6.831509 27 C 2.825746 6.459703 8.534831 4.836368 5.589061 28 C 4.875513 8.708219 10.559759 3.510786 7.926303 29 C 4.210825 7.463995 9.553116 3.513664 6.879902 30 C 5.069505 8.536794 10.523252 2.592375 7.953557 31 C 6.464841 9.663499 11.654144 1.162900 9.269887 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931742 2.727349 4.165239 9.403438 2.158223 34 H 4.035030 3.302301 3.920739 11.067072 2.193609 35 H 2.790004 5.280796 7.162725 9.304267 2.824952 36 H 4.061025 5.508385 6.979657 11.054960 2.766180 37 H 3.260365 6.386676 7.983231 10.143530 3.501704 38 H 3.771065 1.927693 4.060082 9.676658 1.934087 39 H 5.267570 3.577579 4.978971 11.507546 2.704053 40 H 7.580474 6.066834 5.770927 15.048756 4.731674 41 H 7.575997 5.333838 5.874453 13.979523 4.713006 42 H 6.384542 3.228064 2.150396 12.828788 4.008292 43 H 3.357448 7.326755 8.676281 7.751875 5.834318 44 H 7.085309 2.103133 2.148642 11.821499 4.961084 45 H 4.105509 8.282516 9.911876 5.634794 7.129406 46 H 2.441783 5.708277 7.866297 5.657898 4.799456 47 H 5.843155 9.662292 11.438453 3.490120 8.908819 48 H 4.840440 7.591850 9.740654 3.495447 7.202463 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840869 4.487820 17 C 3.564623 3.644591 1.396942 3.624534 4.915840 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858861 5.824877 20 C 4.739307 4.810588 2.442033 4.682426 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574178 6.191600 4.755696 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543376 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234973 6.569861 6.144496 26 C 6.169195 6.689517 8.337946 6.600715 4.730886 27 C 5.212648 5.777984 7.045879 5.373696 4.116127 28 C 7.358903 7.810966 9.438495 7.674806 5.977201 29 C 6.574464 7.043223 8.314341 6.644271 5.501768 30 C 7.539533 7.971574 9.434572 7.699984 6.305959 31 C 8.913910 9.291639 10.732737 9.006056 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570711 34 H 2.763995 1.090055 2.831465 4.235992 3.112287 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154345 5.089974 3.427464 5.639892 6.465345 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923202 6.399906 5.613216 43 H 4.949479 5.453523 7.193321 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285575 6.982857 45 H 6.358060 6.877020 8.610099 6.906336 4.863031 46 H 4.554667 5.167831 6.194166 4.613993 3.703124 47 H 8.300481 8.719287 10.425323 8.649500 6.876042 48 H 7.036412 7.468417 8.560272 6.974944 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424611 0.000000 21 C 3.749319 4.310696 6.805444 4.513111 4.996268 22 C 6.654343 7.295805 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262299 9.166514 25 C 4.891067 4.357388 7.234407 5.566051 5.089739 26 C 9.125711 9.157976 2.511752 10.491469 10.523047 27 C 8.103118 7.571866 2.480184 9.406866 8.945051 28 C 10.318576 10.149672 3.780782 11.677297 11.528208 29 C 9.422740 8.738921 3.760231 10.709526 10.101958 30 C 10.458640 9.968726 4.274034 11.783286 11.343955 31 C 11.803157 11.185470 5.703488 13.113489 12.551173 32 H 2.739083 3.840409 4.309393 3.964937 4.806070 33 H 4.138074 4.493651 3.601886 5.471380 5.750681 34 H 2.892992 4.130119 4.760259 4.172762 5.125795 35 H 4.573130 3.844171 4.086317 5.594149 4.999561 36 H 3.385463 2.992914 5.344236 4.165922 3.840262 37 H 4.555325 4.623510 4.298514 5.515393 5.570462 38 H 4.028243 2.921368 4.919088 5.086811 4.241244 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399965 1.084112 42 H 3.673530 4.796427 7.078577 4.364082 5.360503 43 H 7.572298 8.335508 2.219037 8.912429 9.585645 44 H 5.780117 4.911281 7.940747 6.351339 5.550897 45 H 9.253187 9.552983 2.745353 10.620591 10.891499 46 H 7.335042 6.607430 2.664310 8.594655 7.969988 47 H 11.252826 11.181905 4.657736 12.619991 12.558919 48 H 9.759419 8.818156 4.628111 10.992005 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786016 2.540563 9.801303 0.000000 25 C 2.087619 7.659419 5.630177 7.912486 0.000000 26 C 8.847621 3.033576 11.104909 1.402816 9.047178 27 C 7.918448 3.774905 9.755224 1.402566 7.686487 28 C 9.873887 4.416549 12.207278 2.425100 9.858121 29 C 9.047758 4.958019 10.988543 2.425083 8.621175 30 C 9.970242 5.223012 12.161125 2.803999 9.669419 31 C 11.190920 6.628980 13.430967 4.233473 10.738277 32 H 4.946819 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818869 6.134439 4.615528 3.868703 34 H 2.649754 4.587631 5.116978 6.016641 4.136122 35 H 6.394347 4.860309 5.746446 4.886340 6.514141 36 H 6.149230 5.780916 4.332972 6.391114 6.576132 37 H 7.005728 4.634504 5.942484 5.357874 7.589636 38 H 3.681413 5.662936 5.141185 5.599649 3.149105 39 H 4.699353 7.278291 3.375277 7.419475 4.306503 40 H 5.019333 8.504634 2.161953 9.976476 6.308736 41 H 5.786036 9.433602 2.144037 9.841825 5.563821 42 H 1.081225 6.933369 5.151054 8.175995 3.147224 43 H 7.604789 1.080540 9.817460 2.949981 8.465621 44 H 3.132855 8.480297 6.223482 8.477133 1.081300 45 H 9.022540 2.738776 11.351466 2.164044 9.449625 46 H 7.295145 4.034304 8.845750 2.145321 6.955636 47 H 10.738639 5.079315 13.199936 3.408909 10.783018 48 H 9.356995 5.899337 11.139331 3.408914 8.699855 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135812 8.077099 7.514724 8.391472 33 H 5.711242 4.899742 6.804192 6.136599 6.993264 34 H 7.054653 6.459492 8.268207 7.765152 8.588252 35 H 6.218222 4.678495 7.157651 5.863361 7.011507 36 H 7.681728 6.358339 8.739056 7.596716 8.708123 37 H 6.509748 5.556600 7.608115 6.806778 7.743838 38 H 6.931563 5.233683 7.778659 6.306026 7.511937 39 H 8.809201 7.014400 9.693008 8.088990 9.378341 40 H 11.146725 10.229909 12.381618 11.560005 12.577643 41 H 11.223117 9.490942 12.155841 10.570244 11.864578 42 H 9.169152 8.471498 10.276749 9.657548 10.504958 43 H 2.928296 4.320990 4.264207 5.322743 5.305433 44 H 9.610198 8.099991 10.308272 8.911077 9.992325 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308633 3.266092 0.000000 34 H 9.947894 2.613179 1.780647 0.000000 35 H 8.253534 3.059570 4.236408 4.734749 0.000000 36 H 9.986893 2.501909 4.709841 4.536120 1.776806 37 H 9.053692 2.480242 4.848698 4.879250 1.774771 38 H 8.676356 4.034271 2.581471 3.457317 3.469739 39 H 10.526383 4.294650 4.527795 4.586461 3.524158 40 H 13.934619 4.494936 6.149071 4.652554 6.469011 41 H 13.009057 5.783253 6.605272 6.127334 5.557049 42 H 11.772431 4.907615 3.594989 2.551402 6.828957 43 H 6.640986 5.149686 4.662027 5.370420 5.916745 44 H 10.962719 6.969927 4.761706 5.188189 7.111025 45 H 4.582913 6.844986 5.921244 7.079236 6.683515 46 H 4.601503 5.562983 4.407019 5.949217 3.821454 47 H 2.673087 8.957344 7.696100 9.110811 8.177087 48 H 2.675442 8.042477 6.624620 8.287340 6.081244 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679206 2.436522 0.000000 40 H 4.977237 6.168502 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793163 2.503316 4.298256 42 H 6.415366 7.181846 4.510657 5.360608 4.650398 43 H 6.817139 5.595817 6.657951 8.339777 9.342867 44 H 7.260024 8.336292 3.674931 4.696778 7.128559 45 H 7.993386 6.720355 7.462424 9.316087 11.186731 46 H 5.525616 4.944569 4.318942 5.993793 9.470386 47 H 9.725526 8.521645 8.810705 10.751658 13.286371 48 H 7.841961 7.221272 6.389084 8.062062 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598375 0.000000 44 H 5.837696 4.163681 9.288344 0.000000 45 H 11.662567 9.220964 2.269545 10.095504 0.000000 46 H 8.469989 7.912936 4.787385 7.344845 4.295206 47 H 13.207956 11.094199 4.716704 11.239954 2.456075 48 H 10.513075 10.057286 6.343993 8.869040 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381244636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1022. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3404 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1022. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3089 1983. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000230 -0.000000876 -0.000000602 2 9 0.000000055 -0.000000805 -0.000000410 3 9 -0.000000166 0.000000134 -0.000000221 4 8 -0.000000023 0.000000378 0.000000170 5 7 -0.000000298 -0.000000443 0.000001187 6 7 0.000000189 0.000000037 -0.000000483 7 7 0.000000074 -0.000000057 0.000001007 8 7 -0.000000004 -0.000000720 0.000001579 9 7 -0.000000111 0.000001029 0.000000160 10 6 -0.000000172 -0.000000076 -0.000000021 11 6 -0.000000015 -0.000000142 -0.000000580 12 6 -0.000000025 -0.000000487 0.000000340 13 6 -0.000000205 -0.000000031 -0.000000017 14 6 0.000000053 0.000000294 -0.000000875 15 6 0.000000005 -0.000000364 -0.000000394 16 6 0.000000246 -0.000000319 -0.000000273 17 6 0.000000169 0.000000463 0.000000305 18 6 0.000000076 -0.000000294 -0.000000274 19 6 0.000000209 -0.000000348 -0.000000057 20 6 0.000000036 0.000000572 -0.000000140 21 6 -0.000000093 -0.000000483 0.000000928 22 6 0.000000111 -0.000000760 -0.000000543 23 6 -0.000000018 0.000000086 -0.000000025 24 6 0.000000030 -0.000000002 -0.000000257 25 6 -0.000000544 0.000000293 0.000001596 26 6 0.000000053 -0.000000197 -0.000000319 27 6 -0.000000032 0.000000482 -0.000000117 28 6 0.000000008 0.000000046 -0.000000166 29 6 -0.000000082 0.000000759 -0.000000050 30 6 -0.000000051 0.000000529 -0.000000037 31 6 0.000000028 0.000000858 0.000000012 32 1 0.000000163 -0.000000448 -0.000000675 33 1 0.000000040 -0.000000418 0.000000433 34 1 0.000000050 -0.000000783 0.000000192 35 1 0.000000066 0.000000619 -0.000000748 36 1 0.000000122 0.000000416 -0.000000891 37 1 0.000000164 0.000000191 -0.000001237 38 1 -0.000000101 0.000000488 0.000000496 39 1 -0.000000099 0.000000792 0.000000099 40 1 0.000000071 -0.000000668 -0.000000327 41 1 -0.000000119 0.000000888 -0.000000008 42 1 0.000000021 -0.000000987 0.000000846 43 1 0.000000115 -0.000001031 -0.000000608 44 1 -0.000000232 0.000000263 0.000001752 45 1 0.000000108 -0.000000560 -0.000000478 46 1 -0.000000061 0.000000648 -0.000000106 47 1 0.000000052 -0.000000094 -0.000000259 48 1 -0.000000096 0.000001127 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001752 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000059 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 60 DE= 5.91D-12 DEPred=-2.37D-11 R=-2.49D-01 Trust test=-2.49D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00082 0.00232 0.00311 0.00360 0.00530 Eigenvalues --- 0.00622 0.00962 0.01314 0.01480 0.01509 Eigenvalues --- 0.01798 0.01928 0.02013 0.02051 0.02063 Eigenvalues --- 0.02126 0.02133 0.02164 0.02166 0.02175 Eigenvalues --- 0.02191 0.02202 0.02206 0.02230 0.02243 Eigenvalues --- 0.02248 0.02264 0.02274 0.02288 0.02465 Eigenvalues --- 0.02506 0.02561 0.02878 0.03140 0.03896 Eigenvalues --- 0.04895 0.04908 0.05497 0.05614 0.05671 Eigenvalues --- 0.05725 0.05835 0.06220 0.06445 0.06524 Eigenvalues --- 0.06949 0.08225 0.08301 0.09322 0.12516 Eigenvalues --- 0.14504 0.15108 0.15363 0.15971 0.15993 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16008 Eigenvalues --- 0.16041 0.16077 0.16232 0.16768 0.17732 Eigenvalues --- 0.17902 0.18814 0.19799 0.22035 0.22197 Eigenvalues --- 0.22722 0.23008 0.23282 0.24062 0.24140 Eigenvalues --- 0.24510 0.24630 0.24812 0.24941 0.25054 Eigenvalues --- 0.25128 0.25733 0.25834 0.26470 0.27208 Eigenvalues --- 0.27419 0.28304 0.28977 0.29849 0.31040 Eigenvalues --- 0.32181 0.32950 0.33802 0.34456 0.34482 Eigenvalues --- 0.34509 0.34550 0.34819 0.34932 0.35211 Eigenvalues --- 0.35396 0.35419 0.35477 0.35518 0.35589 Eigenvalues --- 0.35616 0.35672 0.35885 0.35921 0.36055 Eigenvalues --- 0.36333 0.41411 0.41995 0.42404 0.42551 Eigenvalues --- 0.43028 0.44489 0.44938 0.45571 0.46331 Eigenvalues --- 0.46636 0.46922 0.47447 0.47622 0.47626 Eigenvalues --- 0.48402 0.49338 0.49694 0.50578 0.52433 Eigenvalues --- 0.53240 0.54073 0.55750 0.56688 0.60927 Eigenvalues --- 0.63511 0.66102 1.26527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.10420077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51133 0.48867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 -0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 -0.00000 0.00000 -0.00000 2.65251 R6 1.84633 0.00000 -0.00000 0.00000 -0.00000 1.84633 R7 2.55272 0.00000 -0.00000 0.00000 -0.00000 2.55272 R8 2.73750 0.00000 -0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 -0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 0.00000 2.60168 R12 2.50215 0.00000 -0.00000 0.00000 0.00000 2.50215 R13 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-3.13993 D97 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00265 0.00000 0.00000 -0.00000 0.00000 -0.00265 D99 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 -0.00000 0.00000 3.13821 D101 -3.13571 -0.00000 -0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 -0.00000 -0.00000 -0.00000 0.01444 D103 0.00506 0.00000 -0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 -0.00000 -0.00000 -0.00000 -3.12797 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13658 D106 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13934 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 -0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 -0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 -0.00000 0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 -0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 -0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.414618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735704 2.573460 2 9 0 -3.567714 -1.080807 1.756218 3 9 0 -7.015163 -1.102656 -1.407339 4 8 0 -0.869542 0.254847 -1.276626 5 7 0 -2.101420 2.039941 0.701066 6 7 0 1.542119 -1.029966 0.243574 7 7 0 -1.792116 2.733230 -0.416277 8 7 0 -3.458200 3.759787 0.705555 9 7 0 8.625545 0.996947 -1.659501 10 6 0 -1.554069 -0.222824 -0.148141 11 6 0 -0.890933 -1.577604 0.259571 12 6 0 -1.412768 0.801642 1.002536 13 6 0 -3.035295 -0.462270 -0.472184 14 6 0 -0.803682 -2.531186 -0.935103 15 6 0 0.471258 -1.400484 0.875061 16 6 0 -3.968250 -0.876546 0.479092 17 6 0 -3.517114 -0.278006 -1.770392 18 6 0 2.642942 -0.980764 1.068927 19 6 0 -5.306170 -1.098205 0.197454 20 6 0 -4.851310 -0.488155 -2.104650 21 6 0 -3.097144 2.664152 1.352013 22 6 0 2.394492 -1.330946 2.373639 23 6 0 -5.726273 -0.895029 -1.109090 24 6 0 3.935806 -0.567073 0.504064 25 6 0 -2.635863 3.752551 -0.368672 26 6 0 5.120703 -0.612680 1.253618 27 6 0 3.993205 -0.111806 -0.821315 28 6 0 6.326432 -0.211303 0.702666 29 6 0 5.194630 0.291246 -1.382647 30 6 0 6.371506 0.245290 -0.622809 31 6 0 7.614133 0.659692 -1.195129 32 1 0 -1.539166 -2.019390 1.023180 33 1 0 -0.350888 1.020552 1.141936 34 1 0 -1.825748 0.413255 1.933569 35 1 0 -0.142106 -2.116914 -1.697056 36 1 0 -1.792068 -2.691349 -1.373496 37 1 0 -0.407286 -3.498339 -0.614856 38 1 0 -1.043320 1.214382 -1.337370 39 1 0 -2.808359 0.031754 -2.530125 40 1 0 -5.993342 -1.417641 0.971677 41 1 0 -5.213279 -0.341955 -3.116037 42 1 0 -3.514943 2.294105 2.278057 43 1 0 3.077211 -1.367802 3.210360 44 1 0 -2.648527 4.514075 -1.136221 45 1 0 5.108001 -0.972487 2.277390 46 1 0 3.076953 -0.079046 -1.400301 47 1 0 7.237928 -0.251428 1.289570 48 1 0 5.229527 0.643736 -2.408139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741262 4.679046 0.000000 4 O 4.623867 4.273435 6.295122 0.000000 5 N 5.083523 3.605889 6.202109 2.935192 0.000000 6 N 2.562773 5.329265 8.715382 3.126957 4.786335 7 N 5.943728 4.734909 6.555642 2.780958 1.350842 8 N 7.164145 4.954517 6.384329 4.786940 2.190603 9 N 9.356669 12.831982 15.783019 9.531735 11.033037 10 C 3.868393 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364775 2.391283 3.840160 12 C 3.680459 2.958960 6.389107 2.405963 1.448624 13 C 5.015972 2.373148 4.138111 2.419064 2.917139 14 C 3.915311 4.121490 6.391104 2.807660 5.025572 15 C 1.752095 4.146314 7.832276 3.027808 4.299474 16 C 5.225326 1.353957 3.590743 3.736922 3.469902 17 C 6.255214 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249370 9.971246 4.400670 5.636396 19 C 6.528649 2.335011 2.344363 4.866963 4.513536 20 C 7.397159 4.111588 2.355019 4.134266 4.671746 21 C 5.965235 3.795990 6.095387 4.204368 1.343442 22 C 1.713746 5.999306 10.143447 5.147144 5.862901 23 C 7.489788 3.592197 1.339141 4.993808 5.003026 24 C 3.981609 7.624606 11.129422 5.190161 6.579015 25 C 7.083930 5.361423 6.620433 4.022214 2.088780 26 C 4.709848 8.715523 12.433826 6.560318 7.713675 27 C 4.973598 8.046747 11.068396 4.897760 6.640190 28 C 6.084225 9.988000 13.536795 7.477763 8.723348 29 C 6.292201 9.408171 12.289127 6.065208 7.786665 30 C 6.770533 10.305649 13.477217 7.270512 8.761501 31 C 8.196129 11.695020 14.736594 8.493720 9.994630 32 H 2.772039 2.352295 6.060889 3.302977 4.110725 33 H 3.292264 3.891147 7.444420 2.589353 2.073134 34 H 3.408376 2.301765 6.355288 3.353323 2.059409 35 H 4.377553 4.973269 6.953529 2.516183 5.183565 36 H 4.786386 3.942318 5.459470 3.088771 5.175385 37 H 3.819870 4.631928 7.073285 3.839014 5.939216 38 H 5.213668 4.605512 6.405972 0.977034 2.440562 39 H 6.462995 4.493011 4.499415 2.319492 3.869519 40 H 6.929774 2.571504 2.608266 5.839984 5.212980 41 H 8.352813 5.195446 2.597134 4.754751 5.470592 42 H 5.868723 3.415426 6.113237 4.877755 2.132966 43 H 2.449010 6.808225 11.101778 6.192164 6.687862 44 H 8.019486 6.365047 7.119599 4.617957 3.129902 45 H 4.442810 8.692030 12.671435 7.061756 7.970902 46 H 4.898035 7.424200 10.143897 3.962525 5.976739 47 H 6.786612 10.847466 14.530950 8.518963 9.634321 48 H 7.114955 9.884704 12.409026 6.215320 8.084513 6 7 8 9 10 6 N 0.000000 7 N 5.070914 0.000000 8 N 6.939622 2.255696 0.000000 9 N 7.609533 10.634281 12.619178 0.000000 10 C 3.223553 2.977720 4.496187 10.363232 0.000000 11 C 2.493973 4.455580 5.939487 10.043630 1.562500 12 C 3.558394 2.426513 3.608685 10.387122 1.547112 13 C 4.667688 3.429262 4.403599 11.811614 1.535048 14 C 3.024189 5.381473 7.022433 10.093701 2.551651 15 C 1.297229 4.886513 6.488279 8.869277 2.556516 16 C 5.517533 4.309028 4.669798 12.910740 2.578574 17 C 5.497030 3.725155 4.736829 12.209912 2.547212 18 C 1.376750 5.972380 7.734908 6.866382 4.435158 19 C 6.848784 5.234991 5.222379 14.210229 3.868332 20 C 6.832544 4.752535 5.280437 13.565740 3.843193 21 C 6.033068 2.198800 1.322379 12.217619 3.600857 22 C 2.313936 6.467522 7.934234 7.778902 4.814399 23 C 7.394419 5.396466 5.486747 14.486449 4.333887 24 C 2.451910 6.674437 8.569343 5.396371 5.539187 25 C 6.379879 1.324081 1.352869 11.665286 4.125836 26 C 3.741735 7.859436 9.644502 4.833329 6.831508 27 C 2.825745 6.459739 8.534870 4.836369 5.589073 28 C 4.875513 8.708222 10.559763 3.510786 7.926304 29 C 4.210824 7.464032 9.553159 3.513664 6.879914 30 C 5.069505 8.536816 10.523277 2.592375 7.953564 31 C 6.464841 9.663524 11.654173 1.162900 9.269894 32 H 3.328823 4.972265 6.097743 10.936929 2.144730 33 H 2.931749 2.727349 4.165240 9.403454 2.158223 34 H 4.035033 3.302301 3.920739 11.067085 2.193609 35 H 2.790003 5.280797 7.162725 9.304260 2.824952 36 H 4.061024 5.508386 6.979656 11.054953 2.766181 37 H 3.260360 6.386677 7.983229 10.143517 3.501704 38 H 3.771071 1.927694 4.060083 9.676673 1.934086 39 H 5.267572 3.577579 4.978970 11.507552 2.704053 40 H 7.580475 6.066832 5.770920 15.048760 4.731673 41 H 7.575998 5.333838 5.874449 13.979528 4.713006 42 H 6.384547 3.228064 2.150396 12.828812 4.008291 43 H 3.357448 7.326753 8.676279 7.751876 5.834317 44 H 7.085319 2.103133 2.148642 11.821536 4.961084 45 H 4.105511 8.282499 9.911855 5.634793 7.129401 46 H 2.441780 5.708331 7.866352 5.657898 4.799473 47 H 5.843156 9.662287 11.438447 3.490120 8.908817 48 H 4.840439 7.591902 9.740712 3.495448 7.202478 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840868 4.487820 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430594 5.906457 4.277752 2.220352 19 C 4.441621 4.406377 2.451469 4.858860 5.824877 20 C 4.739307 4.810588 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620226 6.122287 5.429755 22 C 3.914605 4.574175 6.191598 4.755697 2.439139 23 C 5.071455 5.093524 2.798980 5.190297 6.527000 24 C 4.937444 5.543383 7.039907 5.328384 3.582639 25 C 5.643583 3.476210 4.234971 6.569862 6.144497 26 C 6.169196 6.689514 8.337945 6.600720 4.730887 27 C 5.212647 5.778007 7.045888 5.373683 4.116127 28 C 7.358904 7.810966 9.438496 7.674808 5.977202 29 C 6.574463 7.043246 8.314349 6.644258 5.501768 30 C 7.539533 7.971586 9.434577 7.699979 6.305959 31 C 8.913910 9.291653 10.732743 9.006049 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796540 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235992 3.112286 35 H 2.163328 4.173769 3.550873 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743661 3.774722 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154344 5.089974 3.427464 5.639891 6.465344 41 H 5.621765 5.719646 3.427543 5.384585 7.025902 42 H 5.094099 2.876376 3.923199 6.399903 5.613215 43 H 4.949478 5.453520 7.193320 5.796521 3.499383 44 H 6.491990 4.459096 5.035330 7.285575 6.982859 45 H 6.358063 6.877006 8.610095 6.906348 4.863033 46 H 4.554665 5.167865 6.194178 4.613971 3.703123 47 H 8.300483 8.719282 10.425322 8.649506 6.876043 48 H 7.036410 7.468448 8.560284 6.974925 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819229 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749315 4.310694 6.805449 4.513107 4.996265 22 C 6.654342 7.295804 1.373546 8.005632 8.559615 23 C 2.369243 2.387137 8.648403 1.387380 1.386452 24 C 7.910151 7.797610 1.470274 9.262301 9.166516 25 C 4.891063 4.357385 7.234414 5.566046 5.089736 26 C 9.125710 9.157976 2.511752 10.491468 10.523047 27 C 8.103126 7.571873 2.480184 9.406872 8.945056 28 C 10.318576 10.149673 3.780783 11.677297 11.528209 29 C 9.422748 8.738929 3.760231 10.709533 10.101964 30 C 10.458645 9.968730 4.274034 11.783290 11.343959 31 C 11.803162 11.185475 5.703488 13.113493 12.551177 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138074 4.493651 3.601890 5.471380 5.750680 34 H 2.892992 4.130120 4.760261 4.172763 5.125796 35 H 4.573129 3.844169 4.086318 5.594148 4.999559 36 H 3.385463 2.992914 5.344235 4.165921 3.840261 37 H 4.555324 4.623509 4.298512 5.515392 5.570462 38 H 4.028241 2.921367 4.919091 5.086810 4.241243 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673525 4.796425 7.078581 4.364077 5.360501 43 H 7.572296 8.335506 2.219037 8.912428 9.585643 44 H 5.780113 4.911278 7.940754 6.351334 5.550894 45 H 9.253183 9.552981 2.745353 10.620588 10.891498 46 H 7.335054 6.607441 2.664310 8.594665 7.969996 47 H 11.252824 11.181904 4.657736 12.619989 12.558919 48 H 9.759429 8.818166 4.628111 10.992015 10.148722 21 22 23 24 25 21 C 0.000000 22 C 6.867503 0.000000 23 C 5.063311 8.846821 0.000000 24 C 7.786027 2.540563 9.801305 0.000000 25 C 2.087618 7.659418 5.630173 7.912500 0.000000 26 C 8.847617 3.033576 11.104909 1.402817 9.047176 27 C 7.918481 3.774906 9.755230 1.402567 7.686526 28 C 9.873889 4.416549 12.207279 2.425100 9.858126 29 C 9.047794 4.958020 10.988549 2.425083 8.621218 30 C 9.970263 5.223013 12.161129 2.804000 9.669445 31 C 11.190945 6.628981 13.430971 4.233473 10.738307 32 H 4.946817 4.215609 4.831421 5.688059 6.037823 33 H 3.207410 3.818867 6.134439 4.615536 3.868704 34 H 2.649753 4.587627 5.116980 6.016646 4.136121 35 H 6.394346 4.860311 5.746445 4.886338 6.514142 36 H 6.149229 5.780917 4.332971 6.391112 6.576131 37 H 7.005727 4.634507 5.942484 5.357868 7.589636 38 H 3.681414 5.662934 5.141184 5.599656 3.149106 39 H 4.699353 7.278290 3.375277 7.419478 4.306502 40 H 5.019328 8.504632 2.161953 9.976478 6.308731 41 H 5.786034 9.433601 2.144037 9.841827 5.563818 42 H 1.081225 6.933365 5.151050 8.176004 3.147224 43 H 7.604786 1.080540 9.817459 2.949982 8.465619 44 H 3.132855 8.480296 6.223477 8.477148 1.081300 45 H 9.022520 2.738775 11.351464 2.164044 9.449606 46 H 7.295193 4.034306 8.845758 2.145321 6.955693 47 H 10.738632 5.079314 13.199935 3.408909 10.783013 48 H 9.357045 5.899338 11.139340 3.408915 8.699915 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135811 8.077100 7.514723 8.391471 33 H 5.711237 4.899769 6.804192 6.136626 6.993278 34 H 7.054648 6.459511 8.268206 7.765171 8.588262 35 H 6.218228 4.678481 7.157654 5.863348 7.011502 36 H 7.681732 6.358328 8.739058 7.596704 8.708118 37 H 6.509754 5.556578 7.608117 6.806756 7.743827 38 H 6.931562 5.233705 7.778661 6.306049 7.511949 39 H 8.809202 7.014408 9.693009 8.088998 9.378346 40 H 11.146724 10.229915 12.381618 11.560012 12.577647 41 H 11.223118 9.490946 12.155842 10.570249 11.864581 42 H 9.169147 8.471529 10.276750 9.657580 10.504977 43 H 2.928295 4.320993 4.264206 5.322745 5.305434 44 H 9.610197 8.100033 10.308278 8.911124 9.992353 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308649 3.266093 0.000000 34 H 9.947906 2.613179 1.780647 0.000000 35 H 8.253527 3.059570 4.236409 4.734748 0.000000 36 H 9.986887 2.501908 4.709842 4.536120 1.776806 37 H 9.053679 2.480242 4.848699 4.879249 1.774771 38 H 8.676370 4.034271 2.581470 3.457317 3.469740 39 H 10.526389 4.294651 4.527794 4.586462 3.524157 40 H 13.934624 4.494935 6.149071 4.652554 6.469009 41 H 13.009062 5.783253 6.605272 6.127335 5.557048 42 H 11.772453 4.907612 3.594990 2.551401 6.828956 43 H 6.640988 5.149686 4.662025 5.370416 5.916748 44 H 10.962752 6.969926 4.761706 5.188189 7.111027 45 H 4.582913 6.844989 5.921226 7.079220 6.683528 46 H 4.601503 5.562980 4.407060 5.949246 3.821428 47 H 2.673087 8.957345 7.696093 9.110804 8.177094 48 H 2.675443 8.042475 6.624655 8.287367 6.081223 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810022 0.000000 39 H 3.128247 4.679206 2.436522 0.000000 40 H 4.977235 6.168502 6.063164 4.950504 0.000000 41 H 4.501198 6.270266 4.793162 2.503316 4.298257 42 H 6.415363 7.181844 4.510657 5.360607 4.650392 43 H 6.817140 5.595819 6.657950 8.339776 9.342865 44 H 7.260024 8.336292 3.674932 4.696777 7.128554 45 H 7.993398 6.720372 7.462414 9.316086 11.186727 46 H 5.525596 4.944534 4.318978 5.993804 9.470395 47 H 9.725531 8.521653 8.810702 10.751657 13.286369 48 H 7.841944 7.221241 6.389116 8.062073 11.900640 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478926 7.598371 0.000000 44 H 5.837693 4.163680 9.288343 0.000000 45 H 11.662566 9.220942 2.269540 10.095485 0.000000 46 H 8.469996 7.912980 4.787388 7.344905 4.295206 47 H 13.207957 11.094191 4.716703 11.239950 2.456075 48 H 10.513083 10.057331 6.343996 8.869106 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740794 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379192174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1316 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2421 917. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000099 -0.000000945 -0.000000676 2 9 0.000000107 -0.000000831 -0.000000229 3 9 0.000000065 0.000000173 -0.000000144 4 8 -0.000000083 0.000000443 0.000000105 5 7 -0.000000054 -0.000000327 0.000000701 6 7 0.000000039 -0.000000059 -0.000000345 7 7 -0.000000232 0.000000077 0.000001088 8 7 -0.000000252 -0.000000325 0.000001446 9 7 -0.000000091 0.000001046 0.000000150 10 6 0.000000102 -0.000000024 0.000000064 11 6 0.000000119 -0.000000124 -0.000000470 12 6 -0.000000023 -0.000000390 0.000000372 13 6 0.000000068 0.000000045 -0.000000118 14 6 0.000000131 0.000000299 -0.000000892 15 6 0.000000123 -0.000000277 -0.000000497 16 6 -0.000000037 -0.000000437 -0.000000047 17 6 -0.000000125 0.000000480 -0.000000074 18 6 0.000000028 -0.000000250 -0.000000484 19 6 0.000000008 -0.000000334 -0.000000261 20 6 -0.000000103 0.000000496 0.000000063 21 6 -0.000000039 -0.000000769 0.000001228 22 6 0.000000175 -0.000000742 -0.000000502 23 6 0.000000055 0.000000145 -0.000000225 24 6 0.000000040 0.000000009 -0.000000298 25 6 -0.000000049 -0.000000104 0.000001496 26 6 0.000000070 -0.000000214 -0.000000343 27 6 -0.000000045 0.000000500 -0.000000110 28 6 0.000000020 0.000000038 -0.000000200 29 6 -0.000000066 0.000000770 0.000000012 30 6 -0.000000029 0.000000555 -0.000000075 31 6 -0.000000078 0.000000816 0.000000064 32 1 0.000000111 -0.000000472 -0.000000659 33 1 -0.000000056 -0.000000446 0.000000424 34 1 0.000000019 -0.000000830 0.000000261 35 1 0.000000044 0.000000614 -0.000000729 36 1 0.000000073 0.000000417 -0.000000907 37 1 0.000000143 0.000000213 -0.000001236 38 1 -0.000000070 0.000000437 0.000000501 39 1 -0.000000062 0.000000782 0.000000147 40 1 0.000000099 -0.000000663 -0.000000311 41 1 -0.000000059 0.000000877 0.000000096 42 1 -0.000000113 -0.000001031 0.000001057 43 1 0.000000176 -0.000001025 -0.000000536 44 1 -0.000000272 0.000000280 0.000001776 45 1 0.000000106 -0.000000605 -0.000000476 46 1 -0.000000029 0.000000678 -0.000000063 47 1 0.000000053 -0.000000128 -0.000000275 48 1 -0.000000108 0.000001162 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001776 RMS 0.000000495 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 0.000000034 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 61 DE= -6.37D-12 DEPred=-1.41D-11 R= 4.50D-01 Trust test= 4.50D-01 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 ITU= 0 Eigenvalues --- 0.00097 0.00266 0.00299 0.00369 0.00526 Eigenvalues --- 0.00566 0.00961 0.01281 0.01478 0.01501 Eigenvalues --- 0.01799 0.01925 0.02004 0.02050 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02168 0.02175 Eigenvalues --- 0.02190 0.02202 0.02208 0.02228 0.02238 Eigenvalues --- 0.02246 0.02263 0.02271 0.02287 0.02465 Eigenvalues --- 0.02506 0.02561 0.02874 0.03143 0.03888 Eigenvalues --- 0.04868 0.04908 0.05485 0.05608 0.05653 Eigenvalues --- 0.05704 0.05836 0.06231 0.06414 0.06520 Eigenvalues --- 0.06949 0.08210 0.08291 0.09315 0.12471 Eigenvalues --- 0.14469 0.15044 0.15380 0.15968 0.15993 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16043 0.16073 0.16219 0.16738 0.17741 Eigenvalues --- 0.17879 0.18823 0.19972 0.22033 0.22187 Eigenvalues --- 0.22718 0.23000 0.23233 0.24001 0.24120 Eigenvalues --- 0.24486 0.24630 0.24798 0.24943 0.25050 Eigenvalues --- 0.25145 0.25740 0.25828 0.26458 0.27133 Eigenvalues --- 0.27360 0.28286 0.28988 0.29830 0.31004 Eigenvalues --- 0.32171 0.32946 0.33848 0.34447 0.34482 Eigenvalues --- 0.34494 0.34551 0.34819 0.34930 0.35208 Eigenvalues --- 0.35397 0.35419 0.35478 0.35517 0.35583 Eigenvalues --- 0.35605 0.35666 0.35889 0.35925 0.36067 Eigenvalues --- 0.36343 0.41303 0.41930 0.42352 0.42522 Eigenvalues --- 0.43023 0.44558 0.44843 0.45577 0.46329 Eigenvalues --- 0.46631 0.46712 0.47400 0.47582 0.47629 Eigenvalues --- 0.48375 0.49338 0.49681 0.50635 0.52237 Eigenvalues --- 0.53259 0.53923 0.55565 0.56684 0.60897 Eigenvalues --- 0.63433 0.66215 1.26392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.70345970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58237 0.41763 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 -0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 -0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 -0.00000 0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 0.00000 2.19756 R16 2.95270 -0.00000 -0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 0.00000 2.89330 R20 2.84450 -0.00000 -0.00000 0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 -0.00000 0.00000 2.06878 R22 2.06572 -0.00000 -0.00000 0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 -0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 -0.00000 0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R28 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 -0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 -0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 -0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 -0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 -0.00000 0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 -0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 -0.00000 0.00000 2.04192 R40 2.65094 0.00000 -0.00000 0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 -0.00000 0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 -0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 -0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 -0.00000 -0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 -0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 -0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 -0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 -0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 -0.00000 0.00000 -0.00000 1.93258 A12 1.91911 0.00000 -0.00000 0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 -0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 -0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 -0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 -0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 0.00000 1.94748 A22 1.89352 0.00000 -0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 -0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 -0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 -0.00000 0.00000 2.15026 A28 2.10414 -0.00000 -0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 -0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 -0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 -0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 -0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 0.00000 0.00000 -0.00000 0.00000 1.98156 A37 2.10983 -0.00000 -0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 -0.00000 -0.00000 0.00000 -0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 0.00000 0.00000 -0.00000 0.00000 2.04138 A41 2.15885 -0.00000 -0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 0.00000 0.00000 -0.00000 0.00000 2.13419 A43 2.05265 -0.00000 -0.00000 0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 -0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 0.00000 0.00000 -0.00000 0.00000 2.07469 A47 2.20897 -0.00000 -0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 A49 2.11130 -0.00000 -0.00000 0.00000 0.00000 2.11130 A50 2.12248 0.00000 -0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 -0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 0.00000 2.09297 A54 1.92886 -0.00000 -0.00000 -0.00000 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2.07121 -0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A75 2.09232 -0.00000 -0.00000 0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 -0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 -0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 0.00000 -0.00000 0.00000 0.00000 2.09514 A83 2.09827 0.00000 -0.00000 0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.12353 -0.00000 -0.00000 0.00000 0.00000 3.12353 D3 -0.00456 0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D4 3.13224 -0.00000 -0.00000 -0.00000 -0.00000 3.13224 D5 -2.78680 -0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 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0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D119 3.13656 -0.00000 -0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 -0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.162729D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735708 2.573461 2 9 0 -3.567714 -1.080805 1.756219 3 9 0 -7.015165 -1.102655 -1.407336 4 8 0 -0.869542 0.254842 -1.276628 5 7 0 -2.101417 2.039941 0.701062 6 7 0 1.542118 -1.029967 0.243575 7 7 0 -1.792112 2.733227 -0.416283 8 7 0 -3.458194 3.759789 0.705548 9 7 0 8.625541 0.996957 -1.659498 10 6 0 -1.554068 -0.222826 -0.148141 11 6 0 -0.890934 -1.577606 0.259573 12 6 0 -1.412766 0.801642 1.002534 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803683 -2.531189 -0.935100 15 6 0 0.471257 -1.400486 0.875062 16 6 0 -3.968250 -0.876545 0.479094 17 6 0 -3.517114 -0.278008 -1.770392 18 6 0 2.642941 -0.980765 1.068927 19 6 0 -5.306171 -1.098203 0.197456 20 6 0 -4.851311 -0.488157 -2.104649 21 6 0 -3.097139 2.664155 1.352009 22 6 0 2.394492 -1.330949 2.373639 23 6 0 -5.726274 -0.895029 -1.109087 24 6 0 3.935804 -0.567073 0.504064 25 6 0 -2.635857 3.752550 -0.368679 26 6 0 5.120704 -0.612690 1.253614 27 6 0 3.993201 -0.111793 -0.821311 28 6 0 6.326433 -0.211311 0.702663 29 6 0 5.194626 0.291261 -1.382641 30 6 0 6.371504 0.245295 -0.622808 31 6 0 7.614130 0.659699 -1.195126 32 1 0 -1.539167 -2.019391 1.023182 33 1 0 -0.350886 1.020551 1.141934 34 1 0 -1.825747 0.413257 1.933568 35 1 0 -0.142107 -2.116919 -1.697053 36 1 0 -1.792070 -2.691352 -1.373493 37 1 0 -0.407289 -3.498343 -0.614852 38 1 0 -1.043318 1.214378 -1.337372 39 1 0 -2.808359 0.031750 -2.530126 40 1 0 -5.993343 -1.417638 0.971680 41 1 0 -5.213280 -0.341958 -3.116036 42 1 0 -3.514939 2.294111 2.278053 43 1 0 3.077211 -1.367804 3.210360 44 1 0 -2.648519 4.514073 -1.136229 45 1 0 5.108003 -0.972509 2.277383 46 1 0 3.076948 -0.079026 -1.400293 47 1 0 7.237930 -0.251445 1.289564 48 1 0 5.229521 0.643761 -2.408131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741262 4.679046 0.000000 4 O 4.623869 4.273435 6.295122 0.000000 5 N 5.083526 3.605890 6.202109 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126956 4.786333 7 N 5.943731 4.734910 6.555643 2.780957 1.350842 8 N 7.164148 4.954519 6.384331 4.786940 2.190603 9 N 9.356669 12.831980 15.783017 9.531733 11.033028 10 C 3.868394 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680461 2.958961 6.389107 2.405964 1.448624 13 C 5.015973 2.373148 4.138111 2.419064 2.917139 14 C 3.915309 4.121490 6.391104 2.807659 5.025572 15 C 1.752095 4.146314 7.832276 3.027808 4.299473 16 C 5.225327 1.353957 3.590743 3.736922 3.469903 17 C 6.255215 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249369 9.971246 4.400670 5.636394 19 C 6.528649 2.335011 2.344363 4.866963 4.513536 20 C 7.397160 4.111588 2.355019 4.134266 4.671746 21 C 5.965238 3.795992 6.095389 4.204368 1.343442 22 C 1.713746 5.999306 10.143447 5.147144 5.862901 23 C 7.489789 3.592197 1.339141 4.993808 5.003026 24 C 3.981608 7.624605 11.129421 5.190160 6.579011 25 C 7.083933 5.361425 6.620435 4.022214 2.088780 26 C 4.709848 8.715524 12.433826 6.560319 7.713677 27 C 4.973598 8.046744 11.068394 4.897755 6.640177 28 C 6.084225 9.988000 13.536794 7.477763 8.723348 29 C 6.292201 9.408168 12.289125 6.065204 7.786652 30 C 6.770533 10.305647 13.477216 7.270510 8.761494 31 C 8.196129 11.695017 14.736593 8.493717 9.994621 32 H 2.772039 2.352295 6.060889 3.302977 4.110725 33 H 3.292267 3.891147 7.444420 2.589354 2.073134 34 H 3.408379 2.301765 6.355288 3.353323 2.059409 35 H 4.377551 4.973269 6.953530 2.516182 5.183565 36 H 4.786385 3.942318 5.459471 3.088770 5.175385 37 H 3.819868 4.631928 7.073286 3.839013 5.939216 38 H 5.213669 4.605513 6.405973 0.977035 2.440562 39 H 6.462996 4.493011 4.499415 2.319492 3.869518 40 H 6.929775 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754751 5.470592 42 H 5.868727 3.415428 6.113238 4.877755 2.132966 43 H 2.449010 6.808225 11.101778 6.192164 6.687862 44 H 8.019488 6.365048 7.119601 4.617957 3.129902 45 H 4.442810 8.692031 12.671436 7.061758 7.970909 46 H 4.898034 7.424195 10.143895 3.962517 5.976720 47 H 6.786612 10.847467 14.530950 8.518965 9.634323 48 H 7.114955 9.884699 12.409024 6.215314 8.084495 6 7 8 9 10 6 N 0.000000 7 N 5.070911 0.000000 8 N 6.939618 2.255696 0.000000 9 N 7.609534 10.634271 12.619166 0.000000 10 C 3.223552 2.977720 4.496188 10.363229 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558392 2.426513 3.608685 10.387116 1.547111 13 C 4.667687 3.429263 4.403600 11.811612 1.535048 14 C 3.024190 5.381472 7.022433 10.093704 2.551651 15 C 1.297229 4.886512 6.488279 8.869278 2.556515 16 C 5.517532 4.309029 4.669801 12.910738 2.578574 17 C 5.497030 3.725155 4.736830 12.209911 2.547212 18 C 1.376750 5.972377 7.734905 6.866382 4.435157 19 C 6.848784 5.234992 5.222381 14.210228 3.868332 20 C 6.832543 4.752536 5.280439 13.565739 3.843193 21 C 6.033065 2.198800 1.322379 12.217609 3.600858 22 C 2.313936 6.467522 7.934234 7.778902 4.814399 23 C 7.394418 5.396466 5.486750 14.486448 4.333887 24 C 2.451910 6.674433 8.569338 5.396371 5.539186 25 C 6.379875 1.324081 1.352869 11.665273 4.125836 26 C 3.741735 7.859437 9.644503 4.833329 6.831508 27 C 2.825745 6.459724 8.534854 4.836369 5.589068 28 C 4.875513 8.708221 10.559761 3.510786 7.926304 29 C 4.210824 7.464017 9.553142 3.513664 6.879909 30 C 5.069505 8.536807 10.523267 2.592375 7.953561 31 C 6.464841 9.663514 11.654161 1.162900 9.269892 32 H 3.328823 4.972265 6.097744 10.936929 2.144730 33 H 2.931746 2.727349 4.165239 9.403448 2.158223 34 H 4.035032 3.302301 3.920739 11.067080 2.193609 35 H 2.790003 5.280796 7.162725 9.304263 2.824952 36 H 4.061024 5.508385 6.979656 11.054956 2.766180 37 H 3.260362 6.386676 7.983230 10.143522 3.501704 38 H 3.771069 1.927694 4.060083 9.676667 1.934087 39 H 5.267572 3.577579 4.978971 11.507550 2.704053 40 H 7.580474 6.066833 5.770923 15.048759 4.731673 41 H 7.575998 5.333838 5.874451 13.979527 4.713006 42 H 6.384545 3.228064 2.150396 12.828802 4.008291 43 H 3.357448 7.326752 8.676279 7.751876 5.834317 44 H 7.085315 2.103133 2.148642 11.821521 4.961084 45 H 4.105510 8.282506 9.911864 5.634794 7.129403 46 H 2.441781 5.708309 7.866330 5.657898 4.799466 47 H 5.843155 9.662289 11.438449 3.490120 8.908818 48 H 4.840439 7.591881 9.740689 3.495448 7.202472 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487820 17 C 3.564623 3.644591 1.396942 3.624534 4.915840 18 C 3.674173 4.430592 5.906457 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858860 5.824877 20 C 4.739307 4.810588 2.442033 4.682426 6.167719 21 C 4.904416 2.535390 3.620227 6.122288 5.429755 22 C 3.914605 4.574176 6.191599 4.755697 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543380 7.039906 5.328385 3.582639 25 C 5.643583 3.476210 4.234972 6.569861 6.144496 26 C 6.169195 6.689515 8.337945 6.600718 4.730886 27 C 5.212647 5.777998 7.045885 5.373689 4.116127 28 C 7.358904 7.810966 9.438496 7.674807 5.977202 29 C 6.574463 7.043237 8.314346 6.644264 5.501768 30 C 7.539533 7.971582 9.434575 7.699981 6.305959 31 C 8.913910 9.291647 10.732741 9.006052 7.716909 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831465 4.235992 3.112286 35 H 2.163328 4.173769 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154344 5.089974 3.427464 5.639891 6.465345 41 H 5.621765 5.719646 3.427543 5.384585 7.025903 42 H 5.094100 2.876376 3.923200 6.399904 5.613215 43 H 4.949479 5.453521 7.193320 5.796521 3.499383 44 H 6.491989 4.459096 5.035331 7.285575 6.982858 45 H 6.358061 6.877011 8.610097 6.906343 4.863032 46 H 4.554666 5.167851 6.194174 4.613980 3.703123 47 H 8.300482 8.719284 10.425323 8.649503 6.876043 48 H 7.036411 7.468436 8.560280 6.974932 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819229 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749317 4.310695 6.805447 4.513109 4.996266 22 C 6.654342 7.295804 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797609 1.470274 9.262300 9.166516 25 C 4.891065 4.357386 7.234411 5.566048 5.089738 26 C 9.125710 9.157976 2.511752 10.491468 10.523047 27 C 8.103123 7.571870 2.480184 9.406870 8.945055 28 C 10.318576 10.149673 3.780783 11.677297 11.528209 29 C 9.422745 8.738926 3.760231 10.709531 10.101962 30 C 10.458643 9.968729 4.274034 11.783289 11.343958 31 C 11.803160 11.185474 5.703488 13.113492 12.551176 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138074 4.493651 3.601888 5.471380 5.750680 34 H 2.892992 4.130119 4.760260 4.172762 5.125795 35 H 4.573129 3.844170 4.086317 5.594149 4.999560 36 H 3.385463 2.992914 5.344235 4.165922 3.840262 37 H 4.555324 4.623509 4.298513 5.515393 5.570462 38 H 4.028242 2.921368 4.919089 5.086810 4.241244 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673527 4.796426 7.078579 4.364079 5.360502 43 H 7.572297 8.335507 2.219037 8.912428 9.585644 44 H 5.780115 4.911279 7.940751 6.351336 5.550895 45 H 9.253185 9.552982 2.745353 10.620589 10.891498 46 H 7.335049 6.607437 2.664310 8.594661 7.969993 47 H 11.252825 11.181905 4.657736 12.619990 12.558919 48 H 9.759425 8.818163 4.628111 10.992011 10.148720 21 22 23 24 25 21 C 0.000000 22 C 6.867503 0.000000 23 C 5.063312 8.846821 0.000000 24 C 7.786022 2.540563 9.801305 0.000000 25 C 2.087619 7.659418 5.630175 7.912494 0.000000 26 C 8.847618 3.033576 11.104909 1.402817 9.047176 27 C 7.918468 3.774906 9.755228 1.402566 7.686510 28 C 9.873888 4.416549 12.207278 2.425100 9.858124 29 C 9.047779 4.958020 10.988547 2.425083 8.621201 30 C 9.970255 5.223012 12.161128 2.804000 9.669435 31 C 11.190935 6.628981 13.430970 4.233473 10.738295 32 H 4.946818 4.215609 4.831421 5.688060 6.037823 33 H 3.207409 3.818867 6.134439 4.615533 3.868703 34 H 2.649753 4.587628 5.116979 6.016644 4.136121 35 H 6.394346 4.860311 5.746446 4.886338 6.514142 36 H 6.149229 5.780917 4.332972 6.391113 6.576131 37 H 7.005727 4.634506 5.942484 5.357870 7.589636 38 H 3.681414 5.662935 5.141185 5.599653 3.149106 39 H 4.699353 7.278291 3.375277 7.419477 4.306503 40 H 5.019330 8.504632 2.161953 9.976477 6.308733 41 H 5.786035 9.433601 2.144037 9.841827 5.563819 42 H 1.081225 6.933366 5.151051 8.176001 3.147224 43 H 7.604786 1.080540 9.817459 2.949981 8.465618 44 H 3.132855 8.480296 6.223479 8.477142 1.081300 45 H 9.022528 2.738775 11.351465 2.164044 9.449614 46 H 7.295174 4.034305 8.845755 2.145321 6.955670 47 H 10.738634 5.079315 13.199936 3.408909 10.783015 48 H 9.357025 5.899338 11.139337 3.408915 8.699891 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135811 8.077100 7.514723 8.391472 33 H 5.711239 4.899758 6.804192 6.136615 6.993272 34 H 7.054650 6.459504 8.268207 7.765163 8.588258 35 H 6.218226 4.678486 7.157652 5.863353 7.011504 36 H 7.681730 6.358332 8.739057 7.596709 8.708120 37 H 6.509752 5.556587 7.608116 6.806765 7.743831 38 H 6.931562 5.233696 7.778660 6.306040 7.511944 39 H 8.809202 7.014405 9.693009 8.088995 9.378345 40 H 11.146725 10.229912 12.381618 11.560009 12.577645 41 H 11.223118 9.490945 12.155842 10.570248 11.864580 42 H 9.169149 8.471517 10.276750 9.657567 10.504969 43 H 2.928295 4.320992 4.264206 5.322744 5.305433 44 H 9.610197 8.100016 10.308276 8.911105 9.992341 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308643 3.266092 0.000000 34 H 9.947901 2.613179 1.780647 0.000000 35 H 8.253530 3.059570 4.236409 4.734748 0.000000 36 H 9.986889 2.501908 4.709842 4.536120 1.776806 37 H 9.053684 2.480242 4.848699 4.879249 1.774771 38 H 8.676365 4.034271 2.581471 3.457317 3.469739 39 H 10.526387 4.294651 4.527795 4.586462 3.524158 40 H 13.934622 4.494935 6.149071 4.652554 6.469010 41 H 13.009061 5.783253 6.605272 6.127335 5.557049 42 H 11.772444 4.907613 3.594990 2.551402 6.828956 43 H 6.640987 5.149686 4.662025 5.370417 5.916747 44 H 10.962739 6.969926 4.761706 5.188189 7.111026 45 H 4.582913 6.844988 5.921233 7.079226 6.683523 46 H 4.601503 5.562982 4.407044 5.949234 3.821438 47 H 2.673087 8.957344 7.696096 9.110807 8.177091 48 H 2.675443 8.042476 6.624641 8.287357 6.081231 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679206 2.436522 0.000000 40 H 4.977236 6.168502 6.063165 4.950504 0.000000 41 H 4.501198 6.270266 4.793163 2.503316 4.298257 42 H 6.415364 7.181845 4.510658 5.360607 4.650395 43 H 6.817140 5.595819 6.657950 8.339776 9.342865 44 H 7.260024 8.336292 3.674931 4.696778 7.128557 45 H 7.993393 6.720365 7.462418 9.316087 11.186728 46 H 5.525604 4.944548 4.318963 5.993800 9.470391 47 H 9.725529 8.521650 8.810703 10.751658 13.286370 48 H 7.841951 7.221253 6.389103 8.062069 11.900637 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478926 7.598372 0.000000 44 H 5.837694 4.163681 9.288342 0.000000 45 H 11.662566 9.220951 2.269542 10.095493 0.000000 46 H 8.469994 7.912963 4.787387 7.344881 4.295206 47 H 13.207957 11.094194 4.716703 11.239951 2.456075 48 H 10.513081 10.057313 6.343994 8.869080 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380067779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1279 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3090 380. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000124 -0.000000911 -0.000000645 2 9 0.000000110 -0.000000834 -0.000000243 3 9 0.000000053 0.000000167 -0.000000153 4 8 -0.000000068 0.000000439 0.000000138 5 7 -0.000000026 -0.000000352 0.000000729 6 7 0.000000021 -0.000000035 -0.000000369 7 7 -0.000000203 0.000000088 0.000001150 8 7 -0.000000217 -0.000000318 0.000001483 9 7 -0.000000078 0.000001049 0.000000145 10 6 0.000000061 -0.000000012 0.000000018 11 6 0.000000117 -0.000000155 -0.000000491 12 6 -0.000000022 -0.000000410 0.000000372 13 6 0.000000051 0.000000036 -0.000000076 14 6 0.000000110 0.000000290 -0.000000881 15 6 0.000000109 -0.000000289 -0.000000500 16 6 0.000000001 -0.000000405 -0.000000105 17 6 -0.000000095 0.000000476 -0.000000034 18 6 0.000000049 -0.000000250 -0.000000443 19 6 0.000000030 -0.000000342 -0.000000248 20 6 -0.000000070 0.000000513 0.000000037 21 6 -0.000000077 -0.000000738 0.000001155 22 6 0.000000150 -0.000000766 -0.000000504 23 6 0.000000024 0.000000131 -0.000000181 24 6 0.000000040 0.000000015 -0.000000301 25 6 -0.000000142 -0.000000091 0.000001472 26 6 0.000000111 -0.000000201 -0.000000338 27 6 -0.000000001 0.000000513 -0.000000148 28 6 0.000000043 0.000000091 -0.000000316 29 6 0.000000030 0.000000762 0.000000050 30 6 0.000000013 0.000000562 -0.000000086 31 6 -0.000000260 0.000000754 0.000000147 32 1 0.000000118 -0.000000462 -0.000000666 33 1 -0.000000044 -0.000000452 0.000000421 34 1 0.000000026 -0.000000822 0.000000251 35 1 0.000000048 0.000000613 -0.000000735 36 1 0.000000084 0.000000412 -0.000000907 37 1 0.000000147 0.000000208 -0.000001241 38 1 -0.000000102 0.000000418 0.000000527 39 1 -0.000000073 0.000000785 0.000000141 40 1 0.000000097 -0.000000664 -0.000000313 41 1 -0.000000066 0.000000880 0.000000081 42 1 -0.000000085 -0.000001027 0.000001024 43 1 0.000000171 -0.000001034 -0.000000539 44 1 -0.000000270 0.000000283 0.000001783 45 1 0.000000101 -0.000000589 -0.000000462 46 1 -0.000000039 0.000000660 -0.000000073 47 1 0.000000016 -0.000000116 -0.000000270 48 1 -0.000000118 0.000001130 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000494 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 0.000000022 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 62 DE= 0.00D+00 DEPred=-4.16D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= -1 0 Eigenvalues --- 0.00094 0.00247 0.00306 0.00362 0.00530 Eigenvalues --- 0.00609 0.00961 0.01303 0.01480 0.01502 Eigenvalues --- 0.01799 0.01927 0.02009 0.02052 0.02063 Eigenvalues --- 0.02126 0.02134 0.02164 0.02167 0.02175 Eigenvalues --- 0.02190 0.02202 0.02206 0.02229 0.02241 Eigenvalues --- 0.02247 0.02264 0.02272 0.02287 0.02463 Eigenvalues --- 0.02506 0.02561 0.02877 0.03138 0.03888 Eigenvalues --- 0.04867 0.04908 0.05488 0.05612 0.05657 Eigenvalues --- 0.05712 0.05834 0.06231 0.06424 0.06517 Eigenvalues --- 0.06950 0.08201 0.08298 0.09317 0.12517 Eigenvalues --- 0.14486 0.15110 0.15357 0.15972 0.15992 Eigenvalues --- 0.15999 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16042 0.16075 0.16229 0.16755 0.17732 Eigenvalues --- 0.17880 0.18814 0.19886 0.22033 0.22196 Eigenvalues --- 0.22717 0.22999 0.23258 0.24035 0.24129 Eigenvalues --- 0.24498 0.24630 0.24800 0.24942 0.25044 Eigenvalues --- 0.25133 0.25743 0.25834 0.26455 0.27184 Eigenvalues --- 0.27397 0.28299 0.28975 0.29835 0.31001 Eigenvalues --- 0.32149 0.32937 0.33843 0.34456 0.34482 Eigenvalues --- 0.34512 0.34546 0.34818 0.34963 0.35212 Eigenvalues --- 0.35396 0.35419 0.35478 0.35516 0.35584 Eigenvalues --- 0.35604 0.35670 0.35894 0.35929 0.36072 Eigenvalues --- 0.36321 0.41331 0.41940 0.42375 0.42646 Eigenvalues --- 0.43026 0.44472 0.44896 0.45584 0.46316 Eigenvalues --- 0.46642 0.46906 0.47435 0.47597 0.47641 Eigenvalues --- 0.48404 0.49320 0.49725 0.50633 0.52232 Eigenvalues --- 0.53238 0.53951 0.55581 0.56701 0.60969 Eigenvalues --- 0.63528 0.66134 1.26435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.97126101D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.36056258D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 -0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.175868D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735705 2.573461 2 9 0 -3.567715 -1.080809 1.756218 3 9 0 -7.015163 -1.102655 -1.407342 4 8 0 -0.869541 0.254846 -1.276625 5 7 0 -2.101420 2.039941 0.701067 6 7 0 1.542118 -1.029967 0.243575 7 7 0 -1.792114 2.733229 -0.416277 8 7 0 -3.458198 3.759788 0.705554 9 7 0 8.625543 0.996950 -1.659502 10 6 0 -1.554068 -0.222825 -0.148140 11 6 0 -0.890933 -1.577605 0.259573 12 6 0 -1.412768 0.801641 1.002537 13 6 0 -3.035295 -0.462271 -0.472184 14 6 0 -0.803683 -2.531187 -0.935101 15 6 0 0.471257 -1.400485 0.875062 16 6 0 -3.968250 -0.876547 0.479092 17 6 0 -3.517113 -0.278005 -1.770392 18 6 0 2.642942 -0.980764 1.068927 19 6 0 -5.306170 -1.098205 0.197452 20 6 0 -4.851309 -0.488154 -2.104651 21 6 0 -3.097143 2.664153 1.352013 22 6 0 2.394492 -1.330947 2.373639 23 6 0 -5.726273 -0.895028 -1.109091 24 6 0 3.935805 -0.567073 0.504063 25 6 0 -2.635860 3.752551 -0.368673 26 6 0 5.120703 -0.612679 1.253617 27 6 0 3.993204 -0.111806 -0.821316 28 6 0 6.326432 -0.211302 0.702665 29 6 0 5.194629 0.291247 -1.382647 30 6 0 6.371505 0.245292 -0.622810 31 6 0 7.614131 0.659694 -1.195130 32 1 0 -1.539166 -2.019391 1.023182 33 1 0 -0.350888 1.020551 1.141939 34 1 0 -1.825749 0.413255 1.933570 35 1 0 -0.142107 -2.116916 -1.697054 36 1 0 -1.792069 -2.691350 -1.373495 37 1 0 -0.407287 -3.498341 -0.614854 38 1 0 -1.043318 1.214381 -1.337368 39 1 0 -2.808357 0.031755 -2.530125 40 1 0 -5.993343 -1.417641 0.971675 41 1 0 -5.213277 -0.341954 -3.116038 42 1 0 -3.514943 2.294106 2.278056 43 1 0 3.077212 -1.367802 3.210360 44 1 0 -2.648522 4.514075 -1.136221 45 1 0 5.108001 -0.972486 2.277389 46 1 0 3.076952 -0.079047 -1.400301 47 1 0 7.237927 -0.251426 1.289569 48 1 0 5.229525 0.643736 -2.408140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623866 4.273435 6.295122 0.000000 5 N 5.083523 3.605890 6.202109 2.935192 0.000000 6 N 2.562773 5.329266 8.715381 3.126956 4.786335 7 N 5.943728 4.734910 6.555643 2.780957 1.350842 8 N 7.164146 4.954519 6.384330 4.786940 2.190603 9 N 9.356669 12.831982 15.783016 9.531733 11.033034 10 C 3.868393 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680459 2.958961 6.389107 2.405963 1.448624 13 C 5.015972 2.373148 4.138111 2.419064 2.917139 14 C 3.915311 4.121489 6.391103 2.807660 5.025572 15 C 1.752095 4.146315 7.832277 3.027807 4.299474 16 C 5.225328 1.353957 3.590743 3.736922 3.469903 17 C 6.255215 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249371 9.971246 4.400668 5.636395 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397160 4.111588 2.355019 4.134266 4.671746 21 C 5.965236 3.795992 6.095388 4.204367 1.343442 22 C 1.713746 5.999308 10.143448 5.147142 5.862901 23 C 7.489789 3.592197 1.339141 4.993808 5.003026 24 C 3.981609 7.624607 11.129421 5.190159 6.579013 25 C 7.083930 5.361425 6.620435 4.022213 2.088780 26 C 4.709848 8.715525 12.433825 6.560316 7.713673 27 C 4.973598 8.046748 11.068394 4.897757 6.640188 28 C 6.084225 9.988001 13.536793 7.477760 8.723346 29 C 6.292201 9.408171 12.289125 6.065206 7.786663 30 C 6.770533 10.305650 13.477215 7.270509 8.761499 31 C 8.196129 11.695020 14.736592 8.493717 9.994627 32 H 2.772039 2.352295 6.060890 3.302977 4.110725 33 H 3.292263 3.891147 7.444420 2.589354 2.073134 34 H 3.408378 2.301766 6.355288 3.353323 2.059409 35 H 4.377552 4.973268 6.953528 2.516182 5.183565 36 H 4.786386 3.942316 5.459469 3.088771 5.175385 37 H 3.819870 4.631927 7.073285 3.839014 5.939216 38 H 5.213667 4.605513 6.405972 0.977034 2.440562 39 H 6.462995 4.493011 4.499415 2.319492 3.869518 40 H 6.929777 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754751 5.470591 42 H 5.868725 3.415429 6.113238 4.877755 2.132966 43 H 2.449010 6.808227 11.101779 6.192162 6.687861 44 H 8.019485 6.365049 7.119601 4.617956 3.129902 45 H 4.442810 8.692031 12.671435 7.061753 7.970900 46 H 4.898035 7.424200 10.143895 3.962523 5.976737 47 H 6.786612 10.847467 14.530949 8.518961 9.634319 48 H 7.114955 9.884704 12.409023 6.215318 8.084510 6 7 8 9 10 6 N 0.000000 7 N 5.070912 0.000000 8 N 6.939621 2.255696 0.000000 9 N 7.609533 10.634276 12.619173 0.000000 10 C 3.223553 2.977720 4.496187 10.363231 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558394 2.426513 3.608685 10.387121 1.547112 13 C 4.667687 3.429263 4.403600 11.811612 1.535048 14 C 3.024189 5.381473 7.022433 10.093701 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556515 16 C 5.517533 4.309029 4.669800 12.910739 2.578574 17 C 5.497029 3.725155 4.736829 12.209909 2.547212 18 C 1.376750 5.972377 7.734906 6.866381 4.435157 19 C 6.848784 5.234992 5.222381 14.210228 3.868332 20 C 6.832543 4.752535 5.280438 13.565737 3.843193 21 C 6.033067 2.198800 1.322379 12.217616 3.600858 22 C 2.313936 6.467520 7.934233 7.778902 4.814398 23 C 7.394418 5.396466 5.486749 14.486447 4.333887 24 C 2.451910 6.674434 8.569341 5.396371 5.539186 25 C 6.379877 1.324081 1.352869 11.665280 4.125836 26 C 3.741735 7.859432 9.644500 4.833329 6.831507 27 C 2.825745 6.459735 8.534867 4.836368 5.589072 28 C 4.875513 8.708218 10.559760 3.510786 7.926303 29 C 4.210824 7.464028 9.553155 3.513664 6.879912 30 C 5.069505 8.536811 10.523273 2.592375 7.953562 31 C 6.464840 9.663519 11.654168 1.162900 9.269892 32 H 3.328823 4.972265 6.097743 10.936929 2.144730 33 H 2.931749 2.727349 4.165240 9.403453 2.158223 34 H 4.035035 3.302301 3.920739 11.067085 2.193609 35 H 2.790002 5.280797 7.162725 9.304260 2.824952 36 H 4.061024 5.508386 6.979656 11.054953 2.766180 37 H 3.260360 6.386676 7.983230 10.143517 3.501704 38 H 3.771069 1.927694 4.060082 9.676668 1.934087 39 H 5.267571 3.577578 4.978969 11.507548 2.704053 40 H 7.580475 6.066833 5.770923 15.048760 4.731673 41 H 7.575997 5.333837 5.874449 13.979524 4.713006 42 H 6.384548 3.228064 2.150396 12.828810 4.008291 43 H 3.357448 7.326750 8.676278 7.751876 5.834316 44 H 7.085316 2.103133 2.148642 11.821528 4.961084 45 H 4.105511 8.282496 9.911853 5.634793 7.129400 46 H 2.441780 5.708327 7.866350 5.657898 4.799472 47 H 5.843155 9.662283 11.438444 3.490120 8.908816 48 H 4.840438 7.591898 9.740708 3.495447 7.202477 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078116 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840868 4.487820 17 C 3.564623 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430594 5.906457 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858859 5.824878 20 C 4.739307 4.810588 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574175 6.191599 4.755698 2.439139 23 C 5.071455 5.093524 2.798980 5.190297 6.527000 24 C 4.937444 5.543383 7.039906 5.328384 3.582639 25 C 5.643583 3.476210 4.234972 6.569861 6.144496 26 C 6.169196 6.689513 8.337944 6.600720 4.730887 27 C 5.212646 5.778006 7.045886 5.373683 4.116127 28 C 7.358904 7.810966 9.438495 7.674808 5.977202 29 C 6.574463 7.043245 8.314348 6.644259 5.501767 30 C 7.539533 7.971586 9.434575 7.699979 6.305959 31 C 8.913909 9.291652 10.732741 9.006049 7.716908 32 H 1.094751 2.823938 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139319 2.570712 34 H 2.763995 1.090055 2.831465 4.235992 3.112287 35 H 2.163328 4.173769 3.550872 1.090814 2.739575 36 H 2.172414 4.241507 2.706799 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743661 3.774722 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154344 5.089974 3.427464 5.639890 6.465345 41 H 5.621765 5.719646 3.427543 5.384585 7.025902 42 H 5.094100 2.876376 3.923199 6.399904 5.613216 43 H 4.949478 5.453520 7.193320 5.796521 3.499383 44 H 6.491989 4.459096 5.035331 7.285575 6.982858 45 H 6.358063 6.877005 8.610095 6.906348 4.863033 46 H 4.554665 5.167865 6.194177 4.613971 3.703123 47 H 8.300483 8.719281 10.425321 8.649506 6.876043 48 H 7.036410 7.468448 8.560282 6.974925 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997603 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749316 4.310694 6.805449 4.513108 4.996265 22 C 6.654343 7.295804 1.373546 8.005633 8.559615 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910151 7.797608 1.470274 9.262301 9.166515 25 C 4.891065 4.357386 7.234412 5.566048 5.089737 26 C 9.125710 9.157975 2.511752 10.491468 10.523046 27 C 8.103125 7.571870 2.480184 9.406872 8.945054 28 C 10.318576 10.149671 3.780783 11.677297 11.528207 29 C 9.422747 8.738926 3.760231 10.709532 10.101961 30 C 10.458644 9.968728 4.274034 11.783289 11.343956 31 C 11.803161 11.185472 5.703488 13.113492 12.551174 32 H 2.739083 3.840410 4.309393 3.964938 4.806070 33 H 4.138074 4.493651 3.601890 5.471380 5.750680 34 H 2.892992 4.130119 4.760262 4.172762 5.125795 35 H 4.573128 3.844169 4.086317 5.594147 4.999558 36 H 3.385461 2.992914 5.344235 4.165920 3.840261 37 H 4.555324 4.623510 4.298512 5.515392 5.570462 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673527 4.796425 7.078582 4.364079 5.360501 43 H 7.572298 8.335506 2.219037 8.912429 9.585644 44 H 5.780115 4.911279 7.940751 6.351336 5.550894 45 H 9.253184 9.552980 2.745353 10.620589 10.891497 46 H 7.335053 6.607438 2.664310 8.594663 7.969994 47 H 11.252824 11.181903 4.657736 12.619989 12.558917 48 H 9.759428 8.818163 4.628111 10.992013 10.148719 21 22 23 24 25 21 C 0.000000 22 C 6.867503 0.000000 23 C 5.063312 8.846822 0.000000 24 C 7.786026 2.540563 9.801304 0.000000 25 C 2.087619 7.659416 5.630175 7.912496 0.000000 26 C 8.847616 3.033576 11.104909 1.402817 9.047172 27 C 7.918480 3.774906 9.755228 1.402566 7.686522 28 C 9.873887 4.416549 12.207277 2.425100 9.858121 29 C 9.047791 4.958020 10.988547 2.425083 8.621213 30 C 9.970261 5.223013 12.161127 2.803999 9.669440 31 C 11.190942 6.628981 13.430969 4.233473 10.738301 32 H 4.946817 4.215609 4.831422 5.688060 6.037823 33 H 3.207409 3.818866 6.134439 4.615536 3.868703 34 H 2.649753 4.587629 5.116979 6.016647 4.136121 35 H 6.394346 4.860311 5.746444 4.886338 6.514141 36 H 6.149229 5.780917 4.332971 6.391112 6.576131 37 H 7.005727 4.634507 5.942483 5.357869 7.589636 38 H 3.681413 5.662932 5.141185 5.599653 3.149106 39 H 4.699352 7.278289 3.375277 7.419476 4.306501 40 H 5.019330 8.504634 2.161953 9.976478 6.308734 41 H 5.786033 9.433600 2.144037 9.841825 5.563818 42 H 1.081225 6.933367 5.151051 8.176005 3.147224 43 H 7.604786 1.080540 9.817460 2.949982 8.465617 44 H 3.132855 8.480294 6.223479 8.477143 1.081300 45 H 9.022519 2.738775 11.351464 2.164044 9.449603 46 H 7.295192 4.034306 8.845756 2.145321 6.955690 47 H 10.738630 5.079314 13.199934 3.408909 10.783008 48 H 9.357042 5.899338 11.139337 3.408915 8.699910 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810712 6.135811 8.077100 7.514723 8.391471 33 H 5.711236 4.899769 6.804191 6.136626 6.993278 34 H 7.054649 6.459513 8.268207 7.765172 8.588263 35 H 6.218228 4.678480 7.157654 5.863348 7.011502 36 H 7.681732 6.358328 8.739058 7.596704 8.708118 37 H 6.509755 5.556579 7.608118 6.806757 7.743828 38 H 6.931559 5.233702 7.778658 6.306045 7.511945 39 H 8.809200 7.014405 9.693006 8.088994 9.378343 40 H 11.146725 10.229914 12.381618 11.560011 12.577647 41 H 11.223116 9.490944 12.155840 10.570246 11.864578 42 H 9.169147 8.471528 10.276750 9.657580 10.504976 43 H 2.928295 4.320993 4.264206 5.322745 5.305434 44 H 9.610192 8.100028 10.308272 8.911118 9.992346 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308648 3.266092 0.000000 34 H 9.947906 2.613178 1.780647 0.000000 35 H 8.253527 3.059570 4.236410 4.734749 0.000000 36 H 9.986887 2.501908 4.709842 4.536119 1.776806 37 H 9.053680 2.480242 4.848699 4.879250 1.774771 38 H 8.676366 4.034271 2.581471 3.457317 3.469740 39 H 10.526385 4.294651 4.527794 4.586462 3.524157 40 H 13.934623 4.494936 6.149071 4.652554 6.469008 41 H 13.009058 5.783254 6.605272 6.127335 5.557047 42 H 11.772452 4.907613 3.594990 2.551402 6.828956 43 H 6.640987 5.149686 4.662023 5.370417 5.916747 44 H 10.962744 6.969926 4.761706 5.188189 7.111026 45 H 4.582913 6.844989 5.921225 7.079222 6.683528 46 H 4.601502 5.562980 4.407061 5.949247 3.821428 47 H 2.673087 8.957345 7.696092 9.110805 8.177094 48 H 2.675442 8.042475 6.624656 8.287368 6.081223 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810022 0.000000 39 H 3.128247 4.679206 2.436522 0.000000 40 H 4.977234 6.168501 6.063165 4.950504 0.000000 41 H 4.501198 6.270266 4.793162 2.503316 4.298257 42 H 6.415363 7.181845 4.510657 5.360606 4.650394 43 H 6.817140 5.595819 6.657947 8.339775 9.342867 44 H 7.260024 8.336292 3.674931 4.696776 7.128557 45 H 7.993398 6.720373 7.462411 9.316084 11.186728 46 H 5.525596 4.944534 4.318975 5.993801 9.470394 47 H 9.725532 8.521654 8.810698 10.751655 13.286370 48 H 7.841943 7.221242 6.389112 8.062069 11.900639 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478926 7.598373 0.000000 44 H 5.837693 4.163681 9.288340 0.000000 45 H 11.662564 9.220943 2.269540 10.095481 0.000000 46 H 8.469993 7.912980 4.787388 7.344900 4.295206 47 H 13.207954 11.094191 4.716703 11.239943 2.456075 48 H 10.513079 10.057330 6.343996 8.869099 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379731561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1625 725. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000128 -0.000000925 -0.000000696 2 9 0.000000124 -0.000000833 -0.000000210 3 9 0.000000070 0.000000171 -0.000000143 4 8 -0.000000093 0.000000428 0.000000119 5 7 -0.000000041 -0.000000336 0.000000717 6 7 -0.000000017 -0.000000043 -0.000000400 7 7 -0.000000225 0.000000112 0.000001097 8 7 -0.000000237 -0.000000334 0.000001474 9 7 -0.000000087 0.000001046 0.000000149 10 6 0.000000102 -0.000000032 0.000000048 11 6 0.000000130 -0.000000134 -0.000000494 12 6 -0.000000026 -0.000000440 0.000000369 13 6 0.000000078 0.000000052 -0.000000098 14 6 0.000000112 0.000000293 -0.000000887 15 6 0.000000091 -0.000000282 -0.000000462 16 6 -0.000000044 -0.000000418 -0.000000110 17 6 -0.000000122 0.000000476 -0.000000063 18 6 0.000000044 -0.000000270 -0.000000425 19 6 0.000000004 -0.000000334 -0.000000274 20 6 -0.000000097 0.000000496 0.000000068 21 6 -0.000000079 -0.000000735 0.000001214 22 6 0.000000145 -0.000000764 -0.000000432 23 6 0.000000039 0.000000139 -0.000000194 24 6 0.000000054 0.000000013 -0.000000310 25 6 -0.000000076 -0.000000125 0.000001488 26 6 0.000000208 -0.000000201 -0.000000309 27 6 0.000000008 0.000000547 -0.000000223 28 6 0.000000049 0.000000127 -0.000000463 29 6 0.000000180 0.000000780 0.000000136 30 6 0.000000076 0.000000587 -0.000000113 31 6 -0.000000427 0.000000702 0.000000221 32 1 0.000000114 -0.000000467 -0.000000664 33 1 -0.000000042 -0.000000433 0.000000428 34 1 0.000000019 -0.000000820 0.000000245 35 1 0.000000045 0.000000614 -0.000000730 36 1 0.000000077 0.000000413 -0.000000907 37 1 0.000000146 0.000000204 -0.000001238 38 1 -0.000000084 0.000000439 0.000000519 39 1 -0.000000057 0.000000778 0.000000147 40 1 0.000000108 -0.000000661 -0.000000309 41 1 -0.000000060 0.000000879 0.000000081 42 1 -0.000000087 -0.000001014 0.000001019 43 1 0.000000177 -0.000001028 -0.000000544 44 1 -0.000000277 0.000000280 0.000001784 45 1 0.000000088 -0.000000621 -0.000000459 46 1 -0.000000069 0.000000677 -0.000000066 47 1 -0.000000018 -0.000000145 -0.000000274 48 1 -0.000000150 0.000001143 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001784 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000047 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 63 Trust test= 0.00D+00 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 -1 0 Eigenvalues --- 0.00110 0.00268 0.00297 0.00367 0.00528 Eigenvalues --- 0.00577 0.00959 0.01287 0.01481 0.01499 Eigenvalues --- 0.01800 0.01925 0.02006 0.02050 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02168 0.02175 Eigenvalues --- 0.02190 0.02202 0.02208 0.02228 0.02238 Eigenvalues --- 0.02245 0.02263 0.02270 0.02287 0.02463 Eigenvalues --- 0.02506 0.02561 0.02875 0.03140 0.03883 Eigenvalues --- 0.04855 0.04908 0.05480 0.05609 0.05646 Eigenvalues --- 0.05705 0.05835 0.06231 0.06408 0.06512 Eigenvalues --- 0.06948 0.08189 0.08292 0.09310 0.12480 Eigenvalues --- 0.14415 0.15079 0.15364 0.15968 0.15993 Eigenvalues --- 0.15999 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16041 0.16076 0.16223 0.16747 0.17730 Eigenvalues --- 0.17883 0.18811 0.19977 0.22032 0.22200 Eigenvalues --- 0.22726 0.23012 0.23226 0.24007 0.24128 Eigenvalues --- 0.24467 0.24630 0.24799 0.24940 0.25047 Eigenvalues --- 0.25143 0.25745 0.25829 0.26440 0.27174 Eigenvalues --- 0.27394 0.28291 0.28971 0.29824 0.30975 Eigenvalues --- 0.32118 0.32951 0.33860 0.34453 0.34481 Eigenvalues --- 0.34497 0.34545 0.34819 0.34949 0.35199 Eigenvalues --- 0.35394 0.35420 0.35475 0.35514 0.35584 Eigenvalues --- 0.35609 0.35668 0.35901 0.35931 0.36082 Eigenvalues --- 0.36347 0.41279 0.41917 0.42365 0.42743 Eigenvalues --- 0.43023 0.44468 0.44864 0.45596 0.46284 Eigenvalues --- 0.46645 0.46862 0.47417 0.47571 0.47665 Eigenvalues --- 0.48380 0.49298 0.49721 0.50672 0.52194 Eigenvalues --- 0.53240 0.53896 0.55503 0.56699 0.60985 Eigenvalues --- 0.63471 0.66192 1.26379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.86592339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09713665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 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2.10735 A59 2.25229 0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 -0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 -0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 0.00000 0.00000 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0.01446 D103 0.00506 -0.00000 0.00000 0.00001 0.00001 0.00507 D104 -3.12797 0.00000 0.00000 0.00001 0.00001 -3.12795 D105 3.13658 -0.00000 0.00000 -0.00001 -0.00001 3.13657 D106 -0.00305 0.00000 0.00000 -0.00001 -0.00001 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00001 -0.00001 -0.00423 D108 3.13934 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D111 3.13071 0.00000 0.00000 -0.00001 -0.00001 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00001 -0.00001 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000395 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.373120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735715 2.573470 2 9 0 -3.567714 -1.080791 1.756229 3 9 0 -7.015168 -1.102657 -1.407322 4 8 0 -0.869541 0.254818 -1.276635 5 7 0 -2.101405 2.039944 0.701036 6 7 0 1.542114 -1.029971 0.243583 7 7 0 -1.792092 2.733217 -0.416315 8 7 0 -3.458168 3.759803 0.705502 9 7 0 8.625523 0.997006 -1.659485 10 6 0 -1.554068 -0.222835 -0.148142 11 6 0 -0.890937 -1.577613 0.259586 12 6 0 -1.412762 0.801644 1.002522 13 6 0 -3.035296 -0.462280 -0.472180 14 6 0 -0.803690 -2.531209 -0.935078 15 6 0 0.471255 -1.400491 0.875072 16 6 0 -3.968251 -0.876542 0.479102 17 6 0 -3.517116 -0.278026 -1.770390 18 6 0 2.642939 -0.980771 1.068932 19 6 0 -5.306173 -1.098197 0.197468 20 6 0 -4.851314 -0.488173 -2.104643 21 6 0 -3.097123 2.664172 1.351974 22 6 0 2.394494 -1.330955 2.373644 23 6 0 -5.726277 -0.895033 -1.109077 24 6 0 3.935800 -0.567073 0.504067 25 6 0 -2.635829 3.752547 -0.368723 26 6 0 5.120716 -0.612778 1.253586 27 6 0 3.993177 -0.111697 -0.821275 28 6 0 6.326441 -0.211386 0.702637 29 6 0 5.194599 0.291370 -1.382603 30 6 0 6.371492 0.245319 -0.622800 31 6 0 7.614115 0.659737 -1.195116 32 1 0 -1.539171 -2.019389 1.023200 33 1 0 -0.350881 1.020549 1.141922 34 1 0 -1.825746 0.413270 1.933559 35 1 0 -0.142111 -2.116949 -1.697034 36 1 0 -1.792077 -2.691371 -1.373470 37 1 0 -0.407300 -3.498361 -0.614819 38 1 0 -1.043309 1.214355 -1.337386 39 1 0 -2.808360 0.031723 -2.530126 40 1 0 -5.993345 -1.417623 0.971695 41 1 0 -5.213283 -0.341982 -3.116031 42 1 0 -3.514929 2.294140 2.278021 43 1 0 3.077215 -1.367802 3.210365 44 1 0 -2.648484 4.514062 -1.136281 45 1 0 5.108030 -0.972681 2.277325 46 1 0 3.076911 -0.078867 -1.400234 47 1 0 7.237951 -0.251589 1.289513 48 1 0 5.229478 0.643945 -2.408067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741266 4.679046 0.000000 4 O 4.623875 4.273436 6.295121 0.000000 5 N 5.083540 3.605896 6.202111 2.935190 0.000000 6 N 2.562773 5.329261 8.715380 3.126951 4.786321 7 N 5.943741 4.734918 6.555651 2.780955 1.350842 8 N 7.164164 4.954531 6.384340 4.786937 2.190602 9 N 9.356666 12.831968 15.783010 9.531719 11.032986 10 C 3.868401 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364776 2.391284 3.840160 12 C 3.680475 2.958962 6.389106 2.405964 1.448624 13 C 5.015978 2.373149 4.138110 2.419064 2.917141 14 C 3.915303 4.121489 6.391107 2.807658 5.025572 15 C 1.752094 4.146313 7.832277 3.027809 4.299472 16 C 5.225332 1.353957 3.590743 3.736922 3.469907 17 C 6.255220 3.617186 3.612230 2.745427 3.672215 18 C 2.539673 6.249368 9.971245 4.400669 5.636388 19 C 6.528653 2.335011 2.344363 4.866963 4.513540 20 C 7.397164 4.111589 2.355019 4.134265 4.671746 21 C 5.965256 3.796002 6.095392 4.204366 1.343442 22 C 1.713746 5.999309 10.143450 5.147149 5.862908 23 C 7.489793 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624601 11.129419 5.190155 6.578995 25 C 7.083945 5.361436 6.620446 4.022211 2.088780 26 C 4.709848 8.715533 12.433829 6.560330 7.713707 27 C 4.973596 8.046723 11.068384 4.897725 6.640099 28 C 6.084224 9.988005 13.536796 7.477769 8.723364 29 C 6.292199 9.408147 12.289114 6.065176 7.786574 30 C 6.770531 10.305638 13.477210 7.270499 8.761461 31 C 8.196126 11.695006 14.736587 8.493705 9.994583 32 H 2.772038 2.352293 6.060889 3.302978 4.110727 33 H 3.292279 3.891147 7.444420 2.589357 2.073134 34 H 3.408397 2.301764 6.355283 3.353324 2.059410 35 H 4.377545 4.973269 6.953534 2.516181 5.183563 36 H 4.786380 3.942318 5.459473 3.088767 5.175385 37 H 3.819857 4.631926 7.073287 3.839013 5.939216 38 H 5.213675 4.605516 6.405977 0.977035 2.440559 39 H 6.463000 4.493011 4.499416 2.319490 3.869515 40 H 6.929779 2.571504 2.608266 5.839984 5.212986 41 H 8.352817 5.195446 2.597134 4.754750 5.470591 42 H 5.868748 3.415438 6.113237 4.877754 2.132967 43 H 2.449012 6.808228 11.101781 6.192168 6.687867 44 H 8.019499 6.365060 7.119616 4.617953 3.129902 45 H 4.442810 8.692052 12.671442 7.061780 7.970982 46 H 4.898032 7.424161 10.143878 3.962463 5.976592 47 H 6.786612 10.847479 14.530955 8.518979 9.634366 48 H 7.114952 9.884669 12.409008 6.215271 8.084379 6 7 8 9 10 6 N 0.000000 7 N 5.070895 0.000000 8 N 6.939605 2.255696 0.000000 9 N 7.609533 10.634218 12.619105 0.000000 10 C 3.223547 2.977720 4.496189 10.363216 0.000000 11 C 2.493973 4.455578 5.939489 10.043630 1.562500 12 C 3.558383 2.426513 3.608686 10.387089 1.547111 13 C 4.667684 3.429268 4.403605 11.811601 1.535048 14 C 3.024194 5.381471 7.022434 10.093717 2.551651 15 C 1.297229 4.886508 6.488278 8.869277 2.556515 16 C 5.517529 4.309037 4.669810 12.910728 2.578575 17 C 5.497027 3.725159 4.736832 12.209901 2.547213 18 C 1.376749 5.972367 7.734897 6.866380 4.435155 19 C 6.848781 5.235000 5.222392 14.210218 3.868333 20 C 6.832541 4.752541 5.280442 13.565731 3.843193 21 C 6.033054 2.198800 1.322379 12.217560 3.600859 22 C 2.313937 6.467524 7.934240 7.778899 4.814402 23 C 7.394416 5.396474 5.486758 14.486439 4.333887 24 C 2.451910 6.674411 8.569317 5.396370 5.539180 25 C 6.379859 1.324081 1.352869 11.665210 4.125837 26 C 3.741731 7.859463 9.644538 4.833328 6.831518 27 C 2.825750 6.459633 8.534758 4.836368 5.589041 28 C 4.875511 8.708233 10.559779 3.510785 7.926309 29 C 4.210828 7.463925 9.553040 3.513663 6.879883 30 C 5.069505 8.536766 10.523222 2.592375 7.953551 31 C 6.464841 9.663465 11.654107 1.162900 9.269879 32 H 3.328823 4.972266 6.097748 10.936931 2.144730 33 H 2.931735 2.727347 4.165238 9.403418 2.158224 34 H 4.035027 3.302301 3.920740 11.067057 2.193608 35 H 2.790005 5.280794 7.162724 9.304275 2.824952 36 H 4.061027 5.508385 6.979658 11.054968 2.766179 37 H 3.260370 6.386675 7.983231 10.143547 3.501704 38 H 3.771057 1.927690 4.060079 9.676637 1.934087 39 H 5.267569 3.577579 4.978968 11.507540 2.704053 40 H 7.580472 6.066842 5.770937 15.048749 4.731674 41 H 7.575997 5.333842 5.874452 13.979520 4.713006 42 H 6.384538 3.228065 2.150396 12.828760 4.008292 43 H 3.357448 7.326753 8.676284 7.751869 5.834320 44 H 7.085297 2.103133 2.148642 11.821449 4.961085 45 H 4.105502 8.282575 9.911951 5.634794 7.129425 46 H 2.441790 5.708161 7.866179 5.657898 4.799419 47 H 5.843151 9.662328 11.438501 3.490120 8.908831 48 H 4.840444 7.591744 9.740538 3.495447 7.202435 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101742 1.395334 3.840869 4.487820 17 C 3.564624 3.644590 1.396942 3.624536 4.915841 18 C 3.674172 4.430589 5.906455 4.277752 2.220351 19 C 4.441622 4.406377 2.451469 4.858861 5.824877 20 C 4.739308 4.810587 2.442033 4.682429 6.167719 21 C 4.904418 2.535390 3.620230 6.122289 5.429755 22 C 3.914606 4.574183 6.191602 4.755694 2.439140 23 C 5.071456 5.093523 2.798980 5.190300 6.527000 24 C 4.937444 5.543370 7.039902 5.328389 3.582639 25 C 5.643583 3.476210 4.234978 6.569861 6.144493 26 C 6.169191 6.689541 8.337953 6.600698 4.730883 27 C 5.212652 5.777941 7.045864 5.373725 4.116129 28 C 7.358901 7.810981 9.438499 7.674793 5.977200 29 C 6.574468 7.043182 8.314326 6.644298 5.501770 30 C 7.539533 7.971560 9.434567 7.699991 6.305959 31 C 8.913910 9.291622 10.732731 9.006064 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465573 4.139317 2.570710 34 H 2.763996 1.090055 2.831462 4.235993 3.112288 35 H 2.163327 4.173768 3.550875 1.090814 2.739573 36 H 2.172414 4.241506 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718951 38 H 3.220035 2.404578 2.743665 3.774721 3.745170 39 H 3.748196 3.875575 2.128540 3.623742 4.939888 40 H 5.154344 5.089974 3.427464 5.639892 6.465344 41 H 5.621766 5.719644 3.427543 5.384588 7.025904 42 H 5.094103 2.876378 3.923201 6.399907 5.613219 43 H 4.949479 5.453527 7.193323 5.796519 3.499384 44 H 6.491989 4.459096 5.035338 7.285574 6.982854 45 H 6.358051 6.877068 8.610113 6.906299 4.863025 46 H 4.554675 5.167756 6.194140 4.614046 3.703128 47 H 8.300477 8.719317 10.425333 8.649478 6.876040 48 H 7.036418 7.468356 8.560250 6.974985 6.131836 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638268 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424611 0.000000 21 C 3.749323 4.310694 6.805442 4.513115 4.996266 22 C 6.654345 7.295807 1.373546 8.005635 8.559618 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910146 7.797606 1.470274 9.262297 9.166513 25 C 4.891075 4.357391 7.234400 5.566060 5.089745 26 C 9.125717 9.157982 2.511751 10.491474 10.523051 27 C 8.103104 7.571854 2.480184 9.406855 8.945042 28 C 10.318580 10.149676 3.780782 11.677300 11.528211 29 C 9.422727 8.738911 3.760230 10.709515 10.101949 30 C 10.458635 9.968722 4.274033 11.783282 11.343952 31 C 11.803150 11.185465 5.703487 13.113483 12.551169 32 H 2.739082 3.840410 4.309393 3.964937 4.806070 33 H 4.138073 4.493651 3.601884 5.471380 5.750681 34 H 2.892989 4.130116 4.760261 4.172759 5.125791 35 H 4.573131 3.844174 4.086316 5.594151 4.999564 36 H 3.385464 2.992915 5.344235 4.165924 3.840264 37 H 4.555324 4.623511 4.298515 5.515392 5.570464 38 H 4.028246 2.921372 4.919082 5.086814 4.241248 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153235 3.866448 8.647873 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399965 1.084112 42 H 3.673532 4.796423 7.078578 4.364082 5.360498 43 H 7.572300 8.335510 2.219036 8.912431 9.585647 44 H 5.780126 4.911286 7.940738 6.351350 5.550905 45 H 9.253200 9.552993 2.745351 10.620601 10.891507 46 H 7.335019 6.607410 2.664310 8.594637 7.969973 47 H 11.252835 11.181913 4.657735 12.619998 12.558925 48 H 9.759398 8.818139 4.628111 10.991989 10.148701 21 22 23 24 25 21 C 0.000000 22 C 6.867511 0.000000 23 C 5.063315 8.846824 0.000000 24 C 7.786007 2.540562 9.801302 0.000000 25 C 2.087619 7.659420 5.630186 7.912470 0.000000 26 C 8.847653 3.033578 11.104913 1.402816 9.047206 27 C 7.918385 3.774902 9.755215 1.402566 7.686410 28 C 9.873907 4.416549 12.207280 2.425100 9.858137 29 C 9.047693 4.958016 10.988534 2.425082 8.621096 30 C 9.970219 5.223010 12.161122 2.803999 9.669386 31 C 11.190891 6.628978 13.430962 4.233472 10.738237 32 H 4.946822 4.215609 4.831422 5.688060 6.037827 33 H 3.207408 3.818873 6.134438 4.615521 3.868702 34 H 2.649755 4.587638 5.116975 6.016638 4.136122 35 H 6.394346 4.860306 5.746449 4.886340 6.514140 36 H 6.149231 5.780915 4.332974 6.391116 6.576132 37 H 7.005729 4.634502 5.942485 5.357879 7.589636 38 H 3.681410 5.662935 5.141190 5.599639 3.149102 39 H 4.699349 7.278293 3.375277 7.419473 4.306503 40 H 5.019339 8.504635 2.161953 9.976474 6.308747 41 H 5.786033 9.433604 2.144036 9.841824 5.563825 42 H 1.081225 6.933378 5.151050 8.175990 3.147224 43 H 7.604793 1.080540 9.817462 2.949979 8.465619 44 H 3.132856 8.480296 6.223493 8.477115 1.081300 45 H 9.022611 2.738780 11.351473 2.164043 9.449693 46 H 7.295041 4.034300 8.845734 2.145321 6.955512 47 H 10.738684 5.079316 13.199942 3.408909 10.783060 48 H 9.356897 5.899333 11.139318 3.408914 8.699735 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401606 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810707 6.135817 8.077097 7.514729 8.391473 33 H 5.711269 4.899690 6.804209 6.136552 6.993248 34 H 7.054678 6.459456 8.268224 7.765116 8.588242 35 H 6.218203 4.678525 7.157637 5.863390 7.011514 36 H 7.681711 6.358364 8.739044 7.596740 8.708129 37 H 6.509723 5.556645 7.608098 6.806821 7.743851 38 H 6.931577 5.233639 7.778666 6.305984 7.511920 39 H 8.809206 7.014389 9.693011 8.088979 9.378337 40 H 11.146730 10.229898 12.381621 11.559994 12.577639 41 H 11.223121 9.490935 12.155844 10.570237 11.864576 42 H 9.169187 8.471442 10.276773 9.657490 10.504939 43 H 2.928300 4.320984 4.264207 5.322736 5.305428 44 H 9.610225 8.099910 10.308286 8.910990 9.992287 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308615 3.266091 0.000000 34 H 9.947880 2.613180 1.780647 0.000000 35 H 8.253541 3.059570 4.236408 4.734748 0.000000 36 H 9.986900 2.501909 4.709841 4.536119 1.776807 37 H 9.053707 2.480242 4.848698 4.879250 1.774771 38 H 8.676337 4.034271 2.581470 3.457315 3.469739 39 H 10.526378 4.294651 4.527795 4.586458 3.524162 40 H 13.934613 4.494935 6.149070 4.652551 6.469012 41 H 13.009054 5.783254 6.605272 6.127330 5.557054 42 H 11.772406 4.907619 3.594990 2.551404 6.828958 43 H 6.640981 5.149687 4.662029 5.370427 5.916743 44 H 10.962674 6.969929 4.761704 5.188189 7.111023 45 H 4.582913 6.844977 5.921301 7.079286 6.683477 46 H 4.601502 5.562992 4.406930 5.949154 3.821515 47 H 2.673087 8.957339 7.696135 9.110842 8.177063 48 H 2.675442 8.042484 6.624550 8.287287 6.081289 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128247 4.679208 2.436525 0.000000 40 H 4.977237 6.168501 6.063169 4.950504 0.000000 41 H 4.501200 6.270269 4.793167 2.503317 4.298256 42 H 6.415367 7.181849 4.510655 5.360602 4.650400 43 H 6.817139 5.595816 6.657949 8.339778 9.342868 44 H 7.260025 8.336291 3.674928 4.696779 7.128572 45 H 7.993352 6.720299 7.462455 9.316096 11.186741 46 H 5.525662 4.944648 4.318864 5.993772 9.470368 47 H 9.725504 8.521612 8.810724 10.751664 13.286378 48 H 7.842000 7.221337 6.389021 8.062045 11.900614 41 42 43 44 45 41 H 0.000000 42 H 6.239339 0.000000 43 H 10.478929 7.598384 0.000000 44 H 5.837703 4.163681 9.288341 0.000000 45 H 11.662572 9.221037 2.269558 10.095571 0.000000 46 H 8.469977 7.912842 4.787377 7.344713 4.295206 47 H 13.207961 11.094247 4.716707 11.239996 2.456077 48 H 10.513065 10.057197 6.343984 8.868908 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740788 0.0627396 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0384262975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3042 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000250 -0.000000901 -0.000000458 2 9 0.000000078 -0.000000817 -0.000000338 3 9 -0.000000092 0.000000146 -0.000000213 4 8 0.000000073 0.000000358 0.000000282 5 7 -0.000000209 -0.000000311 0.000001074 6 7 0.000000127 0.000000074 -0.000000445 7 7 -0.000000042 -0.000000037 0.000001110 8 7 -0.000000122 -0.000000702 0.000001808 9 7 -0.000000063 0.000001048 0.000000129 10 6 -0.000000260 -0.000000025 -0.000000196 11 6 -0.000000026 -0.000000195 -0.000000606 12 6 0.000000006 -0.000000525 0.000000467 13 6 -0.000000130 -0.000000059 0.000000086 14 6 0.000000059 0.000000355 -0.000000853 15 6 0.000000100 -0.000000368 -0.000000522 16 6 0.000000247 -0.000000275 -0.000000401 17 6 0.000000134 0.000000450 0.000000263 18 6 0.000000148 -0.000000273 -0.000000348 19 6 0.000000201 -0.000000367 -0.000000061 20 6 0.000000135 0.000000609 -0.000000161 21 6 -0.000000209 -0.000000487 0.000000919 22 6 0.000000064 -0.000000772 -0.000000643 23 6 -0.000000141 0.000000058 0.000000019 24 6 0.000000015 -0.000000000 -0.000000226 25 6 -0.000000331 0.000000158 0.000001396 26 6 -0.000000101 -0.000000224 -0.000000290 27 6 -0.000000023 0.000000437 -0.000000098 28 6 0.000000042 0.000000013 -0.000000028 29 6 -0.000000276 0.000000750 -0.000000176 30 6 -0.000000066 0.000000545 -0.000000050 31 6 0.000000119 0.000000868 -0.000000004 32 1 0.000000151 -0.000000422 -0.000000672 33 1 0.000000033 -0.000000466 0.000000415 34 1 0.000000058 -0.000000753 0.000000207 35 1 0.000000056 0.000000593 -0.000000747 36 1 0.000000134 0.000000412 -0.000000882 37 1 0.000000171 0.000000194 -0.000001241 38 1 -0.000000170 0.000000460 0.000000471 39 1 -0.000000140 0.000000789 0.000000089 40 1 0.000000058 -0.000000663 -0.000000322 41 1 -0.000000115 0.000000889 -0.000000009 42 1 0.000000081 -0.000000993 0.000000818 43 1 0.000000107 -0.000001059 -0.000000572 44 1 -0.000000253 0.000000312 0.000001745 45 1 0.000000138 -0.000000519 -0.000000499 46 1 -0.000000015 0.000000655 -0.000000087 47 1 0.000000087 -0.000000096 -0.000000232 48 1 -0.000000086 0.000001138 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 RMS 0.000000501 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 0.000000071 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 64 DE= -2.73D-12 DEPred=-2.37D-11 R= 1.15D-01 Trust test= 1.15D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 -1 0 Eigenvalues --- 0.00114 0.00224 0.00312 0.00356 0.00530 Eigenvalues --- 0.00613 0.00962 0.01300 0.01480 0.01511 Eigenvalues --- 0.01798 0.01928 0.02007 0.02052 0.02063 Eigenvalues --- 0.02126 0.02133 0.02163 0.02165 0.02175 Eigenvalues --- 0.02191 0.02201 0.02205 0.02230 0.02243 Eigenvalues --- 0.02249 0.02264 0.02273 0.02288 0.02463 Eigenvalues --- 0.02505 0.02562 0.02876 0.03135 0.03895 Eigenvalues --- 0.04866 0.04910 0.05493 0.05611 0.05665 Eigenvalues --- 0.05717 0.05829 0.06223 0.06433 0.06520 Eigenvalues --- 0.06939 0.08221 0.08299 0.09314 0.12449 Eigenvalues --- 0.14464 0.14964 0.15315 0.15972 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16040 0.16082 0.16235 0.16773 0.17709 Eigenvalues --- 0.17892 0.18796 0.19773 0.22032 0.22193 Eigenvalues --- 0.22718 0.22980 0.23281 0.24042 0.24134 Eigenvalues --- 0.24467 0.24630 0.24808 0.24948 0.25049 Eigenvalues --- 0.25133 0.25749 0.25833 0.26432 0.27232 Eigenvalues --- 0.27386 0.28311 0.28976 0.29852 0.30957 Eigenvalues --- 0.32151 0.32922 0.33803 0.34458 0.34480 Eigenvalues --- 0.34510 0.34545 0.34823 0.34931 0.35216 Eigenvalues --- 0.35394 0.35420 0.35474 0.35518 0.35589 Eigenvalues --- 0.35613 0.35672 0.35896 0.35919 0.36051 Eigenvalues --- 0.36328 0.41400 0.42020 0.42383 0.42759 Eigenvalues --- 0.43034 0.44455 0.44920 0.45579 0.46318 Eigenvalues --- 0.46634 0.46932 0.47449 0.47622 0.47654 Eigenvalues --- 0.48403 0.49305 0.49737 0.50711 0.52482 Eigenvalues --- 0.53243 0.53993 0.55633 0.56726 0.60997 Eigenvalues --- 0.63518 0.66210 1.26466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.24736870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37582 0.62418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 0.00000 2.55861 R4 2.53061 0.00000 -0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 -0.00000 0.00000 -0.00000 2.65251 R6 1.84633 0.00000 -0.00000 0.00000 -0.00000 1.84633 R7 2.55272 0.00000 -0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 0.00000 2.53874 R10 2.45141 0.00000 -0.00000 0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 -0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 -0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 -0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 -0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 -0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 -0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 -0.00000 0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 -0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 -0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 -0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 -0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 -0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 -0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 -0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 -0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 -0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 -0.00000 0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 -0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 -0.00000 0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 -0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 0.00000 1.79205 A8 1.79033 0.00000 -0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 -0.00000 0.00000 -0.00000 1.87326 A10 1.90506 0.00000 -0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 -0.00000 -0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 -0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 -0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 -0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 -0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 -0.00000 0.00000 1.90357 A20 1.87353 0.00000 -0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 -0.00000 0.00000 -0.00000 1.94748 A22 1.89352 -0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 -0.00000 -0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 -0.00000 0.00000 -0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 -0.00000 0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 -0.00000 0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 -0.00000 0.00000 -0.00000 1.89204 A36 1.98156 0.00000 -0.00000 0.00000 -0.00000 1.98156 A37 2.10983 -0.00000 -0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 0.00000 2.19150 A39 2.08296 -0.00000 -0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 -0.00000 0.00000 0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 -0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 0.00000 -0.00000 0.00000 -0.00000 1.99952 A46 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 0.00000 2.20897 A48 2.04940 -0.00000 -0.00000 0.00000 -0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 -0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 0.00000 2.06799 A52 2.12223 0.00000 -0.00000 0.00000 -0.00000 2.12223 A53 2.09297 0.00000 -0.00000 0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 -0.00000 0.00000 1.92353 A58 2.10735 -0.00000 -0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 -0.00000 0.00000 0.00000 0.00000 2.25229 A60 2.06971 0.00000 0.00000 -0.00000 0.00000 2.06971 A61 2.08630 0.00000 -0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 -0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 0.00000 -0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 -0.00000 -0.00000 0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 -0.00000 0.00000 2.12247 A68 2.15646 0.00000 -0.00000 0.00000 -0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 0.00000 2.10985 A70 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07318 -0.00000 -0.00000 0.00000 -0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 0.00000 2.10899 A73 2.07121 -0.00000 -0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 -0.00000 -0.00000 0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A76 2.10075 0.00000 -0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 -0.00000 0.00000 0.00000 2.09011 A78 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 -0.00000 0.00000 2.10038 A80 2.08985 0.00000 -0.00000 0.00000 0.00000 2.08985 A81 2.08977 -0.00000 -0.00000 0.00000 -0.00000 2.08977 A82 2.09514 -0.00000 -0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00646 0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.12352 0.00000 0.00000 -0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13223 0.00000 0.00001 0.00000 0.00001 3.13224 D5 -2.78680 0.00000 -0.00000 -0.00000 -0.00001 -2.78680 D6 -0.70750 -0.00000 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-0.00000 -3.13966 D115 3.14038 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 0.00000 0.00000 -0.00000 0.00000 3.13656 D120 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 -0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.845754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735713 2.573462 2 9 0 -3.567713 -1.080799 1.756223 3 9 0 -7.015166 -1.102654 -1.407330 4 8 0 -0.869542 0.254834 -1.276631 5 7 0 -2.101412 2.039942 0.701053 6 7 0 1.542116 -1.029969 0.243577 7 7 0 -1.792106 2.733223 -0.416294 8 7 0 -3.458183 3.759794 0.705535 9 7 0 8.625534 0.996976 -1.659492 10 6 0 -1.554068 -0.222829 -0.148142 11 6 0 -0.890935 -1.577609 0.259576 12 6 0 -1.412763 0.801642 1.002529 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803686 -2.531196 -0.935094 15 6 0 0.471256 -1.400489 0.875065 16 6 0 -3.968250 -0.876543 0.479097 17 6 0 -3.517115 -0.278015 -1.770391 18 6 0 2.642940 -0.980768 1.068929 19 6 0 -5.306171 -1.098199 0.197461 20 6 0 -4.851312 -0.488163 -2.104647 21 6 0 -3.097131 2.664161 1.351998 22 6 0 2.394492 -1.330954 2.373640 23 6 0 -5.726275 -0.895029 -1.109083 24 6 0 3.935803 -0.567073 0.504065 25 6 0 -2.635848 3.752549 -0.368694 26 6 0 5.120707 -0.612716 1.253606 27 6 0 3.993193 -0.111764 -0.821300 28 6 0 6.326434 -0.211332 0.702656 29 6 0 5.194617 0.291296 -1.382629 30 6 0 6.371499 0.245305 -0.622804 31 6 0 7.614124 0.659714 -1.195121 32 1 0 -1.539169 -2.019391 1.023187 33 1 0 -0.350883 1.020550 1.141928 34 1 0 -1.825745 0.413261 1.933564 35 1 0 -0.142109 -2.116930 -1.697048 36 1 0 -1.792073 -2.691358 -1.373487 37 1 0 -0.407294 -3.498350 -0.614842 38 1 0 -1.043316 1.214369 -1.337379 39 1 0 -2.808360 0.031739 -2.530126 40 1 0 -5.993344 -1.417630 0.971687 41 1 0 -5.213282 -0.341967 -3.116034 42 1 0 -3.514931 2.294121 2.278044 43 1 0 3.077212 -1.367807 3.210361 44 1 0 -2.648509 4.514069 -1.136246 45 1 0 5.108011 -0.972560 2.277366 46 1 0 3.076937 -0.078978 -1.400275 47 1 0 7.237935 -0.251486 1.289550 48 1 0 5.229507 0.643819 -2.408110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623872 4.273435 6.295122 0.000000 5 N 5.083532 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329262 8.715381 3.126954 4.786328 7 N 5.943736 4.734910 6.555644 2.780956 1.350842 8 N 7.164154 4.954521 6.384334 4.786940 2.190603 9 N 9.356667 12.831974 15.783015 9.531727 11.033011 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391284 3.840160 12 C 3.680467 2.958961 6.389107 2.405964 1.448624 13 C 5.015974 2.373148 4.138110 2.419064 2.917140 14 C 3.915307 4.121491 6.391105 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027809 4.299473 16 C 5.225328 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249368 9.971245 4.400669 5.636391 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965245 3.795994 6.095391 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147147 5.862904 23 C 7.489789 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624603 11.129420 5.190158 6.579004 25 C 7.083938 5.361426 6.620437 4.022213 2.088780 26 C 4.709848 8.715525 12.433827 6.560322 7.713684 27 C 4.973597 8.046736 11.068391 4.897746 6.640151 28 C 6.084225 9.988000 13.536795 7.477764 8.723350 29 C 6.292200 9.408160 12.289122 6.065195 7.786625 30 C 6.770532 10.305643 13.477214 7.270506 8.761481 31 C 8.196128 11.695012 14.736591 8.493712 9.994606 32 H 2.772039 2.352295 6.060888 3.302977 4.110726 33 H 3.292273 3.891147 7.444420 2.589355 2.073134 34 H 3.408385 2.301764 6.355287 3.353323 2.059409 35 H 4.377549 4.973270 6.953533 2.516182 5.183565 36 H 4.786383 3.942320 5.459472 3.088768 5.175385 37 H 3.819863 4.631928 7.073286 3.839013 5.939216 38 H 5.213673 4.605513 6.405973 0.977034 2.440562 39 H 6.462997 4.493011 4.499416 2.319491 3.869518 40 H 6.929776 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470592 42 H 5.868733 3.415431 6.113241 4.877755 2.132966 43 H 2.449011 6.808225 11.101778 6.192167 6.687865 44 H 8.019493 6.365050 7.119604 4.617956 3.129902 45 H 4.442810 8.692036 12.671437 7.061765 7.970929 46 H 4.898034 7.424183 10.143890 3.962500 5.976679 47 H 6.786612 10.847469 14.530951 8.518968 9.634333 48 H 7.114954 9.884689 12.409019 6.215300 8.084456 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609533 10.634252 12.619142 0.000000 10 C 3.223550 2.977720 4.496188 10.363224 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558387 2.426513 3.608685 10.387104 1.547111 13 C 4.667685 3.429263 4.403602 11.811608 1.535048 14 C 3.024192 5.381472 7.022434 10.093708 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517531 4.309030 4.669803 12.910734 2.578574 17 C 5.497029 3.725156 4.736832 12.209907 2.547212 18 C 1.376750 5.972374 7.734901 6.866381 4.435156 19 C 6.848782 5.234993 5.222384 14.210224 3.868332 20 C 6.832543 4.752537 5.280442 13.565736 3.843193 21 C 6.033060 2.198800 1.322379 12.217589 3.600858 22 C 2.313937 6.467524 7.934236 7.778901 4.814400 23 C 7.394418 5.396467 5.486753 14.486445 4.333887 24 C 2.451910 6.674425 8.569329 5.396371 5.539184 25 C 6.379869 1.324081 1.352869 11.665251 4.125836 26 C 3.741734 7.859444 9.644511 4.833328 6.831510 27 C 2.825747 6.459695 8.534822 4.836368 5.589059 28 C 4.875512 8.708223 10.559763 3.510785 7.926305 29 C 4.210825 7.463987 9.553107 3.513664 6.879900 30 C 5.069505 8.536793 10.523250 2.592375 7.953557 31 C 6.464840 9.663497 11.654140 1.162900 9.269886 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931741 2.727349 4.165239 9.403434 2.158223 34 H 4.035028 3.302301 3.920739 11.067069 2.193609 35 H 2.790004 5.280796 7.162726 9.304267 2.824952 36 H 4.061025 5.508384 6.979657 11.054960 2.766180 37 H 3.260366 6.386675 7.983231 10.143531 3.501704 38 H 3.771065 1.927693 4.060082 9.676656 1.934087 39 H 5.267571 3.577579 4.978972 11.507547 2.704053 40 H 7.580473 6.066834 5.770926 15.048755 4.731673 41 H 7.575998 5.333839 5.874453 13.979525 4.713006 42 H 6.384540 3.228064 2.150396 12.828783 4.008292 43 H 3.357448 7.326755 8.676281 7.751873 5.834319 44 H 7.085309 2.103133 2.148642 11.821497 4.961084 45 H 4.105508 8.282526 9.911887 5.634793 7.129409 46 H 2.441784 5.708263 7.866282 5.657898 4.799451 47 H 5.843154 9.662300 11.438461 3.490120 8.908821 48 H 4.840441 7.591837 9.740639 3.495447 7.202460 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840870 4.487819 17 C 3.564623 3.644591 1.396942 3.624534 4.915840 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858861 5.824877 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574178 6.191600 4.755696 2.439139 23 C 5.071455 5.093524 2.798980 5.190299 6.527000 24 C 4.937444 5.543375 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234973 6.569861 6.144496 26 C 6.169194 6.689521 8.337947 6.600713 4.730885 27 C 5.212648 5.777978 7.045878 5.373700 4.116128 28 C 7.358903 7.810968 9.438496 7.674804 5.977201 29 C 6.574465 7.043217 8.314340 6.644275 5.501768 30 C 7.539533 7.971572 9.434572 7.699985 6.305959 31 C 8.913910 9.291636 10.732737 9.006056 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570711 34 H 2.763995 1.090055 2.831465 4.235992 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154345 5.089974 3.427464 5.639892 6.465344 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923202 6.399906 5.613215 43 H 4.949479 5.453523 7.193321 5.796520 3.499384 44 H 6.491989 4.459096 5.035332 7.285575 6.982858 45 H 6.358058 6.877027 8.610101 6.906330 4.863030 46 H 4.554669 5.167820 6.194163 4.614001 3.703125 47 H 8.300480 8.719291 10.425325 8.649496 6.876042 48 H 7.036413 7.468409 8.560270 6.974949 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749319 4.310696 6.805444 4.513111 4.996268 22 C 6.654342 7.295805 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797608 1.470274 9.262299 9.166515 25 C 4.891067 4.357388 7.234407 5.566050 5.089740 26 C 9.125712 9.157978 2.511752 10.491469 10.523049 27 C 8.103117 7.571865 2.480184 9.406865 8.945051 28 C 10.318576 10.149674 3.780782 11.677297 11.528209 29 C 9.422739 8.738922 3.760231 10.709525 10.101958 30 C 10.458640 9.968727 4.274034 11.783286 11.343956 31 C 11.803155 11.185470 5.703488 13.113488 12.551174 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892991 4.130119 4.760258 4.172761 5.125795 35 H 4.573131 3.844172 4.086317 5.594150 4.999562 36 H 3.385465 2.992913 5.344235 4.165924 3.840262 37 H 4.555325 4.623509 4.298514 5.515393 5.570462 38 H 4.028243 2.921369 4.919088 5.086811 4.241245 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673530 4.796427 7.078576 4.364081 5.360504 43 H 7.572297 8.335508 2.219037 8.912428 9.585645 44 H 5.780116 4.911281 7.940747 6.351338 5.550897 45 H 9.253188 9.552985 2.745352 10.620592 10.891501 46 H 7.335039 6.607429 2.664310 8.594653 7.969988 47 H 11.252827 11.181907 4.657736 12.619991 12.558921 48 H 9.759416 8.818155 4.628111 10.992004 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786015 2.540563 9.801303 0.000000 25 C 2.087619 7.659420 5.630177 7.912486 0.000000 26 C 8.847625 3.033577 11.104910 1.402817 9.047184 27 C 7.918440 3.774905 9.755224 1.402566 7.686478 28 C 9.873890 4.416549 12.207279 2.425100 9.858126 29 C 9.047749 4.958018 10.988543 2.425083 8.621167 30 C 9.970240 5.223012 12.161126 2.803999 9.669417 31 C 11.190917 6.628979 13.430967 4.233473 10.738274 32 H 4.946819 4.215609 4.831420 5.688060 6.037824 33 H 3.207409 3.818870 6.134439 4.615527 3.868703 34 H 2.649754 4.587630 5.116978 6.016639 4.136121 35 H 6.394347 4.860309 5.746448 4.886340 6.514142 36 H 6.149231 5.780916 4.332973 6.391114 6.576131 37 H 7.005728 4.634504 5.942484 5.357874 7.589636 38 H 3.681413 5.662937 5.141186 5.599649 3.149105 39 H 4.699354 7.278292 3.375277 7.419476 4.306504 40 H 5.019333 8.504633 2.161953 9.976475 6.308736 41 H 5.786036 9.433602 2.144037 9.841826 5.563821 42 H 1.081225 6.933368 5.151054 8.175993 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465621 44 H 3.132855 8.480298 6.223482 8.477133 1.081300 45 H 9.022550 2.738776 11.351467 2.164044 9.449636 46 H 7.295131 4.034304 8.845749 2.145321 6.955621 47 H 10.738645 5.079315 13.199937 3.408909 10.783026 48 H 9.356982 5.899336 11.139331 3.408914 8.699841 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401606 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711245 4.899734 6.804194 6.136593 6.993261 34 H 7.054656 6.459486 8.268209 7.765146 8.588250 35 H 6.218219 4.678499 7.157648 5.863365 7.011508 36 H 7.681725 6.358343 8.739054 7.596719 8.708124 37 H 6.509745 5.556606 7.608113 6.806784 7.743839 38 H 6.931567 5.233678 7.778662 6.306022 7.511936 39 H 8.809203 7.014400 9.693010 8.088990 9.378343 40 H 11.146725 10.229907 12.381618 11.560004 12.577642 41 H 11.223119 9.490942 12.155843 10.570245 11.864579 42 H 9.169156 8.471490 10.276751 9.657539 10.504955 43 H 2.928297 4.320990 4.264207 5.322742 5.305432 44 H 9.610205 8.099983 10.308278 8.911068 9.992323 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308630 3.266092 0.000000 34 H 9.947891 2.613179 1.780647 0.000000 35 H 8.253534 3.059570 4.236408 4.734748 0.000000 36 H 9.986893 2.501909 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848698 4.879249 1.774771 38 H 8.676355 4.034271 2.581471 3.457316 3.469739 39 H 10.526384 4.294650 4.527795 4.586461 3.524159 40 H 13.934618 4.494935 6.149070 4.652553 6.469012 41 H 13.009059 5.783252 6.605272 6.127334 5.557051 42 H 11.772427 4.907615 3.594989 2.551402 6.828958 43 H 6.640985 5.149686 4.662027 5.370419 5.916745 44 H 10.962716 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844985 5.921252 7.079242 6.683509 46 H 4.601502 5.562985 4.407006 5.949207 3.821462 47 H 2.673087 8.957343 7.696104 9.110814 8.177083 48 H 2.675442 8.042478 6.624610 8.287332 6.081250 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679205 2.436523 0.000000 40 H 4.977238 6.168502 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793164 2.503316 4.298257 42 H 6.415366 7.181847 4.510657 5.360608 4.650397 43 H 6.817139 5.595817 6.657952 8.339778 9.342865 44 H 7.260024 8.336292 3.674931 4.696779 7.128559 45 H 7.993381 6.720347 7.462429 9.316090 11.186731 46 H 5.525622 4.944580 4.318933 5.993792 9.470384 47 H 9.725522 8.521640 8.810709 10.751660 13.286371 48 H 7.841966 7.221281 6.389077 8.062062 11.900629 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598374 0.000000 44 H 5.837697 4.163681 9.288345 0.000000 45 H 11.662568 9.220973 2.269546 10.095516 0.000000 46 H 8.469989 7.912923 4.787384 7.344829 4.295206 47 H 13.207958 11.094204 4.716704 11.239963 2.456075 48 H 10.513077 10.057273 6.343991 8.869025 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382132586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2125 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1426 435. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000161 -0.000000919 -0.000000609 2 9 0.000000099 -0.000000837 -0.000000247 3 9 0.000000032 0.000000167 -0.000000170 4 8 -0.000000038 0.000000418 0.000000165 5 7 0.000000048 -0.000000441 0.000000770 6 7 0.000000064 -0.000000013 -0.000000341 7 7 -0.000000220 0.000000072 0.000001169 8 7 -0.000000138 -0.000000358 0.000001404 9 7 -0.000000115 0.000001043 0.000000162 10 6 0.000000019 -0.000000009 -0.000000003 11 6 0.000000103 -0.000000148 -0.000000508 12 6 -0.000000012 -0.000000429 0.000000367 13 6 0.000000042 0.000000006 -0.000000001 14 6 0.000000084 0.000000301 -0.000000849 15 6 0.000000073 -0.000000300 -0.000000531 16 6 0.000000036 -0.000000385 -0.000000154 17 6 -0.000000088 0.000000475 -0.000000032 18 6 0.000000121 -0.000000269 -0.000000360 19 6 0.000000025 -0.000000342 -0.000000256 20 6 -0.000000053 0.000000525 -0.000000001 21 6 -0.000000123 -0.000000633 0.000001077 22 6 0.000000131 -0.000000739 -0.000000605 23 6 0.000000015 0.000000114 -0.000000108 24 6 -0.000000015 -0.000000007 -0.000000286 25 6 -0.000000244 0.000000003 0.000001537 26 6 0.000000038 -0.000000218 -0.000000353 27 6 -0.000000031 0.000000500 -0.000000089 28 6 0.000000020 0.000000025 -0.000000189 29 6 -0.000000141 0.000000771 -0.000000027 30 6 -0.000000066 0.000000525 -0.000000014 31 6 0.000000059 0.000000857 -0.000000002 32 1 0.000000123 -0.000000457 -0.000000661 33 1 -0.000000028 -0.000000452 0.000000417 34 1 0.000000020 -0.000000809 0.000000258 35 1 0.000000065 0.000000619 -0.000000758 36 1 0.000000079 0.000000406 -0.000000913 37 1 0.000000158 0.000000195 -0.000001246 38 1 -0.000000118 0.000000438 0.000000510 39 1 -0.000000071 0.000000793 0.000000119 40 1 0.000000103 -0.000000660 -0.000000308 41 1 -0.000000067 0.000000881 0.000000069 42 1 -0.000000078 -0.000001049 0.000001048 43 1 0.000000152 -0.000001036 -0.000000556 44 1 -0.000000266 0.000000259 0.000001804 45 1 0.000000118 -0.000000597 -0.000000460 46 1 -0.000000032 0.000000676 -0.000000083 47 1 0.000000059 -0.000000126 -0.000000258 48 1 -0.000000101 0.000001164 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000024 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 65 DE= 4.09D-12 DEPred=-3.85D-11 R=-1.06D-01 Trust test=-1.06D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00122 0.00268 0.00301 0.00364 0.00524 Eigenvalues --- 0.00559 0.00961 0.01268 0.01478 0.01501 Eigenvalues --- 0.01800 0.01925 0.02002 0.02051 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02167 0.02175 Eigenvalues --- 0.02190 0.02202 0.02207 0.02228 0.02239 Eigenvalues --- 0.02246 0.02263 0.02271 0.02287 0.02464 Eigenvalues --- 0.02506 0.02561 0.02873 0.03139 0.03890 Eigenvalues --- 0.04865 0.04911 0.05482 0.05608 0.05650 Eigenvalues --- 0.05702 0.05836 0.06234 0.06411 0.06519 Eigenvalues --- 0.06947 0.08222 0.08292 0.09314 0.12453 Eigenvalues --- 0.14496 0.15023 0.15321 0.15970 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16041 0.16076 0.16221 0.16741 0.17726 Eigenvalues --- 0.17876 0.18809 0.20004 0.22028 0.22161 Eigenvalues --- 0.22721 0.22951 0.23234 0.24005 0.24112 Eigenvalues --- 0.24464 0.24633 0.24799 0.24945 0.25057 Eigenvalues --- 0.25140 0.25751 0.25831 0.26448 0.27144 Eigenvalues --- 0.27365 0.28285 0.29002 0.29842 0.30993 Eigenvalues --- 0.32180 0.32939 0.33804 0.34449 0.34481 Eigenvalues --- 0.34497 0.34546 0.34819 0.34943 0.35216 Eigenvalues --- 0.35396 0.35420 0.35475 0.35518 0.35585 Eigenvalues --- 0.35614 0.35660 0.35896 0.35934 0.36070 Eigenvalues --- 0.36324 0.41350 0.42043 0.42351 0.42481 Eigenvalues --- 0.43028 0.44486 0.44890 0.45577 0.46317 Eigenvalues --- 0.46632 0.46733 0.47399 0.47590 0.47641 Eigenvalues --- 0.48391 0.49307 0.49749 0.50751 0.52258 Eigenvalues --- 0.53248 0.53925 0.55584 0.56722 0.60871 Eigenvalues --- 0.63439 0.66316 1.26422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-7.95504655D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76282 0.23718 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 -0.00000 0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 0.00000 3.23851 R3 2.55861 0.00000 -0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 -0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 -0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 -0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 0.00000 2.49893 R14 2.55655 -0.00000 -0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 -0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 -0.00000 0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 0.00000 2.89330 R20 2.84450 -0.00000 -0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 -0.00000 0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 -0.00000 0.00000 2.63680 R25 2.63984 0.00000 -0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R28 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 -0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 -0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 -0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 -0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 -0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 -0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 -0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 -0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 0.00000 2.04912 R47 2.65060 0.00000 -0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 -0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 -0.00000 0.00000 0.00000 2.64865 R50 2.05025 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.266549D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735714 2.573464 2 9 0 -3.567713 -1.080796 1.756225 3 9 0 -7.015167 -1.102655 -1.407328 4 8 0 -0.869541 0.254831 -1.276632 5 7 0 -2.101411 2.039943 0.701049 6 7 0 1.542116 -1.029969 0.243579 7 7 0 -1.792103 2.733222 -0.416299 8 7 0 -3.458181 3.759795 0.705527 9 7 0 8.625532 0.996983 -1.659490 10 6 0 -1.554068 -0.222830 -0.148142 11 6 0 -0.890935 -1.577609 0.259579 12 6 0 -1.412763 0.801643 1.002527 13 6 0 -3.035296 -0.462275 -0.472182 14 6 0 -0.803687 -2.531199 -0.935090 15 6 0 0.471256 -1.400489 0.875066 16 6 0 -3.968250 -0.876542 0.479098 17 6 0 -3.517115 -0.278018 -1.770391 18 6 0 2.642940 -0.980769 1.068930 19 6 0 -5.306171 -1.098198 0.197463 20 6 0 -4.851313 -0.488166 -2.104646 21 6 0 -3.097130 2.664164 1.351992 22 6 0 2.394493 -1.330955 2.373641 23 6 0 -5.726275 -0.895030 -1.109081 24 6 0 3.935802 -0.567074 0.504066 25 6 0 -2.635845 3.752548 -0.368701 26 6 0 5.120710 -0.612732 1.253602 27 6 0 3.993189 -0.111747 -0.821293 28 6 0 6.326436 -0.211347 0.702652 29 6 0 5.194613 0.291314 -1.382622 30 6 0 6.371498 0.245308 -0.622803 31 6 0 7.614122 0.659719 -1.195120 32 1 0 -1.539169 -2.019389 1.023190 33 1 0 -0.350882 1.020550 1.141926 34 1 0 -1.825744 0.413264 1.933563 35 1 0 -0.142109 -2.116934 -1.697045 36 1 0 -1.792074 -2.691361 -1.373483 37 1 0 -0.407295 -3.498352 -0.614836 38 1 0 -1.043315 1.214366 -1.337381 39 1 0 -2.808360 0.031735 -2.530127 40 1 0 -5.993344 -1.417628 0.971689 41 1 0 -5.213282 -0.341972 -3.116034 42 1 0 -3.514931 2.294125 2.278039 43 1 0 3.077213 -1.367808 3.210361 44 1 0 -2.648505 4.514067 -1.136255 45 1 0 5.108015 -0.972591 2.277356 46 1 0 3.076930 -0.078950 -1.400265 47 1 0 7.237939 -0.251513 1.289541 48 1 0 5.229500 0.643850 -2.408099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434420 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623873 4.273435 6.295122 0.000000 5 N 5.083534 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329262 8.715380 3.126954 4.786326 7 N 5.943738 4.734911 6.555645 2.780956 1.350842 8 N 7.164158 4.954522 6.384334 4.786939 2.190603 9 N 9.356667 12.831972 15.783014 9.531726 11.033006 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391284 3.840160 12 C 3.680469 2.958961 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121491 6.391105 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027809 4.299473 16 C 5.225329 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249368 9.971245 4.400669 5.636391 19 C 6.528651 2.335011 2.344363 4.866963 4.513538 20 C 7.397162 4.111588 2.355019 4.134266 4.671747 21 C 5.965248 3.795994 6.095390 4.204367 1.343442 22 C 1.713746 5.999307 10.143448 5.147147 5.862906 23 C 7.489790 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624602 11.129420 5.190158 6.579002 25 C 7.083941 5.361427 6.620439 4.022213 2.088780 26 C 4.709848 8.715527 12.433827 6.560324 7.713690 27 C 4.973597 8.046733 11.068389 4.897741 6.640139 28 C 6.084224 9.988001 13.536795 7.477766 8.723354 29 C 6.292200 9.408156 12.289120 6.065190 7.786613 30 C 6.770532 10.305641 13.477213 7.270504 8.761477 31 C 8.196128 11.695011 14.736590 8.493711 9.994601 32 H 2.772039 2.352294 6.060888 3.302977 4.110726 33 H 3.292275 3.891147 7.444420 2.589355 2.073134 34 H 3.408389 2.301764 6.355286 3.353323 2.059409 35 H 4.377547 4.973270 6.953533 2.516182 5.183564 36 H 4.786382 3.942320 5.459472 3.088768 5.175385 37 H 3.819861 4.631928 7.073286 3.839013 5.939216 38 H 5.213675 4.605513 6.405974 0.977035 2.440561 39 H 6.462998 4.493011 4.499416 2.319491 3.869518 40 H 6.929776 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470592 42 H 5.868737 3.415431 6.113239 4.877755 2.132966 43 H 2.449011 6.808226 11.101779 6.192167 6.687867 44 H 8.019496 6.365051 7.119606 4.617955 3.129902 45 H 4.442810 8.692040 12.671439 7.061769 7.970943 46 H 4.898033 7.424178 10.143887 3.962491 5.976658 47 H 6.786612 10.847472 14.530952 8.518971 9.634342 48 H 7.114954 9.884683 12.409017 6.215293 8.084438 6 7 8 9 10 6 N 0.000000 7 N 5.070903 0.000000 8 N 6.939611 2.255696 0.000000 9 N 7.609533 10.634246 12.619135 0.000000 10 C 3.223549 2.977720 4.496188 10.363222 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558386 2.426513 3.608685 10.387101 1.547111 13 C 4.667685 3.429264 4.403602 11.811606 1.535048 14 C 3.024193 5.381472 7.022434 10.093711 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517530 4.309031 4.669803 12.910732 2.578574 17 C 5.497028 3.725157 4.736832 12.209906 2.547212 18 C 1.376749 5.972373 7.734901 6.866381 4.435156 19 C 6.848782 5.234994 5.222385 14.210223 3.868332 20 C 6.832542 4.752538 5.280441 13.565735 3.843193 21 C 6.033058 2.198800 1.322379 12.217583 3.600858 22 C 2.313937 6.467526 7.934239 7.778900 4.814401 23 C 7.394417 5.396469 5.486753 14.486444 4.333887 24 C 2.451910 6.674423 8.569327 5.396371 5.539183 25 C 6.379867 1.324081 1.352869 11.665243 4.125836 26 C 3.741733 7.859450 9.644519 4.833329 6.831512 27 C 2.825747 6.459681 8.534808 4.836368 5.589055 28 C 4.875512 8.708227 10.559769 3.510786 7.926306 29 C 4.210826 7.463973 9.553092 3.513664 6.879896 30 C 5.069505 8.536788 10.523245 2.592375 7.953556 31 C 6.464841 9.663491 11.654134 1.162900 9.269885 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931739 2.727349 4.165239 9.403430 2.158223 34 H 4.035028 3.302301 3.920739 11.067066 2.193609 35 H 2.790005 5.280796 7.162725 9.304269 2.824952 36 H 4.061026 5.508385 6.979657 11.054962 2.766180 37 H 3.260367 6.386675 7.983230 10.143535 3.501704 38 H 3.771064 1.927692 4.060081 9.676653 1.934087 39 H 5.267570 3.577580 4.978971 11.507546 2.704053 40 H 7.580473 6.066835 5.770927 15.048754 4.731674 41 H 7.575997 5.333840 5.874453 13.979525 4.713006 42 H 6.384539 3.228064 2.150396 12.828779 4.008292 43 H 3.357448 7.326756 8.676284 7.751873 5.834320 44 H 7.085307 2.103133 2.148642 11.821488 4.961084 45 H 4.105506 8.282540 9.911905 5.634794 7.129413 46 H 2.441785 5.708239 7.866258 5.657898 4.799443 47 H 5.843153 9.662308 11.438473 3.490120 8.908824 48 H 4.840441 7.591815 9.740616 3.495447 7.202453 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840870 4.487819 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858861 5.824877 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620228 6.122289 5.429755 22 C 3.914605 4.574180 6.191600 4.755695 2.439139 23 C 5.071455 5.093524 2.798980 5.190299 6.527000 24 C 4.937444 5.543374 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234974 6.569861 6.144496 26 C 6.169193 6.689526 8.337949 6.600709 4.730885 27 C 5.212649 5.777969 7.045875 5.373706 4.116128 28 C 7.358902 7.810972 9.438497 7.674801 5.977201 29 C 6.574465 7.043208 8.314336 6.644280 5.501769 30 C 7.539533 7.971570 9.434571 7.699986 6.305959 31 C 8.913910 9.291633 10.732735 9.006058 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154344 5.089974 3.427464 5.639892 6.465344 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876377 3.923201 6.399906 5.613216 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035333 7.285574 6.982857 45 H 6.358057 6.877037 8.610104 6.906322 4.863029 46 H 4.554670 5.167804 6.194157 4.614012 3.703126 47 H 8.300480 8.719298 10.425327 8.649491 6.876041 48 H 7.036414 7.468396 8.560265 6.974958 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749318 4.310695 6.805444 4.513111 4.996267 22 C 6.654343 7.295806 1.373546 8.005633 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797607 1.470274 9.262298 9.166514 25 C 4.891068 4.357388 7.234407 5.566051 5.089740 26 C 9.125713 9.157979 2.511752 10.491470 10.523049 27 C 8.103114 7.571863 2.480184 9.406862 8.945049 28 C 10.318577 10.149674 3.780782 11.677298 11.528210 29 C 9.422736 8.738919 3.760231 10.709523 10.101956 30 C 10.458639 9.968726 4.274034 11.783285 11.343955 31 C 11.803154 11.185470 5.703488 13.113487 12.551173 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892991 4.130118 4.760259 4.172761 5.125795 35 H 4.573131 3.844172 4.086317 5.594150 4.999562 36 H 3.385465 2.992913 5.344235 4.165924 3.840262 37 H 4.555325 4.623509 4.298514 5.515393 5.570462 38 H 4.028243 2.921369 4.919088 5.086811 4.241245 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673529 4.796426 7.078577 4.364080 5.360502 43 H 7.572298 8.335509 2.219036 8.912429 9.585645 44 H 5.780117 4.911282 7.940746 6.351340 5.550899 45 H 9.253191 9.552987 2.745352 10.620594 10.891502 46 H 7.335034 6.607424 2.664310 8.594649 7.969984 47 H 11.252829 11.181909 4.657736 12.619993 12.558922 48 H 9.759412 8.818151 4.628111 10.992000 10.148711 21 22 23 24 25 21 C 0.000000 22 C 6.867508 0.000000 23 C 5.063314 8.846822 0.000000 24 C 7.786014 2.540563 9.801303 0.000000 25 C 2.087619 7.659422 5.630178 7.912484 0.000000 26 C 8.847633 3.033577 11.104911 1.402816 9.047191 27 C 7.918427 3.774904 9.755222 1.402566 7.686463 28 C 9.873895 4.416549 12.207279 2.425100 9.858131 29 C 9.047736 4.958018 10.988541 2.425083 8.621151 30 C 9.970236 5.223011 12.161125 2.803999 9.669412 31 C 11.190912 6.628979 13.430966 4.233473 10.738267 32 H 4.946819 4.215609 4.831420 5.688060 6.037824 33 H 3.207409 3.818872 6.134439 4.615525 3.868703 34 H 2.649754 4.587633 5.116978 6.016639 4.136122 35 H 6.394347 4.860308 5.746448 4.886340 6.514141 36 H 6.149230 5.780915 4.332973 6.391115 6.576131 37 H 7.005728 4.634503 5.942484 5.357875 7.589636 38 H 3.681413 5.662938 5.141186 5.599648 3.149105 39 H 4.699353 7.278292 3.375277 7.419476 4.306504 40 H 5.019333 8.504633 2.161953 9.976475 6.308737 41 H 5.786035 9.433602 2.144037 9.841826 5.563822 42 H 1.081225 6.933371 5.151052 8.175993 3.147224 43 H 7.604791 1.080540 9.817460 2.949980 8.465623 44 H 3.132855 8.480299 6.223483 8.477131 1.081300 45 H 9.022566 2.738777 11.351468 2.164044 9.449652 46 H 7.295109 4.034303 8.845745 2.145321 6.955595 47 H 10.738656 5.079315 13.199938 3.408909 10.783037 48 H 9.356962 5.899335 11.139328 3.408914 8.699816 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711252 4.899723 6.804198 6.136582 6.993258 34 H 7.054661 6.459478 8.268212 7.765138 8.588248 35 H 6.218215 4.678505 7.157645 5.863371 7.011509 36 H 7.681721 6.358348 8.739051 7.596724 8.708125 37 H 6.509739 5.556616 7.608109 6.806793 7.743842 38 H 6.931571 5.233670 7.778665 6.306014 7.511933 39 H 8.809205 7.014398 9.693011 8.088988 9.378342 40 H 11.146726 10.229905 12.381618 11.560001 12.577642 41 H 11.223119 9.490941 12.155843 10.570243 11.864579 42 H 9.169164 8.471479 10.276757 9.657528 10.504952 43 H 2.928297 4.320988 4.264207 5.322740 5.305431 44 H 9.610212 8.099967 10.308282 8.911051 9.992317 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308627 3.266092 0.000000 34 H 9.947888 2.613179 1.780647 0.000000 35 H 8.253536 3.059570 4.236408 4.734748 0.000000 36 H 9.986895 2.501909 4.709841 4.536120 1.776806 37 H 9.053696 2.480242 4.848698 4.879250 1.774771 38 H 8.676352 4.034271 2.581471 3.457316 3.469739 39 H 10.526383 4.294650 4.527795 4.586461 3.524159 40 H 13.934617 4.494935 6.149070 4.652553 6.469012 41 H 13.009058 5.783252 6.605272 6.127334 5.557051 42 H 11.772423 4.907615 3.594990 2.551402 6.828957 43 H 6.640984 5.149686 4.662029 5.370421 5.916744 44 H 10.962709 6.969927 4.761706 5.188189 7.111025 45 H 4.582913 6.844983 5.921264 7.079252 6.683501 46 H 4.601502 5.562986 4.406987 5.949194 3.821475 47 H 2.673087 8.957342 7.696112 9.110821 8.177078 48 H 2.675442 8.042480 6.624594 8.287320 6.081260 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679206 2.436523 0.000000 40 H 4.977238 6.168502 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793164 2.503316 4.298257 42 H 6.415366 7.181846 4.510657 5.360607 4.650397 43 H 6.817139 5.595816 6.657953 8.339778 9.342866 44 H 7.260024 8.336291 3.674930 4.696779 7.128560 45 H 7.993374 6.720334 7.462437 9.316092 11.186733 46 H 5.525632 4.944596 4.318917 5.993787 9.470380 47 H 9.725518 8.521633 8.810714 10.751662 13.286373 48 H 7.841975 7.221294 6.389064 8.062058 11.900626 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478928 7.598378 0.000000 44 H 5.837698 4.163681 9.288346 0.000000 45 H 11.662569 9.220989 2.269549 10.095532 0.000000 46 H 8.469986 7.912903 4.787382 7.344802 4.295206 47 H 13.207959 11.094216 4.716705 11.239974 2.456076 48 H 10.513074 10.057255 6.343990 8.868999 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382480038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3404 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3708. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3314 2886. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000164 -0.000000927 -0.000000594 2 9 0.000000096 -0.000000836 -0.000000244 3 9 -0.000000016 0.000000158 -0.000000181 4 8 -0.000000053 0.000000425 0.000000186 5 7 -0.000000154 -0.000000276 0.000000871 6 7 -0.000000001 -0.000000022 -0.000000359 7 7 -0.000000156 0.000000033 0.000001097 8 7 -0.000000203 -0.000000509 0.000001622 9 7 -0.000000152 0.000001021 0.000000177 10 6 -0.000000038 -0.000000029 -0.000000038 11 6 0.000000069 -0.000000140 -0.000000527 12 6 -0.000000001 -0.000000462 0.000000387 13 6 -0.000000021 0.000000003 -0.000000041 14 6 0.000000088 0.000000311 -0.000000868 15 6 0.000000137 -0.000000293 -0.000000555 16 6 0.000000115 -0.000000348 -0.000000240 17 6 -0.000000007 0.000000467 0.000000081 18 6 0.000000094 -0.000000264 -0.000000421 19 6 0.000000033 -0.000000352 -0.000000218 20 6 -0.000000003 0.000000544 -0.000000032 21 6 -0.000000094 -0.000000683 0.000001115 22 6 0.000000103 -0.000000765 -0.000000516 23 6 0.000000010 0.000000110 -0.000000081 24 6 0.000000060 0.000000009 -0.000000276 25 6 -0.000000127 0.000000001 0.000001415 26 6 0.000000022 -0.000000206 -0.000000351 27 6 -0.000000020 0.000000490 -0.000000105 28 6 -0.000000001 0.000000033 -0.000000157 29 6 -0.000000130 0.000000757 -0.000000047 30 6 -0.000000095 0.000000528 -0.000000036 31 6 0.000000100 0.000000877 -0.000000018 32 1 0.000000136 -0.000000455 -0.000000659 33 1 -0.000000023 -0.000000444 0.000000419 34 1 0.000000034 -0.000000798 0.000000238 35 1 0.000000049 0.000000607 -0.000000737 36 1 0.000000101 0.000000409 -0.000000902 37 1 0.000000157 0.000000200 -0.000001248 38 1 -0.000000109 0.000000423 0.000000508 39 1 -0.000000096 0.000000787 0.000000126 40 1 0.000000095 -0.000000663 -0.000000309 41 1 -0.000000083 0.000000883 0.000000053 42 1 -0.000000035 -0.000001004 0.000000947 43 1 0.000000162 -0.000001033 -0.000000544 44 1 -0.000000273 0.000000310 0.000001760 45 1 0.000000120 -0.000000576 -0.000000460 46 1 -0.000000034 0.000000662 -0.000000091 47 1 0.000000071 -0.000000108 -0.000000254 48 1 -0.000000092 0.000001145 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001760 RMS 0.000000494 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 0.000000020 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 66 DE= -4.96D-11 DEPred=-3.27D-12 R= 1.52D+01 Trust test= 1.52D+01 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00111 0.00245 0.00308 0.00360 0.00529 Eigenvalues --- 0.00600 0.00960 0.01294 0.01481 0.01506 Eigenvalues --- 0.01799 0.01927 0.02008 0.02052 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02167 0.02175 Eigenvalues --- 0.02191 0.02202 0.02206 0.02230 0.02242 Eigenvalues --- 0.02247 0.02264 0.02271 0.02288 0.02462 Eigenvalues --- 0.02506 0.02563 0.02876 0.03134 0.03891 Eigenvalues --- 0.04865 0.04911 0.05486 0.05611 0.05654 Eigenvalues --- 0.05710 0.05833 0.06231 0.06421 0.06515 Eigenvalues --- 0.06938 0.08203 0.08298 0.09321 0.12482 Eigenvalues --- 0.14521 0.15058 0.15293 0.15971 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16041 0.16081 0.16229 0.16758 0.17717 Eigenvalues --- 0.17884 0.18808 0.19903 0.22029 0.22181 Eigenvalues --- 0.22711 0.22963 0.23268 0.24035 0.24119 Eigenvalues --- 0.24464 0.24633 0.24801 0.24947 0.25049 Eigenvalues --- 0.25125 0.25759 0.25834 0.26430 0.27214 Eigenvalues --- 0.27388 0.28309 0.28991 0.29848 0.30985 Eigenvalues --- 0.32168 0.32930 0.33808 0.34455 0.34482 Eigenvalues --- 0.34511 0.34544 0.34823 0.34952 0.35221 Eigenvalues --- 0.35395 0.35420 0.35478 0.35519 0.35586 Eigenvalues --- 0.35613 0.35667 0.35902 0.35925 0.36063 Eigenvalues --- 0.36321 0.41419 0.42081 0.42385 0.42601 Eigenvalues --- 0.43032 0.44436 0.44927 0.45578 0.46337 Eigenvalues --- 0.46634 0.46901 0.47421 0.47609 0.47641 Eigenvalues --- 0.48403 0.49294 0.49810 0.50752 0.52308 Eigenvalues --- 0.53240 0.53962 0.55621 0.56740 0.61025 Eigenvalues --- 0.63558 0.66258 1.26509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.31763857D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10994813D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 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0.00000 3.13193 D84 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13419 0.00000 0.00000 -0.00001 -0.00001 -3.13419 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D89 -3.03675 -0.00000 0.00000 -0.00004 -0.00004 -3.03679 D90 0.10567 -0.00000 0.00000 -0.00004 -0.00004 0.10562 D91 0.11072 -0.00000 0.00000 -0.00004 -0.00004 0.11068 D92 -3.03005 -0.00000 0.00000 -0.00004 -0.00004 -3.03009 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D97 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00001 -0.00001 0.01444 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00001 -0.00001 -3.12797 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13658 D106 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.154825D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735704 2.573461 2 9 0 -3.567715 -1.080803 1.756219 3 9 0 -7.015162 -1.102655 -1.407340 4 8 0 -0.869540 0.254846 -1.276625 5 7 0 -2.101419 2.039941 0.701067 6 7 0 1.542118 -1.029968 0.243575 7 7 0 -1.792117 2.733229 -0.416278 8 7 0 -3.458202 3.759784 0.705555 9 7 0 8.625544 0.996950 -1.659500 10 6 0 -1.554068 -0.222824 -0.148140 11 6 0 -0.890933 -1.577605 0.259572 12 6 0 -1.412766 0.801643 1.002536 13 6 0 -3.035294 -0.462270 -0.472184 14 6 0 -0.803683 -2.531187 -0.935101 15 6 0 0.471257 -1.400485 0.875061 16 6 0 -3.968250 -0.876543 0.479093 17 6 0 -3.517112 -0.278007 -1.770393 18 6 0 2.642942 -0.980765 1.068927 19 6 0 -5.306170 -1.098202 0.197453 20 6 0 -4.851308 -0.488157 -2.104651 21 6 0 -3.097143 2.664151 1.352014 22 6 0 2.394492 -1.330946 2.373639 23 6 0 -5.726272 -0.895028 -1.109091 24 6 0 3.935805 -0.567074 0.504063 25 6 0 -2.635865 3.752549 -0.368673 26 6 0 5.120704 -0.612683 1.253616 27 6 0 3.993204 -0.111803 -0.821314 28 6 0 6.326432 -0.211306 0.702665 29 6 0 5.194629 0.291250 -1.382646 30 6 0 6.371505 0.245291 -0.622809 31 6 0 7.614132 0.659693 -1.195129 32 1 0 -1.539167 -2.019390 1.023181 33 1 0 -0.350886 1.020552 1.141935 34 1 0 -1.825745 0.413256 1.933570 35 1 0 -0.142107 -2.116915 -1.697055 36 1 0 -1.792069 -2.691350 -1.373495 37 1 0 -0.407287 -3.498340 -0.614854 38 1 0 -1.043320 1.214381 -1.337371 39 1 0 -2.808357 0.031751 -2.530126 40 1 0 -5.993343 -1.417636 0.971677 41 1 0 -5.213276 -0.341958 -3.116039 42 1 0 -3.514941 2.294104 2.278058 43 1 0 3.077211 -1.367800 3.210360 44 1 0 -2.648530 4.514073 -1.136223 45 1 0 5.108002 -0.972494 2.277387 46 1 0 3.076952 -0.079041 -1.400299 47 1 0 7.237928 -0.251433 1.289568 48 1 0 5.229525 0.643742 -2.408137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623867 4.273435 6.295122 0.000000 5 N 5.083522 3.605886 6.202109 2.935192 0.000000 6 N 2.562773 5.329266 8.715381 3.126956 4.786335 7 N 5.943729 4.734905 6.555640 2.780958 1.350842 8 N 7.164145 4.954510 6.384325 4.786940 2.190603 9 N 9.356669 12.831981 15.783016 9.531733 11.033034 10 C 3.868393 2.901290 5.673027 1.403647 2.478074 11 C 2.836043 3.106754 6.364775 2.391283 3.840160 12 C 3.680458 2.958960 6.389108 2.405963 1.448624 13 C 5.015972 2.373148 4.138111 2.419064 2.917139 14 C 3.915311 4.121491 6.391102 2.807660 5.025572 15 C 1.752095 4.146316 7.832276 3.027807 4.299474 16 C 5.225327 1.353957 3.590743 3.736922 3.469901 17 C 6.255214 3.617185 3.612230 2.745428 3.672217 18 C 2.539673 6.249371 9.971245 4.400668 5.636395 19 C 6.528649 2.335011 2.344363 4.866963 4.513535 20 C 7.397159 4.111588 2.355019 4.134266 4.671747 21 C 5.965234 3.795984 6.095386 4.204368 1.343442 22 C 1.713746 5.999307 10.143447 5.147142 5.862900 23 C 7.489788 3.592197 1.339141 4.993808 5.003026 24 C 3.981609 7.624607 11.129421 5.190159 6.579013 25 C 7.083930 5.361418 6.620429 4.022214 2.088780 26 C 4.709848 8.715524 12.433825 6.560317 7.713675 27 C 4.973598 8.046746 11.068394 4.897757 6.640186 28 C 6.084225 9.988000 13.536793 7.477761 8.723348 29 C 6.292201 9.408170 12.289125 6.065205 7.786661 30 C 6.770533 10.305649 13.477215 7.270510 8.761499 31 C 8.196129 11.695019 14.736592 8.493717 9.994627 32 H 2.772040 2.352296 6.060888 3.302977 4.110724 33 H 3.292265 3.891147 7.444420 2.589352 2.073134 34 H 3.408375 2.301766 6.355291 3.353323 2.059409 35 H 4.377553 4.973270 6.953528 2.516182 5.183565 36 H 4.786386 3.942319 5.459468 3.088772 5.175385 37 H 3.819870 4.631930 7.073285 3.839014 5.939216 38 H 5.213669 4.605511 6.405970 0.977034 2.440563 39 H 6.462995 4.493011 4.499415 2.319492 3.869521 40 H 6.929776 2.571504 2.608266 5.839984 5.212978 41 H 8.352812 5.195446 2.597134 4.754751 5.470594 42 H 5.868721 3.415420 6.113238 4.877754 2.132966 43 H 2.449010 6.808226 11.101777 6.192162 6.687860 44 H 8.019486 6.365041 7.119593 4.617957 3.129902 45 H 4.442810 8.692031 12.671435 7.061755 7.970903 46 H 4.898035 7.424198 10.143895 3.962521 5.976734 47 H 6.786612 10.847467 14.530949 8.518962 9.634321 48 H 7.114955 9.884703 12.409024 6.215317 8.084508 6 7 8 9 10 6 N 0.000000 7 N 5.070915 0.000000 8 N 6.939622 2.255696 0.000000 9 N 7.609533 10.634280 12.619177 0.000000 10 C 3.223553 2.977719 4.496186 10.363230 0.000000 11 C 2.493973 4.455580 5.939486 10.043630 1.562500 12 C 3.558393 2.426513 3.608685 10.387119 1.547112 13 C 4.667687 3.429260 4.403596 11.811612 1.535047 14 C 3.024189 5.381473 7.022431 10.093701 2.551651 15 C 1.297229 4.886513 6.488279 8.869277 2.556515 16 C 5.517532 4.309025 4.669793 12.910739 2.578574 17 C 5.497028 3.725155 4.736829 12.209910 2.547212 18 C 1.376750 5.972380 7.734908 6.866381 4.435157 19 C 6.848784 5.234988 5.222373 14.210228 3.868332 20 C 6.832542 4.752534 5.280436 13.565737 3.843193 21 C 6.033067 2.198800 1.322379 12.217617 3.600856 22 C 2.313936 6.467522 7.934234 7.778902 4.814398 23 C 7.394418 5.396463 5.486744 14.486447 4.333887 24 C 2.451910 6.674438 8.569343 5.396371 5.539186 25 C 6.379879 1.324081 1.352869 11.665286 4.125835 26 C 3.741735 7.859438 9.644504 4.833329 6.831507 27 C 2.825745 6.459736 8.534867 4.836368 5.589071 28 C 4.875513 8.708224 10.559765 3.510786 7.926303 29 C 4.210824 7.464030 9.553156 3.513664 6.879912 30 C 5.069505 8.536815 10.523277 2.592375 7.953562 31 C 6.464841 9.663523 11.654172 1.162900 9.269892 32 H 3.328823 4.972264 6.097740 10.936929 2.144730 33 H 2.931748 2.727349 4.165241 9.403450 2.158223 34 H 4.035032 3.302301 3.920738 11.067081 2.193610 35 H 2.790003 5.280797 7.162724 9.304261 2.824952 36 H 4.061023 5.508386 6.979654 11.054954 2.766181 37 H 3.260360 6.386676 7.983228 10.143517 3.501704 38 H 3.771072 1.927695 4.060083 9.676671 1.934086 39 H 5.267570 3.577580 4.978972 11.507549 2.704054 40 H 7.580475 6.066828 5.770914 15.048760 4.731673 41 H 7.575996 5.333837 5.874449 13.979525 4.713006 42 H 6.384546 3.228064 2.150396 12.828809 4.008289 43 H 3.357448 7.326752 8.676278 7.751876 5.834316 44 H 7.085320 2.103133 2.148642 11.821536 4.961083 45 H 4.105511 8.282502 9.911859 5.634793 7.129401 46 H 2.441781 5.708326 7.866348 5.657898 4.799470 47 H 5.843155 9.662289 11.438450 3.490120 8.908817 48 H 4.840439 7.591898 9.740708 3.495448 7.202476 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531070 3.902970 3.078116 0.000000 15 C 1.505245 2.900890 3.871850 2.486091 0.000000 16 C 3.163788 3.101741 1.395333 3.840869 4.487820 17 C 3.564621 3.644592 1.396942 3.624531 4.915839 18 C 3.674173 4.430592 5.906456 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858860 5.824877 20 C 4.739306 4.810589 2.442033 4.682424 6.167717 21 C 4.904415 2.535389 3.620225 6.122286 5.429755 22 C 3.914605 4.574174 6.191598 4.755698 2.439139 23 C 5.071455 5.093525 2.798980 5.190296 6.526999 24 C 4.937444 5.543381 7.039906 5.328384 3.582639 25 C 5.643582 3.476210 4.234968 6.569861 6.144498 26 C 6.169196 6.689513 8.337944 6.600719 4.730886 27 C 5.212647 5.778003 7.045886 5.373685 4.116127 28 C 7.358904 7.810965 9.438495 7.674807 5.977202 29 C 6.574463 7.043242 8.314347 6.644260 5.501768 30 C 7.539533 7.971584 9.434575 7.699979 6.305959 31 C 8.913909 9.291650 10.732741 9.006049 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796540 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831468 4.235992 3.112285 35 H 2.163328 4.173769 3.550872 1.090814 2.739575 36 H 2.172414 4.241508 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718949 38 H 3.220036 2.404581 2.743659 3.774722 3.745174 39 H 3.748194 3.875579 2.128540 3.623737 4.939886 40 H 5.154345 5.089974 3.427464 5.639891 6.465345 41 H 5.621763 5.719647 3.427543 5.384582 7.025901 42 H 5.094097 2.876375 3.923198 6.399902 5.613214 43 H 4.949478 5.453518 7.193319 5.796521 3.499383 44 H 6.491989 4.459096 5.035327 7.285574 6.982860 45 H 6.358062 6.877006 8.610095 6.906346 4.863033 46 H 4.554665 5.167861 6.194176 4.613973 3.703123 47 H 8.300482 8.719281 10.425321 8.649505 6.876043 48 H 7.036410 7.468444 8.560282 6.974927 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749311 4.310695 6.805448 4.513104 4.996266 22 C 6.654342 7.295803 1.373546 8.005632 8.559614 23 C 2.369243 2.387137 8.648402 1.387380 1.386452 24 C 7.910150 7.797608 1.470274 9.262301 9.166514 25 C 4.891059 4.357384 7.234415 5.566041 5.089734 26 C 9.125710 9.157975 2.511752 10.491468 10.523046 27 C 8.103125 7.571870 2.480184 9.406871 8.945054 28 C 10.318576 10.149671 3.780783 11.677297 11.528207 29 C 9.422747 8.738926 3.760231 10.709532 10.101961 30 C 10.458644 9.968728 4.274034 11.783289 11.343956 31 C 11.803160 11.185472 5.703488 13.113492 12.551175 32 H 2.739083 3.840408 4.309393 3.964937 4.806068 33 H 4.138074 4.493651 3.601889 5.471381 5.750681 34 H 2.892994 4.130122 4.760259 4.172765 5.125799 35 H 4.573129 3.844167 4.086318 5.594147 4.999556 36 H 3.385463 2.992912 5.344235 4.165921 3.840259 37 H 4.555326 4.623508 4.298512 5.515393 5.570460 38 H 4.028240 2.921365 4.919091 5.086808 4.241241 39 H 3.350485 1.084195 6.610222 3.867241 2.150577 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673523 4.796427 7.078579 4.364075 5.360503 43 H 7.572296 8.335505 2.219037 8.912428 9.585642 44 H 5.780108 4.911276 7.940756 6.351328 5.550890 45 H 9.253184 9.552979 2.745353 10.620588 10.891496 46 H 7.335052 6.607438 2.664309 8.594663 7.969993 47 H 11.252824 11.181903 4.657736 12.619989 12.558917 48 H 9.759428 8.818163 4.628111 10.992013 10.148719 21 22 23 24 25 21 C 0.000000 22 C 6.867501 0.000000 23 C 5.063310 8.846821 0.000000 24 C 7.786026 2.540563 9.801304 0.000000 25 C 2.087619 7.659418 5.630170 7.912500 0.000000 26 C 8.847617 3.033576 11.104908 1.402817 9.047178 27 C 7.918478 3.774906 9.755228 1.402567 7.686524 28 C 9.873889 4.416549 12.207277 2.425100 9.858128 29 C 9.047790 4.958020 10.988547 2.425083 8.621216 30 C 9.970261 5.223013 12.161127 2.803999 9.669445 31 C 11.190943 6.628981 13.430969 4.233473 10.738306 32 H 4.946815 4.215609 4.831420 5.688060 6.037821 33 H 3.207410 3.818866 6.134439 4.615534 3.868704 34 H 2.649753 4.587624 5.116982 6.016643 4.136121 35 H 6.394345 4.860312 5.746443 4.886338 6.514142 36 H 6.149228 5.780917 4.332970 6.391113 6.576130 37 H 7.005726 4.634507 5.942483 5.357868 7.589635 38 H 3.681414 5.662935 5.141183 5.599656 3.149106 39 H 4.699355 7.278289 3.375277 7.419476 4.306503 40 H 5.019324 8.504633 2.161953 9.976478 6.308725 41 H 5.786035 9.433599 2.144037 9.841825 5.563817 42 H 1.081225 6.933363 5.151051 8.176002 3.147224 43 H 7.604784 1.080540 9.817458 2.949982 8.465619 44 H 3.132855 8.480297 6.223472 8.477149 1.081300 45 H 9.022522 2.738775 11.351463 2.164044 9.449610 46 H 7.295189 4.034305 8.845755 2.145320 6.955689 47 H 10.738633 5.079314 13.199934 3.408909 10.783016 48 H 9.357040 5.899338 11.139337 3.408915 8.699911 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454569 1.429475 32 H 6.810712 6.135811 8.077100 7.514723 8.391471 33 H 5.711236 4.899764 6.804191 6.136621 6.993275 34 H 7.054646 6.459508 8.268204 7.765167 8.588259 35 H 6.218228 4.678482 7.157654 5.863349 7.011503 36 H 7.681732 6.358329 8.739057 7.596706 8.708119 37 H 6.509753 5.556580 7.608116 6.806758 7.743827 38 H 6.931563 5.233703 7.778662 6.306047 7.511948 39 H 8.809200 7.014405 9.693007 8.088994 9.378343 40 H 11.146725 10.229914 12.381618 11.560011 12.577646 41 H 11.223115 9.490943 12.155840 10.570246 11.864578 42 H 9.169146 8.471525 10.276749 9.657576 10.504974 43 H 2.928295 4.320992 4.264207 5.322745 5.305434 44 H 9.610200 8.100032 10.308281 8.911122 9.992353 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308645 3.266093 0.000000 34 H 9.947902 2.613179 1.780647 0.000000 35 H 8.253528 3.059570 4.236408 4.734748 0.000000 36 H 9.986887 2.501908 4.709842 4.536120 1.776806 37 H 9.053680 2.480243 4.848699 4.879249 1.774771 38 H 8.676369 4.034271 2.581470 3.457317 3.469740 39 H 10.526386 4.294649 4.527795 4.586465 3.524154 40 H 13.934623 4.494936 6.149071 4.652556 6.469009 41 H 13.009058 5.783252 6.605272 6.127338 5.557045 42 H 11.772450 4.907609 3.594990 2.551400 6.828954 43 H 6.640987 5.149686 4.662023 5.370412 5.916748 44 H 10.962752 6.969924 4.761707 5.188189 7.111026 45 H 4.582913 6.844989 5.921228 7.079220 6.683527 46 H 4.601503 5.562981 4.407054 5.949241 3.821431 47 H 2.673087 8.957345 7.696093 9.110802 8.177094 48 H 2.675443 8.042475 6.624650 8.287363 6.081225 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810021 0.000000 39 H 3.128244 4.679203 2.436521 0.000000 40 H 4.977236 6.168503 6.063163 4.950504 0.000000 41 H 4.501195 6.270263 4.793160 2.503316 4.298257 42 H 6.415362 7.181842 4.510657 5.360609 4.650390 43 H 6.817140 5.595819 6.657950 8.339774 9.342866 44 H 7.260023 8.336291 3.674932 4.696778 7.128547 45 H 7.993396 6.720370 7.462416 9.316084 11.186728 46 H 5.525599 4.944537 4.318975 5.993800 9.470393 47 H 9.725531 8.521651 8.810703 10.751655 13.286370 48 H 7.841946 7.221244 6.389112 8.062069 11.900638 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478925 7.598368 0.000000 44 H 5.837691 4.163681 9.288344 0.000000 45 H 11.662564 9.220943 2.269541 10.095490 0.000000 46 H 8.469992 7.912975 4.787387 7.344901 4.295206 47 H 13.207954 11.094191 4.716703 11.239954 2.456075 48 H 10.513079 10.057326 6.343995 8.869103 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740795 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381427292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2426 768. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000042 -0.000000948 -0.000000750 2 9 0.000000106 -0.000000834 -0.000000244 3 9 0.000000060 0.000000170 -0.000000144 4 8 -0.000000108 0.000000427 0.000000013 5 7 0.000000007 -0.000000488 0.000000618 6 7 0.000000095 -0.000000079 -0.000000260 7 7 -0.000000227 0.000000150 0.000001147 8 7 -0.000000184 -0.000000161 0.000001261 9 7 -0.000000118 0.000001038 0.000000161 10 6 0.000000227 -0.000000036 0.000000195 11 6 0.000000155 -0.000000100 -0.000000453 12 6 -0.000000011 -0.000000365 0.000000288 13 6 0.000000091 0.000000071 -0.000000178 14 6 0.000000127 0.000000229 -0.000000910 15 6 0.000000098 -0.000000219 -0.000000465 16 6 -0.000000102 -0.000000481 0.000000109 17 6 -0.000000178 0.000000499 -0.000000162 18 6 0.000000015 -0.000000231 -0.000000455 19 6 -0.000000056 -0.000000322 -0.000000339 20 6 -0.000000220 0.000000458 0.000000110 21 6 0.000000045 -0.000000759 0.000001184 22 6 0.000000249 -0.000000731 -0.000000523 23 6 0.000000176 0.000000176 -0.000000242 24 6 0.000000017 -0.000000012 -0.000000306 25 6 -0.000000200 -0.000000154 0.000001627 26 6 0.000000076 -0.000000191 -0.000000393 27 6 -0.000000077 0.000000487 -0.000000073 28 6 -0.000000041 -0.000000016 -0.000000125 29 6 -0.000000100 0.000000771 0.000000039 30 6 -0.000000049 0.000000548 -0.000000076 31 6 0.000000034 0.000000863 0.000000005 32 1 0.000000109 -0.000000486 -0.000000644 33 1 -0.000000065 -0.000000427 0.000000440 34 1 -0.000000016 -0.000000866 0.000000268 35 1 0.000000052 0.000000637 -0.000000734 36 1 0.000000052 0.000000415 -0.000000920 37 1 0.000000133 0.000000207 -0.000001238 38 1 -0.000000057 0.000000462 0.000000538 39 1 -0.000000018 0.000000785 0.000000154 40 1 0.000000130 -0.000000665 -0.000000299 41 1 -0.000000049 0.000000877 0.000000108 42 1 -0.000000187 -0.000001035 0.000001138 43 1 0.000000179 -0.000001026 -0.000000566 44 1 -0.000000274 0.000000246 0.000001813 45 1 0.000000113 -0.000000627 -0.000000462 46 1 -0.000000021 0.000000694 -0.000000074 47 1 0.000000074 -0.000000133 -0.000000277 48 1 -0.000000103 0.000001182 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001813 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000058 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 67 DE= 5.68D-11 DEPred=-5.15D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 -1 0 Eigenvalues --- 0.00118 0.00279 0.00298 0.00371 0.00528 Eigenvalues --- 0.00575 0.00959 0.01280 0.01483 0.01503 Eigenvalues --- 0.01800 0.01926 0.02005 0.02051 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02167 0.02175 Eigenvalues --- 0.02190 0.02202 0.02208 0.02228 0.02240 Eigenvalues --- 0.02246 0.02263 0.02270 0.02288 0.02463 Eigenvalues --- 0.02506 0.02561 0.02874 0.03140 0.03886 Eigenvalues --- 0.04849 0.04911 0.05475 0.05607 0.05640 Eigenvalues --- 0.05701 0.05836 0.06240 0.06401 0.06511 Eigenvalues --- 0.06944 0.08196 0.08291 0.09315 0.12474 Eigenvalues --- 0.14470 0.15056 0.15305 0.15968 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16040 0.16079 0.16220 0.16747 0.17718 Eigenvalues --- 0.17872 0.18808 0.20028 0.22029 0.22175 Eigenvalues --- 0.22712 0.22960 0.23237 0.24026 0.24118 Eigenvalues --- 0.24449 0.24637 0.24794 0.24944 0.25048 Eigenvalues --- 0.25141 0.25760 0.25831 0.26432 0.27189 Eigenvalues --- 0.27365 0.28299 0.28994 0.29835 0.30979 Eigenvalues --- 0.32164 0.32946 0.33852 0.34452 0.34481 Eigenvalues --- 0.34509 0.34543 0.34824 0.34953 0.35216 Eigenvalues --- 0.35396 0.35420 0.35479 0.35518 0.35580 Eigenvalues --- 0.35610 0.35664 0.35901 0.35945 0.36068 Eigenvalues --- 0.36340 0.41398 0.42106 0.42368 0.42551 Eigenvalues --- 0.43042 0.44442 0.44933 0.45577 0.46344 Eigenvalues --- 0.46633 0.46768 0.47399 0.47593 0.47631 Eigenvalues --- 0.48385 0.49284 0.49820 0.50746 0.52230 Eigenvalues --- 0.53236 0.53885 0.55559 0.56738 0.60955 Eigenvalues --- 0.63486 0.66311 1.26448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.14352495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17762897D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 -0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 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0.00000 -0.00000 -0.00000 -0.00337 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000467 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-3.792597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741266 -1.735714 2.573473 2 9 0 -3.567715 -1.080787 1.756231 3 9 0 -7.015168 -1.102661 -1.407322 4 8 0 -0.869541 0.254815 -1.276635 5 7 0 -2.101403 2.039946 0.701031 6 7 0 1.542113 -1.029971 0.243585 7 7 0 -1.792089 2.733216 -0.416321 8 7 0 -3.458166 3.759804 0.705492 9 7 0 8.625521 0.997014 -1.659484 10 6 0 -1.554067 -0.222836 -0.148141 11 6 0 -0.890937 -1.577613 0.259590 12 6 0 -1.412761 0.801646 1.002521 13 6 0 -3.035296 -0.462280 -0.472179 14 6 0 -0.803691 -2.531212 -0.935071 15 6 0 0.471254 -1.400490 0.875075 16 6 0 -3.968251 -0.876540 0.479104 17 6 0 -3.517115 -0.278031 -1.770390 18 6 0 2.642939 -0.980771 1.068933 19 6 0 -5.306173 -1.098196 0.197469 20 6 0 -4.851313 -0.488179 -2.104644 21 6 0 -3.097122 2.664175 1.351967 22 6 0 2.394495 -1.330955 2.373646 23 6 0 -5.726276 -0.895036 -1.109077 24 6 0 3.935799 -0.567073 0.504068 25 6 0 -2.635826 3.752546 -0.368732 26 6 0 5.120720 -0.612800 1.253579 27 6 0 3.993171 -0.111674 -0.821267 28 6 0 6.326444 -0.211407 0.702630 29 6 0 5.194592 0.291395 -1.382594 30 6 0 6.371490 0.245323 -0.622799 31 6 0 7.614113 0.659743 -1.195115 32 1 0 -1.539172 -2.019386 1.023205 33 1 0 -0.350880 1.020550 1.141920 34 1 0 -1.825746 0.413275 1.933558 35 1 0 -0.142112 -2.116954 -1.697029 36 1 0 -1.792078 -2.691375 -1.373463 37 1 0 -0.407301 -3.498363 -0.614811 38 1 0 -1.043308 1.214351 -1.337389 39 1 0 -2.808359 0.031716 -2.530127 40 1 0 -5.993346 -1.417620 0.971697 41 1 0 -5.213282 -0.341990 -3.116032 42 1 0 -3.514929 2.294145 2.278014 43 1 0 3.077216 -1.367800 3.210366 44 1 0 -2.648480 4.514060 -1.136292 45 1 0 5.108037 -0.972724 2.277311 46 1 0 3.076903 -0.078827 -1.400220 47 1 0 7.237958 -0.251627 1.289499 48 1 0 5.229469 0.643989 -2.408052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434426 0.000000 3 F 8.741267 4.679046 0.000000 4 O 4.623877 4.273436 6.295121 0.000000 5 N 5.083543 3.605896 6.202113 2.935190 0.000000 6 N 2.562773 5.329261 8.715379 3.126950 4.786320 7 N 5.943743 4.734918 6.555653 2.780954 1.350842 8 N 7.164168 4.954531 6.384341 4.786937 2.190603 9 N 9.356666 12.831967 15.783009 9.531717 11.032980 10 C 3.868402 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391284 3.840160 12 C 3.680478 2.958963 6.389107 2.405964 1.448624 13 C 5.015979 2.373149 4.138110 2.419064 2.917141 14 C 3.915302 4.121489 6.391105 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027809 4.299472 16 C 5.225334 1.353957 3.590743 3.736922 3.469908 17 C 6.255221 3.617186 3.612230 2.745427 3.672216 18 C 2.539673 6.249369 9.971245 4.400668 5.636388 19 C 6.528655 2.335011 2.344363 4.866963 4.513542 20 C 7.397165 4.111588 2.355019 4.134265 4.671748 21 C 5.965260 3.796001 6.095392 4.204365 1.343442 22 C 1.713746 5.999311 10.143450 5.147149 5.862910 23 C 7.489794 3.592197 1.339141 4.993807 5.003030 24 C 3.981608 7.624601 11.129418 5.190154 6.578994 25 C 7.083948 5.361436 6.620449 4.022210 2.088780 26 C 4.709848 8.715536 12.433830 6.560332 7.713717 27 C 4.973595 8.046718 11.068380 4.897718 6.640083 28 C 6.084224 9.988007 13.536796 7.477771 8.723371 29 C 6.292198 9.408142 12.289111 6.065169 7.786557 30 C 6.770531 10.305637 13.477209 7.270497 8.761457 31 C 8.196127 11.695006 14.736585 8.493703 9.994578 32 H 2.772039 2.352294 6.060889 3.302978 4.110727 33 H 3.292281 3.891147 7.444420 2.589357 2.073134 34 H 3.408400 2.301765 6.355284 3.353324 2.059410 35 H 4.377544 4.973269 6.953533 2.516182 5.183563 36 H 4.786379 3.942318 5.459471 3.088768 5.175385 37 H 3.819855 4.631926 7.073286 3.839014 5.939216 38 H 5.213677 4.605516 6.405977 0.977034 2.440559 39 H 6.463001 4.493011 4.499416 2.319490 3.869516 40 H 6.929781 2.571504 2.608266 5.839984 5.212987 41 H 8.352818 5.195446 2.597134 4.754750 5.470592 42 H 5.868752 3.415437 6.113236 4.877753 2.132966 43 H 2.449012 6.808230 11.101782 6.192168 6.687869 44 H 8.019501 6.365060 7.119619 4.617953 3.129902 45 H 4.442809 8.692058 12.671444 7.061786 7.971001 46 H 4.898031 7.424153 10.143873 3.962449 5.976563 47 H 6.786613 10.847484 14.530957 8.518983 9.634380 48 H 7.114952 9.884662 12.409004 6.215262 8.084354 6 7 8 9 10 6 N 0.000000 7 N 5.070893 0.000000 8 N 6.939604 2.255696 0.000000 9 N 7.609534 10.634211 12.619098 0.000000 10 C 3.223546 2.977720 4.496188 10.363214 0.000000 11 C 2.493973 4.455578 5.939488 10.043631 1.562500 12 C 3.558382 2.426513 3.608686 10.387085 1.547111 13 C 4.667683 3.429269 4.403604 11.811599 1.535048 14 C 3.024194 5.381472 7.022434 10.093720 2.551651 15 C 1.297229 4.886508 6.488278 8.869277 2.556515 16 C 5.517529 4.309038 4.669810 12.910726 2.578575 17 C 5.497026 3.725161 4.736832 12.209899 2.547212 18 C 1.376749 5.972366 7.734897 6.866381 4.435155 19 C 6.848781 5.235002 5.222393 14.210217 3.868333 20 C 6.832540 4.752544 5.280443 13.565729 3.843193 21 C 6.033053 2.198800 1.322379 12.217554 3.600858 22 C 2.313937 6.467525 7.934243 7.778899 4.814403 23 C 7.394416 5.396476 5.486758 14.486438 4.333887 24 C 2.451909 6.674408 8.569316 5.396371 5.539180 25 C 6.379857 1.324081 1.352869 11.665202 4.125837 26 C 3.741730 7.859472 9.644551 4.833329 6.831520 27 C 2.825750 6.459614 8.534739 4.836369 5.589035 28 C 4.875510 8.708240 10.559789 3.510786 7.926311 29 C 4.210828 7.463905 9.553020 3.513664 6.879878 30 C 5.069505 8.536760 10.523217 2.592375 7.953549 31 C 6.464841 9.663459 11.654100 1.162900 9.269877 32 H 3.328824 4.972266 6.097748 10.936932 2.144730 33 H 2.931734 2.727347 4.165239 9.403414 2.158223 34 H 4.035027 3.302301 3.920740 11.067054 2.193609 35 H 2.790006 5.280794 7.162724 9.304278 2.824952 36 H 4.061027 5.508386 6.979658 11.054971 2.766180 37 H 3.260371 6.386675 7.983231 10.143551 3.501704 38 H 3.771056 1.927690 4.060078 9.676634 1.934087 39 H 5.267567 3.577581 4.978968 11.507538 2.704053 40 H 7.580472 6.066844 5.770937 15.048748 4.731674 41 H 7.575995 5.333845 5.874453 13.979518 4.713006 42 H 6.384537 3.228064 2.150396 12.828755 4.008291 43 H 3.357448 7.326754 8.676287 7.751869 5.834321 44 H 7.085295 2.103133 2.148642 11.821440 4.961085 45 H 4.105500 8.282595 9.911976 5.634795 7.129431 46 H 2.441792 5.708128 7.866145 5.657899 4.799408 47 H 5.843150 9.662342 11.438519 3.490120 8.908835 48 H 4.840446 7.591715 9.740506 3.495447 7.202426 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101742 1.395334 3.840869 4.487820 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674172 4.430590 5.906455 4.277752 2.220351 19 C 4.441622 4.406378 2.451469 4.858860 5.824877 20 C 4.739308 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429756 22 C 3.914606 4.574185 6.191603 4.755693 2.439140 23 C 5.071456 5.093524 2.798980 5.190298 6.527000 24 C 4.937443 5.543369 7.039901 5.328389 3.582639 25 C 5.643583 3.476210 4.234979 6.569861 6.144493 26 C 6.169189 6.689548 8.337955 6.600692 4.730882 27 C 5.212652 5.777928 7.045860 5.373732 4.116130 28 C 7.358900 7.810986 9.438501 7.674789 5.977199 29 C 6.574468 7.043170 8.314322 6.644305 5.501770 30 C 7.539533 7.971557 9.434565 7.699993 6.305959 31 C 8.913911 9.291619 10.732729 9.006066 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796537 1.093134 3.465573 4.139317 2.570710 34 H 2.763996 1.090055 2.831463 4.235993 3.112289 35 H 2.163327 4.173768 3.550875 1.090814 2.739573 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404578 2.743665 3.774721 3.745170 39 H 3.748195 3.875575 2.128540 3.623741 4.939887 40 H 5.154344 5.089975 3.427464 5.639891 6.465345 41 H 5.621766 5.719645 3.427543 5.384587 7.025903 42 H 5.094102 2.876377 3.923199 6.399906 5.613219 43 H 4.949479 5.453528 7.193324 5.796518 3.499384 44 H 6.491989 4.459096 5.035339 7.285574 6.982854 45 H 6.358048 6.877084 8.610117 6.906287 4.863024 46 H 4.554677 5.167734 6.194131 4.614061 3.703129 47 H 8.300476 8.719328 10.425336 8.649470 6.876039 48 H 7.036419 7.468338 8.560243 6.974997 6.131837 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638268 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153407 2.424611 0.000000 21 C 3.749323 4.310693 6.805443 4.513115 4.996266 22 C 6.654346 7.295807 1.373546 8.005636 8.559619 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910146 7.797604 1.470274 9.262297 9.166512 25 C 4.891076 4.357392 7.234400 5.566062 5.089747 26 C 9.125720 9.157982 2.511751 10.491476 10.523052 27 C 8.103100 7.571850 2.480184 9.406851 8.945038 28 C 10.318581 10.149676 3.780782 11.677301 11.528211 29 C 9.422722 8.738906 3.760230 10.709511 10.101945 30 C 10.458634 9.968720 4.274033 11.783281 11.343950 31 C 11.803149 11.185463 5.703487 13.113482 12.551167 32 H 2.739082 3.840410 4.309393 3.964937 4.806070 33 H 4.138074 4.493652 3.601884 5.471380 5.750681 34 H 2.892990 4.130116 4.760261 4.172759 5.125792 35 H 4.573130 3.844173 4.086315 5.594150 4.999563 36 H 3.385463 2.992914 5.344235 4.165922 3.840262 37 H 4.555323 4.623510 4.298515 5.515392 5.570462 38 H 4.028246 2.921372 4.919082 5.086814 4.241248 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841985 2.166063 8.924247 3.399965 1.084112 42 H 3.673530 4.796422 7.078580 4.364081 5.360497 43 H 7.572301 8.335510 2.219036 8.912432 9.585647 44 H 5.780127 4.911287 7.940737 6.351352 5.550907 45 H 9.253205 9.552995 2.745350 10.620605 10.891508 46 H 7.335011 6.607403 2.664310 8.594631 7.969967 47 H 11.252839 11.181914 4.657735 12.620001 12.558926 48 H 9.759392 8.818132 4.628111 10.991983 10.148695 21 22 23 24 25 21 C 0.000000 22 C 6.867514 0.000000 23 C 5.063316 8.846824 0.000000 24 C 7.786006 2.540562 9.801301 0.000000 25 C 2.087619 7.659422 5.630188 7.912468 0.000000 26 C 8.847665 3.033578 11.104914 1.402816 9.047217 27 C 7.918368 3.774901 9.755211 1.402566 7.686390 28 C 9.873916 4.416549 12.207281 2.425100 9.858145 29 C 9.047676 4.958014 10.988530 2.425082 8.621075 30 C 9.970214 5.223009 12.161120 2.803999 9.669380 31 C 11.190886 6.628977 13.430961 4.233473 10.738230 32 H 4.946822 4.215609 4.831421 5.688060 6.037826 33 H 3.207409 3.818875 6.134439 4.615519 3.868702 34 H 2.649755 4.587641 5.116976 6.016638 4.136122 35 H 6.394346 4.860305 5.746448 4.886340 6.514140 36 H 6.149230 5.780914 4.332973 6.391116 6.576133 37 H 7.005729 4.634500 5.942484 5.357879 7.589636 38 H 3.681409 5.662937 5.141190 5.599638 3.149102 39 H 4.699349 7.278293 3.375277 7.419472 4.306503 40 H 5.019339 8.504636 2.161953 9.976474 6.308748 41 H 5.786033 9.433604 2.144036 9.841823 5.563827 42 H 1.081225 6.933382 5.151050 8.175989 3.147224 43 H 7.604797 1.080540 9.817463 2.949979 8.465621 44 H 3.132856 8.480298 6.223495 8.477112 1.081300 45 H 9.022635 2.738781 11.351475 2.164043 9.449716 46 H 7.295011 4.034299 8.845729 2.145321 6.955477 47 H 10.738701 5.079317 13.199944 3.408909 10.783077 48 H 9.356870 5.899332 11.139312 3.408914 8.699702 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810706 6.135818 8.077096 7.514730 8.391473 33 H 5.711278 4.899675 6.804216 6.136538 6.993245 34 H 7.054685 6.459445 8.268229 7.765106 8.588239 35 H 6.218196 4.678534 7.157632 5.863398 7.011515 36 H 7.681705 6.358371 8.739040 7.596747 8.708131 37 H 6.509713 5.556658 7.608092 6.806833 7.743853 38 H 6.931583 5.233627 7.778671 6.305973 7.511917 39 H 8.809207 7.014384 9.693011 8.088974 9.378335 40 H 11.146732 10.229894 12.381622 11.559990 12.577638 41 H 11.223120 9.490931 12.155843 10.570233 11.864573 42 H 9.169199 8.471427 10.276782 9.657475 10.504935 43 H 2.928301 4.320982 4.264207 5.322734 5.305427 44 H 9.610236 8.099888 10.308294 8.910967 9.992280 45 H 1.085234 3.403750 2.131605 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148124 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791900 0.000000 33 H 8.308611 3.266090 0.000000 34 H 9.947878 2.613180 1.780647 0.000000 35 H 8.253544 3.059570 4.236408 4.734749 0.000000 36 H 9.986903 2.501909 4.709840 4.536119 1.776807 37 H 9.053711 2.480242 4.848697 4.879250 1.774771 38 H 8.676334 4.034271 2.581470 3.457315 3.469740 39 H 10.526376 4.294651 4.527795 4.586458 3.524161 40 H 13.934613 4.494935 6.149071 4.652552 6.469011 41 H 13.009052 5.783254 6.605273 6.127331 5.557052 42 H 11.772402 4.907618 3.594991 2.551404 6.828957 43 H 6.640980 5.149688 4.662030 5.370429 5.916742 44 H 10.962665 6.969929 4.761704 5.188189 7.111023 45 H 4.582914 6.844974 5.921319 7.079301 6.683465 46 H 4.601503 5.562994 4.406903 5.949135 3.821533 47 H 2.673087 8.957338 7.696147 9.110853 8.177055 48 H 2.675442 8.042486 6.624529 8.287271 6.081303 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679207 2.436525 0.000000 40 H 4.977236 6.168500 6.063169 4.950504 0.000000 41 H 4.501199 6.270267 4.793167 2.503317 4.298256 42 H 6.415365 7.181848 4.510654 5.360601 4.650399 43 H 6.817138 5.595814 6.657950 8.339778 9.342870 44 H 7.260026 8.336291 3.674927 4.696780 7.128574 45 H 7.993341 6.720280 7.462466 9.316098 11.186744 46 H 5.525676 4.944671 4.318842 5.993765 9.470362 47 H 9.725497 8.521601 8.810732 10.751666 13.286382 48 H 7.842012 7.221355 6.389003 8.062038 11.900609 41 42 43 44 45 41 H 0.000000 42 H 6.239338 0.000000 43 H 10.478929 7.598388 0.000000 44 H 5.837706 4.163681 9.288342 0.000000 45 H 11.662572 9.221061 2.269561 10.095594 0.000000 46 H 8.469972 7.912815 4.787374 7.344676 4.295205 47 H 13.207962 11.094264 4.716709 11.240013 2.456077 48 H 10.513060 10.057172 6.343982 8.868872 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484297 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740787 0.0627396 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0384599804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3274 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2506 996. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 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 0.000000204 -0.000000911 -0.000000524 2 9 0.000000119 -0.000000830 -0.000000213 3 9 -0.000000060 0.000000146 -0.000000198 4 8 0.000000054 0.000000345 0.000000268 5 7 -0.000000280 -0.000000140 0.000000951 6 7 -0.000000018 0.000000046 -0.000000386 7 7 -0.000000098 0.000000047 0.000001099 8 7 -0.000000220 -0.000000640 0.000001862 9 7 -0.000000188 0.000001000 0.000000184 10 6 -0.000000177 -0.000000061 -0.000000149 11 6 -0.000000005 -0.000000138 -0.000000597 12 6 0.000000041 -0.000000553 0.000000441 13 6 -0.000000065 -0.000000023 -0.000000034 14 6 0.000000063 0.000000347 -0.000000875 15 6 0.000000186 -0.000000348 -0.000000545 16 6 0.000000180 -0.000000288 -0.000000397 17 6 0.000000067 0.000000461 0.000000195 18 6 0.000000083 -0.000000287 -0.000000428 19 6 0.000000069 -0.000000370 -0.000000158 20 6 0.000000076 0.000000582 -0.000000084 21 6 -0.000000164 -0.000000646 0.000001060 22 6 0.000000057 -0.000000796 -0.000000519 23 6 -0.000000039 0.000000096 -0.000000021 24 6 0.000000085 0.000000013 -0.000000245 25 6 -0.000000105 -0.000000038 0.000001298 26 6 0.000000014 -0.000000183 -0.000000321 27 6 0.000000010 0.000000468 -0.000000178 28 6 -0.000000012 0.000000036 -0.000000123 29 6 -0.000000152 0.000000737 -0.000000098 30 6 -0.000000126 0.000000529 -0.000000047 31 6 0.000000153 0.000000893 -0.000000019 32 1 0.000000164 -0.000000436 -0.000000657 33 1 0.000000011 -0.000000453 0.000000426 34 1 0.000000028 -0.000000767 0.000000232 35 1 0.000000044 0.000000591 -0.000000736 36 1 0.000000130 0.000000410 -0.000000886 37 1 0.000000165 0.000000196 -0.000001250 38 1 -0.000000150 0.000000472 0.000000475 39 1 -0.000000137 0.000000778 0.000000119 40 1 0.000000081 -0.000000666 -0.000000301 41 1 -0.000000092 0.000000888 0.000000019 42 1 0.000000045 -0.000000956 0.000000832 43 1 0.000000147 -0.000001053 -0.000000536 44 1 -0.000000284 0.000000343 0.000001747 45 1 0.000000136 -0.000000527 -0.000000452 46 1 -0.000000021 0.000000653 -0.000000100 47 1 0.000000074 -0.000000095 -0.000000227 48 1 -0.000000095 0.000001128 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001862 RMS 0.000000498 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 0.000000063 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 68 DE= -1.05D-11 DEPred=-3.79D-11 R= 2.76D-01 Trust test= 2.76D-01 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00121 0.00224 0.00313 0.00356 0.00530 Eigenvalues --- 0.00614 0.00962 0.01293 0.01481 0.01521 Eigenvalues --- 0.01798 0.01929 0.02006 0.02052 0.02063 Eigenvalues --- 0.02126 0.02133 0.02162 0.02165 0.02175 Eigenvalues --- 0.02192 0.02201 0.02205 0.02230 0.02243 Eigenvalues --- 0.02252 0.02265 0.02274 0.02290 0.02462 Eigenvalues --- 0.02505 0.02563 0.02876 0.03136 0.03893 Eigenvalues --- 0.04858 0.04912 0.05491 0.05611 0.05662 Eigenvalues --- 0.05713 0.05828 0.06226 0.06429 0.06519 Eigenvalues --- 0.06935 0.08220 0.08301 0.09318 0.12431 Eigenvalues --- 0.14498 0.14936 0.15295 0.15973 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16012 Eigenvalues --- 0.16041 0.16080 0.16234 0.16777 0.17699 Eigenvalues --- 0.17892 0.18793 0.19782 0.22028 0.22176 Eigenvalues --- 0.22705 0.22938 0.23284 0.24021 0.24130 Eigenvalues --- 0.24435 0.24635 0.24808 0.24955 0.25047 Eigenvalues --- 0.25126 0.25761 0.25835 0.26408 0.27258 Eigenvalues --- 0.27367 0.28322 0.29004 0.29857 0.30976 Eigenvalues --- 0.32182 0.32928 0.33824 0.34457 0.34478 Eigenvalues --- 0.34517 0.34541 0.34828 0.34944 0.35223 Eigenvalues --- 0.35395 0.35420 0.35481 0.35520 0.35589 Eigenvalues --- 0.35617 0.35670 0.35904 0.35929 0.36053 Eigenvalues --- 0.36317 0.41450 0.42116 0.42373 0.42544 Eigenvalues --- 0.43032 0.44420 0.44958 0.45584 0.46367 Eigenvalues --- 0.46632 0.46974 0.47450 0.47627 0.47634 Eigenvalues --- 0.48405 0.49290 0.49865 0.50764 0.52460 Eigenvalues --- 0.53250 0.53919 0.55619 0.56771 0.61125 Eigenvalues --- 0.63616 0.66289 1.26613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-7.74330390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43055 0.56945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 0.00000 2.55861 R4 2.53061 0.00000 -0.00000 0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 -0.00000 0.00000 -0.00000 2.65251 R6 1.84633 0.00000 -0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 -0.00000 0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 0.00000 2.53874 R10 2.45141 -0.00000 -0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 -0.00000 0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 -0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 0.00000 0.00000 -0.00000 0.00000 2.92362 R18 2.90082 -0.00000 -0.00000 0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 -0.00000 0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 -0.00000 0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R23 2.05991 -0.00000 -0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 -0.00000 0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 -0.00000 0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 -0.00000 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2.05025 0.00000 -0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 -0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 -0.00000 0.00000 -0.00000 1.56124 A2 1.87282 0.00000 -0.00000 0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 -0.00000 0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 -0.00000 0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 -0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 -0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 -0.00000 0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 -0.00000 0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 -0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 -0.00000 0.00000 1.93971 A16 1.97006 -0.00000 -0.00000 0.00000 0.00000 1.97006 A17 1.85522 -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 0.000259 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.680830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735717 2.573464 2 9 0 -3.567714 -1.080796 1.756225 3 9 0 -7.015167 -1.102654 -1.407328 4 8 0 -0.869541 0.254829 -1.276632 5 7 0 -2.101409 2.039943 0.701048 6 7 0 1.542115 -1.029969 0.243579 7 7 0 -1.792102 2.733221 -0.416300 8 7 0 -3.458179 3.759797 0.705526 9 7 0 8.625531 0.996986 -1.659490 10 6 0 -1.554068 -0.222831 -0.148142 11 6 0 -0.890936 -1.577610 0.259579 12 6 0 -1.412762 0.801643 1.002527 13 6 0 -3.035296 -0.462275 -0.472182 14 6 0 -0.803688 -2.531200 -0.935089 15 6 0 0.471256 -1.400490 0.875067 16 6 0 -3.968250 -0.876542 0.479098 17 6 0 -3.517115 -0.278018 -1.770391 18 6 0 2.642940 -0.980770 1.068929 19 6 0 -5.306172 -1.098198 0.197463 20 6 0 -4.851312 -0.488166 -2.104646 21 6 0 -3.097128 2.664164 1.351992 22 6 0 2.394493 -1.330957 2.373640 23 6 0 -5.726276 -0.895030 -1.109082 24 6 0 3.935802 -0.567074 0.504066 25 6 0 -2.635842 3.752548 -0.368702 26 6 0 5.120709 -0.612731 1.253602 27 6 0 3.993189 -0.111747 -0.821293 28 6 0 6.326436 -0.211345 0.702652 29 6 0 5.194612 0.291315 -1.382622 30 6 0 6.371497 0.245310 -0.622803 31 6 0 7.614121 0.659721 -1.195120 32 1 0 -1.539170 -2.019390 1.023191 33 1 0 -0.350882 1.020549 1.141927 34 1 0 -1.825745 0.413264 1.933563 35 1 0 -0.142110 -2.116936 -1.697044 36 1 0 -1.792075 -2.691362 -1.373482 37 1 0 -0.407296 -3.498353 -0.614835 38 1 0 -1.043314 1.214365 -1.337381 39 1 0 -2.808360 0.031735 -2.530127 40 1 0 -5.993344 -1.417627 0.971689 41 1 0 -5.213282 -0.341971 -3.116034 42 1 0 -3.514929 2.294127 2.278038 43 1 0 3.077214 -1.367810 3.210361 44 1 0 -2.648502 4.514067 -1.136256 45 1 0 5.108015 -0.972591 2.277356 46 1 0 3.076930 -0.078950 -1.400264 47 1 0 7.237939 -0.251511 1.289541 48 1 0 5.229499 0.643852 -2.408099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623873 4.273436 6.295122 0.000000 5 N 5.083536 3.605892 6.202111 2.935191 0.000000 6 N 2.562773 5.329262 8.715380 3.126953 4.786325 7 N 5.943739 4.734912 6.555645 2.780956 1.350842 8 N 7.164159 4.954523 6.384336 4.786939 2.190603 9 N 9.356668 12.831972 15.783013 9.531725 11.033003 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391284 3.840160 12 C 3.680471 2.958961 6.389107 2.405964 1.448624 13 C 5.015976 2.373148 4.138110 2.419064 2.917140 14 C 3.915305 4.121490 6.391105 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027809 4.299473 16 C 5.225330 1.353957 3.590743 3.736922 3.469905 17 C 6.255218 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249368 9.971245 4.400669 5.636390 19 C 6.528652 2.335011 2.344363 4.866963 4.513538 20 C 7.397162 4.111588 2.355019 4.134266 4.671747 21 C 5.965250 3.795996 6.095391 4.204367 1.343442 22 C 1.713746 5.999308 10.143448 5.147147 5.862906 23 C 7.489791 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624602 11.129420 5.190157 6.579001 25 C 7.083942 5.361428 6.620439 4.022212 2.088780 26 C 4.709848 8.715527 12.433827 6.560323 7.713688 27 C 4.973597 8.046732 11.068388 4.897739 6.640137 28 C 6.084224 9.988001 13.536794 7.477765 8.723352 29 C 6.292200 9.408156 12.289119 6.065189 7.786610 30 C 6.770532 10.305641 13.477212 7.270503 8.761474 31 C 8.196128 11.695011 14.736590 8.493710 9.994599 32 H 2.772038 2.352294 6.060888 3.302977 4.110726 33 H 3.292276 3.891147 7.444420 2.589355 2.073134 34 H 3.408390 2.301764 6.355286 3.353323 2.059409 35 H 4.377547 4.973270 6.953532 2.516182 5.183564 36 H 4.786381 3.942319 5.459471 3.088769 5.175385 37 H 3.819860 4.631927 7.073286 3.839013 5.939216 38 H 5.213675 4.605514 6.405974 0.977034 2.440561 39 H 6.462999 4.493011 4.499415 2.319491 3.869518 40 H 6.929777 2.571504 2.608266 5.839984 5.212983 41 H 8.352816 5.195446 2.597134 4.754751 5.470592 42 H 5.868739 3.415433 6.113241 4.877755 2.132966 43 H 2.449011 6.808227 11.101779 6.192168 6.687867 44 H 8.019497 6.365052 7.119607 4.617955 3.129902 45 H 4.442810 8.692040 12.671439 7.061768 7.970941 46 H 4.898033 7.424177 10.143886 3.962490 5.976656 47 H 6.786612 10.847472 14.530952 8.518970 9.634340 48 H 7.114954 9.884683 12.409016 6.215291 8.084435 6 7 8 9 10 6 N 0.000000 7 N 5.070902 0.000000 8 N 6.939610 2.255696 0.000000 9 N 7.609534 10.634242 12.619131 0.000000 10 C 3.223548 2.977720 4.496188 10.363221 0.000000 11 C 2.493973 4.455579 5.939488 10.043631 1.562500 12 C 3.558385 2.426513 3.608685 10.387100 1.547111 13 C 4.667684 3.429264 4.403603 11.811606 1.535048 14 C 3.024193 5.381472 7.022434 10.093712 2.551651 15 C 1.297229 4.886510 6.488278 8.869277 2.556515 16 C 5.517530 4.309031 4.669805 12.910732 2.578575 17 C 5.497028 3.725157 4.736832 12.209905 2.547213 18 C 1.376749 5.972372 7.734900 6.866381 4.435156 19 C 6.848782 5.234994 5.222386 14.210222 3.868332 20 C 6.832542 4.752538 5.280442 13.565735 3.843193 21 C 6.033057 2.198800 1.322379 12.217580 3.600858 22 C 2.313937 6.467526 7.934239 7.778901 4.814401 23 C 7.394417 5.396469 5.486754 14.486443 4.333887 24 C 2.451910 6.674421 8.569325 5.396371 5.539182 25 C 6.379866 1.324081 1.352869 11.665239 4.125836 26 C 3.741733 7.859448 9.644516 4.833329 6.831512 27 C 2.825747 6.459678 8.534805 4.836369 5.589054 28 C 4.875512 8.708225 10.559766 3.510786 7.926305 29 C 4.210826 7.463970 9.553088 3.513664 6.879895 30 C 5.069505 8.536785 10.523241 2.592375 7.953555 31 C 6.464841 9.663488 11.654130 1.162900 9.269884 32 H 3.328823 4.972265 6.097746 10.936930 2.144730 33 H 2.931738 2.727349 4.165239 9.403429 2.158223 34 H 4.035027 3.302301 3.920739 11.067065 2.193609 35 H 2.790005 5.280795 7.162725 9.304271 2.824952 36 H 4.061026 5.508385 6.979658 11.054964 2.766180 37 H 3.260368 6.386675 7.983231 10.143537 3.501704 38 H 3.771063 1.927692 4.060081 9.676651 1.934087 39 H 5.267570 3.577579 4.978972 11.507545 2.704053 40 H 7.580473 6.066835 5.770929 15.048753 4.731674 41 H 7.575997 5.333840 5.874454 13.979523 4.713006 42 H 6.384539 3.228064 2.150396 12.828776 4.008292 43 H 3.357448 7.326757 8.676284 7.751873 5.834320 44 H 7.085305 2.103133 2.148642 11.821483 4.961084 45 H 4.105506 8.282538 9.911903 5.634794 7.129413 46 H 2.441785 5.708236 7.866255 5.657899 4.799442 47 H 5.843153 9.662306 11.438470 3.490120 8.908823 48 H 4.840441 7.591812 9.740612 3.495447 7.202452 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395334 3.840869 4.487820 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858861 5.824877 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574181 6.191601 4.755695 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543373 7.039903 5.328388 3.582639 25 C 5.643583 3.476210 4.234974 6.569861 6.144495 26 C 6.169193 6.689525 8.337948 6.600709 4.730885 27 C 5.212649 5.777967 7.045874 5.373707 4.116128 28 C 7.358902 7.810970 9.438496 7.674802 5.977201 29 C 6.574465 7.043207 8.314335 6.644281 5.501769 30 C 7.539533 7.971568 9.434570 7.699987 6.305959 31 C 8.913910 9.291632 10.732735 9.006059 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112287 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154345 5.089974 3.427464 5.639892 6.465344 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613216 43 H 4.949479 5.453526 7.193322 5.796518 3.499384 44 H 6.491989 4.459096 5.035334 7.285574 6.982857 45 H 6.358057 6.877037 8.610104 6.906323 4.863029 46 H 4.554670 5.167803 6.194156 4.614012 3.703125 47 H 8.300480 8.719297 10.425327 8.649492 6.876041 48 H 7.036414 7.468394 8.560264 6.974959 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424611 0.000000 21 C 3.749320 4.310696 6.805443 4.513112 4.996268 22 C 6.654343 7.295806 1.373546 8.005633 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797607 1.470274 9.262298 9.166514 25 C 4.891069 4.357389 7.234406 5.566052 5.089741 26 C 9.125713 9.157978 2.511752 10.491470 10.523049 27 C 8.103113 7.571862 2.480184 9.406862 8.945048 28 C 10.318577 10.149674 3.780782 11.677298 11.528209 29 C 9.422735 8.738918 3.760231 10.709522 10.101955 30 C 10.458638 9.968725 4.274034 11.783284 11.343954 31 C 11.803154 11.185469 5.703488 13.113487 12.551172 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892991 4.130118 4.760259 4.172761 5.125794 35 H 4.573130 3.844172 4.086317 5.594150 4.999562 36 H 3.385464 2.992913 5.344236 4.165923 3.840262 37 H 4.555324 4.623510 4.298515 5.515393 5.570462 38 H 4.028243 2.921369 4.919087 5.086811 4.241245 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673530 4.796427 7.078577 4.364082 5.360503 43 H 7.572298 8.335509 2.219036 8.912429 9.585646 44 H 5.780118 4.911282 7.940745 6.351341 5.550899 45 H 9.253191 9.552987 2.745352 10.620594 10.891502 46 H 7.335034 6.607423 2.664310 8.594649 7.969983 47 H 11.252829 11.181908 4.657736 12.619993 12.558921 48 H 9.759411 8.818150 4.628111 10.991999 10.148710 21 22 23 24 25 21 C 0.000000 22 C 6.867508 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786012 2.540563 9.801303 0.000000 25 C 2.087619 7.659422 5.630179 7.912481 0.000000 26 C 8.847631 3.033577 11.104911 1.402816 9.047189 27 C 7.918424 3.774904 9.755221 1.402566 7.686460 28 C 9.873893 4.416549 12.207279 2.425100 9.858127 29 C 9.047733 4.958018 10.988540 2.425083 8.621147 30 C 9.970233 5.223011 12.161124 2.803999 9.669408 31 C 11.190909 6.628980 13.430966 4.233473 10.738263 32 H 4.946820 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818872 6.134439 4.615524 3.868703 34 H 2.649754 4.587634 5.116977 6.016639 4.136122 35 H 6.394347 4.860308 5.746447 4.886340 6.514141 36 H 6.149231 5.780915 4.332973 6.391115 6.576131 37 H 7.005728 4.634503 5.942484 5.357876 7.589636 38 H 3.681413 5.662938 5.141186 5.599647 3.149104 39 H 4.699353 7.278292 3.375277 7.419475 4.306504 40 H 5.019334 8.504634 2.161953 9.976475 6.308738 41 H 5.786036 9.433602 2.144037 9.841825 5.563822 42 H 1.081225 6.933372 5.151054 8.175991 3.147224 43 H 7.604792 1.080540 9.817460 2.949980 8.465623 44 H 3.132855 8.480299 6.223484 8.477128 1.081300 45 H 9.022564 2.738777 11.351468 2.164044 9.449650 46 H 7.295107 4.034303 8.845744 2.145321 6.955592 47 H 10.738654 5.079315 13.199938 3.408909 10.783034 48 H 9.356958 5.899335 11.139327 3.408914 8.699812 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810709 6.135814 8.077099 7.514726 8.391472 33 H 5.711250 4.899721 6.804197 6.136581 6.993257 34 H 7.054660 6.459478 8.268212 7.765137 8.588247 35 H 6.218216 4.678506 7.157646 5.863372 7.011510 36 H 7.681722 6.358349 8.739052 7.596725 8.708126 37 H 6.509740 5.556617 7.608110 6.806794 7.743843 38 H 6.931569 5.233668 7.778663 6.306012 7.511931 39 H 8.809204 7.014397 9.693010 8.088986 9.378341 40 H 11.146726 10.229904 12.381618 11.560001 12.577641 41 H 11.223119 9.490940 12.155842 10.570242 11.864578 42 H 9.169163 8.471477 10.276755 9.657525 10.504949 43 H 2.928297 4.320988 4.264207 5.322740 5.305431 44 H 9.610209 8.099963 10.308279 8.911047 9.992312 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308625 3.266092 0.000000 34 H 9.947888 2.613179 1.780647 0.000000 35 H 8.253537 3.059570 4.236408 4.734748 0.000000 36 H 9.986896 2.501909 4.709841 4.536120 1.776806 37 H 9.053698 2.480242 4.848698 4.879250 1.774771 38 H 8.676350 4.034271 2.581471 3.457316 3.469739 39 H 10.526382 4.294650 4.527795 4.586461 3.524159 40 H 13.934617 4.494935 6.149070 4.652553 6.469011 41 H 13.009057 5.783253 6.605272 6.127333 5.557051 42 H 11.772420 4.907616 3.594989 2.551402 6.828958 43 H 6.640985 5.149686 4.662029 5.370423 5.916744 44 H 10.962704 6.969927 4.761706 5.188189 7.111025 45 H 4.582914 6.844983 5.921263 7.079252 6.683502 46 H 4.601503 5.562986 4.406986 5.949193 3.821476 47 H 2.673087 8.957342 7.696111 9.110821 8.177079 48 H 2.675443 8.042480 6.624593 8.287320 6.081261 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679206 2.436523 0.000000 40 H 4.977237 6.168502 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793164 2.503316 4.298256 42 H 6.415367 7.181847 4.510657 5.360607 4.650398 43 H 6.817138 5.595815 6.657953 8.339778 9.342866 44 H 7.260024 8.336291 3.674930 4.696779 7.128562 45 H 7.993374 6.720335 7.462436 9.316091 11.186733 46 H 5.525633 4.944598 4.318915 5.993786 9.470379 47 H 9.725518 8.521634 8.810713 10.751661 13.286373 48 H 7.841976 7.221296 6.389061 8.062057 11.900625 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478928 7.598379 0.000000 44 H 5.837698 4.163681 9.288346 0.000000 45 H 11.662569 9.220988 2.269549 10.095529 0.000000 46 H 8.469985 7.912901 4.787382 7.344799 4.295206 47 H 13.207959 11.094214 4.716705 11.239970 2.456076 48 H 10.513073 10.057252 6.343990 8.868994 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382337259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2524 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2257 2123. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000185 -0.000000906 -0.000000640 2 9 0.000000090 -0.000000825 -0.000000300 3 9 0.000000003 0.000000161 -0.000000176 4 8 -0.000000044 0.000000412 0.000000167 5 7 0.000000055 -0.000000464 0.000000799 6 7 0.000000046 -0.000000005 -0.000000388 7 7 -0.000000211 0.000000037 0.000001183 8 7 -0.000000117 -0.000000371 0.000001371 9 7 -0.000000089 0.000001051 0.000000152 10 6 -0.000000008 -0.000000024 0.000000005 11 6 0.000000092 -0.000000135 -0.000000502 12 6 -0.000000027 -0.000000428 0.000000377 13 6 -0.000000000 -0.000000001 0.000000005 14 6 0.000000080 0.000000298 -0.000000849 15 6 0.000000030 -0.000000334 -0.000000490 16 6 0.000000066 -0.000000378 -0.000000156 17 6 -0.000000043 0.000000472 0.000000024 18 6 0.000000138 -0.000000287 -0.000000314 19 6 0.000000079 -0.000000340 -0.000000217 20 6 -0.000000040 0.000000534 -0.000000026 21 6 -0.000000111 -0.000000634 0.000001070 22 6 0.000000114 -0.000000746 -0.000000576 23 6 -0.000000008 0.000000108 -0.000000095 24 6 -0.000000007 0.000000003 -0.000000301 25 6 -0.000000306 0.000000062 0.000001573 26 6 0.000000096 -0.000000209 -0.000000355 27 6 0.000000015 0.000000520 -0.000000125 28 6 0.000000052 0.000000067 -0.000000292 29 6 -0.000000036 0.000000777 0.000000012 30 6 -0.000000034 0.000000534 -0.000000023 31 6 -0.000000149 0.000000788 0.000000092 32 1 0.000000137 -0.000000449 -0.000000678 33 1 -0.000000028 -0.000000446 0.000000420 34 1 0.000000031 -0.000000800 0.000000235 35 1 0.000000067 0.000000619 -0.000000761 36 1 0.000000086 0.000000407 -0.000000910 37 1 0.000000158 0.000000196 -0.000001246 38 1 -0.000000115 0.000000444 0.000000506 39 1 -0.000000072 0.000000792 0.000000113 40 1 0.000000095 -0.000000661 -0.000000313 41 1 -0.000000076 0.000000884 0.000000050 42 1 -0.000000064 -0.000001043 0.000001026 43 1 0.000000148 -0.000001033 -0.000000562 44 1 -0.000000259 0.000000254 0.000001800 45 1 0.000000112 -0.000000599 -0.000000454 46 1 -0.000000048 0.000000675 -0.000000089 47 1 0.000000023 -0.000000127 -0.000000273 48 1 -0.000000109 0.000001151 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001800 RMS 0.000000494 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 0.000000023 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 69 DE= 1.23D-11 DEPred=-4.68D-11 R=-2.62D-01 Trust test=-2.62D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00128 0.00277 0.00301 0.00366 0.00525 Eigenvalues --- 0.00559 0.00961 0.01262 0.01479 0.01506 Eigenvalues --- 0.01800 0.01926 0.02002 0.02051 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02167 0.02175 Eigenvalues --- 0.02190 0.02202 0.02207 0.02229 0.02241 Eigenvalues --- 0.02247 0.02263 0.02271 0.02288 0.02465 Eigenvalues --- 0.02506 0.02561 0.02872 0.03141 0.03890 Eigenvalues --- 0.04866 0.04914 0.05480 0.05607 0.05648 Eigenvalues --- 0.05699 0.05836 0.06239 0.06408 0.06520 Eigenvalues --- 0.06941 0.08228 0.08292 0.09321 0.12454 Eigenvalues --- 0.14545 0.15009 0.15286 0.15971 0.15993 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16009 Eigenvalues --- 0.16038 0.16071 0.16217 0.16744 0.17720 Eigenvalues --- 0.17868 0.18807 0.20041 0.22025 0.22143 Eigenvalues --- 0.22715 0.22925 0.23238 0.24013 0.24119 Eigenvalues --- 0.24444 0.24641 0.24797 0.24951 0.25059 Eigenvalues --- 0.25143 0.25761 0.25835 0.26448 0.27146 Eigenvalues --- 0.27353 0.28290 0.29030 0.29854 0.31004 Eigenvalues --- 0.32207 0.32940 0.33840 0.34448 0.34479 Eigenvalues --- 0.34499 0.34545 0.34822 0.34942 0.35223 Eigenvalues --- 0.35396 0.35420 0.35479 0.35520 0.35585 Eigenvalues --- 0.35622 0.35659 0.35909 0.35946 0.36074 Eigenvalues --- 0.36315 0.41344 0.42006 0.42349 0.42424 Eigenvalues --- 0.43033 0.44429 0.44934 0.45568 0.46358 Eigenvalues --- 0.46635 0.46768 0.47399 0.47596 0.47632 Eigenvalues --- 0.48393 0.49302 0.49871 0.50822 0.52282 Eigenvalues --- 0.53237 0.53880 0.55632 0.56765 0.60869 Eigenvalues --- 0.63484 0.66399 1.26501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-7.21380578D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79740 0.20260 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 0.00000 3.23851 R3 2.55861 -0.00000 -0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 -0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 -0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 -0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 -0.00000 0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 -0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 -0.00000 0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 -0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 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0.00000 0.00000 3.14090 D98 -0.00266 -0.00000 -0.00000 0.00000 -0.00000 -0.00266 D99 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D100 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 -0.00000 0.00000 -0.00000 0.00000 -3.13571 D102 0.01445 0.00000 0.00000 -0.00000 0.00000 0.01445 D103 0.00507 -0.00000 0.00000 -0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 -0.00000 0.00000 -3.12796 D105 3.13657 -0.00000 -0.00000 0.00000 -0.00000 3.13657 D106 -0.00306 0.00000 -0.00000 0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 -0.00000 0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 -0.00000 0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 -0.00000 0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13070 0.00000 -0.00000 0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 -0.00000 0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 -0.00000 -0.00000 0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 -0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 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=-2.897655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735717 2.573465 2 9 0 -3.567714 -1.080792 1.756226 3 9 0 -7.015167 -1.102656 -1.407326 4 8 0 -0.869541 0.254827 -1.276633 5 7 0 -2.101408 2.039944 0.701045 6 7 0 1.542115 -1.029969 0.243580 7 7 0 -1.792100 2.733220 -0.416305 8 7 0 -3.458178 3.759797 0.705518 9 7 0 8.625529 0.996992 -1.659488 10 6 0 -1.554067 -0.222832 -0.148142 11 6 0 -0.890936 -1.577611 0.259581 12 6 0 -1.412762 0.801644 1.002526 13 6 0 -3.035295 -0.462276 -0.472181 14 6 0 -0.803688 -2.531202 -0.935086 15 6 0 0.471255 -1.400490 0.875068 16 6 0 -3.968250 -0.876540 0.479100 17 6 0 -3.517115 -0.278021 -1.770391 18 6 0 2.642940 -0.980770 1.068930 19 6 0 -5.306172 -1.098197 0.197465 20 6 0 -4.851313 -0.488169 -2.104645 21 6 0 -3.097127 2.664166 1.351987 22 6 0 2.394494 -1.330958 2.373641 23 6 0 -5.726276 -0.895031 -1.109080 24 6 0 3.935801 -0.567074 0.504067 25 6 0 -2.635841 3.752547 -0.368709 26 6 0 5.120711 -0.612746 1.253597 27 6 0 3.993185 -0.111731 -0.821287 28 6 0 6.326438 -0.211359 0.702648 29 6 0 5.194608 0.291332 -1.382616 30 6 0 6.371496 0.245312 -0.622801 31 6 0 7.614120 0.659726 -1.195118 32 1 0 -1.539170 -2.019389 1.023193 33 1 0 -0.350881 1.020550 1.141924 34 1 0 -1.825744 0.413267 1.933562 35 1 0 -0.142111 -2.116939 -1.697041 36 1 0 -1.792075 -2.691364 -1.373478 37 1 0 -0.407297 -3.498355 -0.614831 38 1 0 -1.043313 1.214362 -1.337384 39 1 0 -2.808360 0.031730 -2.530127 40 1 0 -5.993344 -1.417624 0.971692 41 1 0 -5.213282 -0.341976 -3.116033 42 1 0 -3.514929 2.294130 2.278033 43 1 0 3.077214 -1.367810 3.210362 44 1 0 -2.648500 4.514064 -1.136264 45 1 0 5.108020 -0.972619 2.277346 46 1 0 3.076924 -0.078923 -1.400255 47 1 0 7.237943 -0.251536 1.289532 48 1 0 5.229493 0.643881 -2.408088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623875 4.273435 6.295122 0.000000 5 N 5.083538 3.605891 6.202111 2.935191 0.000000 6 N 2.562773 5.329261 8.715380 3.126952 4.786324 7 N 5.943742 4.734912 6.555646 2.780956 1.350842 8 N 7.164162 4.954522 6.384335 4.786939 2.190603 9 N 9.356667 12.831970 15.783013 9.531723 11.032998 10 C 3.868400 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364775 2.391284 3.840160 12 C 3.680473 2.958961 6.389107 2.405964 1.448624 13 C 5.015977 2.373148 4.138111 2.419064 2.917140 14 C 3.915304 4.121491 6.391105 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027809 4.299473 16 C 5.225331 1.353957 3.590743 3.736922 3.469904 17 C 6.255219 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249368 9.971245 4.400669 5.636390 19 C 6.528652 2.335011 2.344363 4.866963 4.513538 20 C 7.397163 4.111588 2.355019 4.134266 4.671747 21 C 5.965252 3.795995 6.095391 4.204367 1.343442 22 C 1.713746 5.999308 10.143448 5.147148 5.862908 23 C 7.489791 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624601 11.129419 5.190156 6.579000 25 C 7.083945 5.361428 6.620439 4.022212 2.088780 26 C 4.709848 8.715528 12.433827 6.560325 7.713695 27 C 4.973597 8.046729 11.068387 4.897735 6.640125 28 C 6.084224 9.988001 13.536795 7.477766 8.723357 29 C 6.292200 9.408152 12.289118 6.065185 7.786599 30 C 6.770532 10.305640 13.477212 7.270502 8.761471 31 C 8.196128 11.695009 14.736589 8.493709 9.994594 32 H 2.772038 2.352294 6.060888 3.302977 4.110726 33 H 3.292279 3.891146 7.444420 2.589355 2.073134 34 H 3.408393 2.301764 6.355286 3.353323 2.059409 35 H 4.377546 4.973270 6.953532 2.516182 5.183564 36 H 4.786381 3.942320 5.459471 3.088768 5.175385 37 H 3.819858 4.631928 7.073286 3.839013 5.939216 38 H 5.213677 4.605513 6.405974 0.977035 2.440561 39 H 6.462999 4.493011 4.499416 2.319491 3.869518 40 H 6.929777 2.571504 2.608266 5.839984 5.212983 41 H 8.352816 5.195446 2.597134 4.754751 5.470593 42 H 5.868742 3.415431 6.113239 4.877755 2.132966 43 H 2.449011 6.808227 11.101779 6.192168 6.687869 44 H 8.019499 6.365051 7.119607 4.617955 3.129902 45 H 4.442810 8.692043 12.671440 7.061772 7.970954 46 H 4.898033 7.424172 10.143884 3.962481 5.976636 47 H 6.786613 10.847474 14.530953 8.518973 9.634349 48 H 7.114953 9.884678 12.409014 6.215285 8.084418 6 7 8 9 10 6 N 0.000000 7 N 5.070900 0.000000 8 N 6.939609 2.255696 0.000000 9 N 7.609534 10.634237 12.619125 0.000000 10 C 3.223548 2.977720 4.496188 10.363220 0.000000 11 C 2.493973 4.455579 5.939487 10.043631 1.562500 12 C 3.558384 2.426513 3.608686 10.387096 1.547111 13 C 4.667684 3.429264 4.403602 11.811604 1.535048 14 C 3.024194 5.381472 7.022433 10.093714 2.551651 15 C 1.297229 4.886511 6.488279 8.869277 2.556516 16 C 5.517529 4.309031 4.669804 12.910731 2.578575 17 C 5.497027 3.725157 4.736832 12.209904 2.547212 18 C 1.376749 5.972372 7.734900 6.866381 4.435156 19 C 6.848781 5.234995 5.222385 14.210221 3.868332 20 C 6.832541 4.752538 5.280441 13.565734 3.843193 21 C 6.033056 2.198800 1.322379 12.217575 3.600858 22 C 2.313937 6.467527 7.934241 7.778900 4.814402 23 C 7.394417 5.396469 5.486753 14.486442 4.333887 24 C 2.451910 6.674420 8.569324 5.396371 5.539182 25 C 6.379865 1.324081 1.352869 11.665233 4.125836 26 C 3.741733 7.859455 9.644525 4.833329 6.831514 27 C 2.825748 6.459666 8.534792 4.836368 5.589050 28 C 4.875512 8.708229 10.559772 3.510786 7.926307 29 C 4.210826 7.463957 9.553075 3.513664 6.879891 30 C 5.069505 8.536781 10.523237 2.592375 7.953553 31 C 6.464841 9.663483 11.654125 1.162900 9.269882 32 H 3.328823 4.972265 6.097745 10.936931 2.144730 33 H 2.931737 2.727349 4.165240 9.403425 2.158223 34 H 4.035026 3.302301 3.920739 11.067062 2.193609 35 H 2.790006 5.280795 7.162725 9.304272 2.824952 36 H 4.061027 5.508385 6.979657 11.054965 2.766180 37 H 3.260369 6.386675 7.983230 10.143540 3.501704 38 H 3.771062 1.927692 4.060081 9.676648 1.934087 39 H 5.267569 3.577580 4.978971 11.507544 2.704053 40 H 7.580472 6.066836 5.770928 15.048752 4.731674 41 H 7.575997 5.333840 5.874453 13.979523 4.713006 42 H 6.384538 3.228064 2.150396 12.828771 4.008292 43 H 3.357448 7.326758 8.676286 7.751872 5.834320 44 H 7.085304 2.103133 2.148642 11.821476 4.961084 45 H 4.105505 8.282551 9.911919 5.634794 7.129417 46 H 2.441787 5.708214 7.866232 5.657898 4.799435 47 H 5.843153 9.662315 11.438482 3.490120 8.908826 48 H 4.840442 7.591792 9.740590 3.495447 7.202447 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395334 3.840869 4.487819 17 C 3.564622 3.644591 1.396942 3.624534 4.915840 18 C 3.674172 4.430590 5.906456 4.277752 2.220352 19 C 4.441621 4.406377 2.451469 4.858861 5.824877 20 C 4.739307 4.810588 2.442033 4.682426 6.167719 21 C 4.904417 2.535390 3.620228 6.122289 5.429755 22 C 3.914605 4.574182 6.191601 4.755694 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543372 7.039903 5.328388 3.582639 25 C 5.643582 3.476210 4.234974 6.569861 6.144495 26 C 6.169192 6.689529 8.337949 6.600706 4.730884 27 C 5.212650 5.777959 7.045871 5.373712 4.116128 28 C 7.358902 7.810973 9.438497 7.674799 5.977200 29 C 6.574466 7.043199 8.314333 6.644286 5.501769 30 C 7.539533 7.971565 9.434569 7.699988 6.305959 31 C 8.913910 9.291629 10.732734 9.006061 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235993 3.112287 35 H 2.163328 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939887 40 H 5.154344 5.089974 3.427464 5.639892 6.465344 41 H 5.621765 5.719646 3.427543 5.384585 7.025903 42 H 5.094101 2.876377 3.923201 6.399906 5.613216 43 H 4.949479 5.453527 7.193323 5.796518 3.499384 44 H 6.491989 4.459096 5.035333 7.285574 6.982857 45 H 6.358055 6.877046 8.610107 6.906316 4.863028 46 H 4.554671 5.167788 6.194151 4.614023 3.703126 47 H 8.300479 8.719303 10.425329 8.649488 6.876041 48 H 7.036415 7.468382 8.560260 6.974967 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749319 4.310695 6.805443 4.513111 4.996267 22 C 6.654344 7.295806 1.373546 8.005633 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797606 1.470274 9.262298 9.166514 25 C 4.891068 4.357388 7.234406 5.566052 5.089741 26 C 9.125714 9.157979 2.511751 10.491471 10.523050 27 C 8.103110 7.571860 2.480184 9.406859 8.945046 28 C 10.318577 10.149674 3.780782 11.677298 11.528210 29 C 9.422732 8.738916 3.760231 10.709520 10.101953 30 C 10.458637 9.968724 4.274034 11.783283 11.343954 31 C 11.803153 11.185468 5.703488 13.113486 12.551171 32 H 2.739082 3.840408 4.309393 3.964936 4.806068 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892991 4.130118 4.760259 4.172761 5.125794 35 H 4.573131 3.844172 4.086317 5.594150 4.999562 36 H 3.385464 2.992913 5.344235 4.165924 3.840262 37 H 4.555325 4.623509 4.298515 5.515393 5.570462 38 H 4.028243 2.921369 4.919087 5.086811 4.241245 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673529 4.796426 7.078577 4.364081 5.360502 43 H 7.572299 8.335509 2.219036 8.912430 9.585646 44 H 5.780118 4.911282 7.940745 6.351340 5.550899 45 H 9.253194 9.552989 2.745352 10.620596 10.891503 46 H 7.335029 6.607419 2.664310 8.594645 7.969980 47 H 11.252831 11.181910 4.657736 12.619994 12.558923 48 H 9.759407 8.818147 4.628111 10.991996 10.148707 21 22 23 24 25 21 C 0.000000 22 C 6.867510 0.000000 23 C 5.063314 8.846823 0.000000 24 C 7.786011 2.540562 9.801302 0.000000 25 C 2.087619 7.659424 5.630179 7.912480 0.000000 26 C 8.847639 3.033577 11.104911 1.402816 9.047197 27 C 7.918413 3.774903 9.755219 1.402566 7.686447 28 C 9.873898 4.416549 12.207279 2.425100 9.858133 29 C 9.047721 4.958017 10.988538 2.425083 8.621133 30 C 9.970229 5.223011 12.161123 2.803999 9.669404 31 C 11.190904 6.628979 13.430965 4.233473 10.738258 32 H 4.946820 4.215609 4.831420 5.688060 6.037824 33 H 3.207409 3.818873 6.134439 4.615523 3.868703 34 H 2.649754 4.587635 5.116977 6.016637 4.136122 35 H 6.394347 4.860307 5.746448 4.886341 6.514141 36 H 6.149230 5.780914 4.332973 6.391115 6.576131 37 H 7.005728 4.634502 5.942484 5.357877 7.589635 38 H 3.681412 5.662939 5.141186 5.599646 3.149104 39 H 4.699353 7.278293 3.375277 7.419475 4.306504 40 H 5.019333 8.504634 2.161953 9.976474 6.308738 41 H 5.786035 9.433603 2.144037 9.841825 5.563822 42 H 1.081225 6.933374 5.151052 8.175991 3.147224 43 H 7.604794 1.080540 9.817461 2.949980 8.465625 44 H 3.132855 8.480301 6.223484 8.477127 1.081300 45 H 9.022580 2.738778 11.351470 2.164044 9.449666 46 H 7.295087 4.034302 8.845741 2.145321 6.955569 47 H 10.738664 5.079316 13.199939 3.408909 10.783045 48 H 9.356940 5.899335 11.139324 3.408914 8.699790 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810709 6.135815 8.077098 7.514727 8.391472 33 H 5.711256 4.899711 6.804200 6.136571 6.993254 34 H 7.054665 6.459470 8.268214 7.765130 8.588244 35 H 6.218212 4.678512 7.157644 5.863378 7.011511 36 H 7.681719 6.358354 8.739049 7.596730 8.708127 37 H 6.509734 5.556626 7.608106 6.806803 7.743845 38 H 6.931573 5.233660 7.778666 6.306004 7.511929 39 H 8.809205 7.014394 9.693011 8.088984 9.378340 40 H 11.146727 10.229902 12.381619 11.559998 12.577640 41 H 11.223119 9.490938 12.155843 10.570241 11.864577 42 H 9.169170 8.471466 10.276761 9.657514 10.504946 43 H 2.928298 4.320987 4.264207 5.322739 5.305431 44 H 9.610217 8.099949 10.308285 8.911032 9.992308 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308622 3.266092 0.000000 34 H 9.947884 2.613180 1.780647 0.000000 35 H 8.253539 3.059570 4.236407 4.734748 0.000000 36 H 9.986898 2.501909 4.709841 4.536120 1.776806 37 H 9.053701 2.480242 4.848698 4.879250 1.774771 38 H 8.676348 4.034271 2.581471 3.457316 3.469739 39 H 10.526382 4.294650 4.527795 4.586461 3.524159 40 H 13.934616 4.494935 6.149070 4.652553 6.469012 41 H 13.009057 5.783252 6.605273 6.127334 5.557051 42 H 11.772416 4.907616 3.594990 2.551402 6.828957 43 H 6.640984 5.149686 4.662031 5.370424 5.916743 44 H 10.962698 6.969927 4.761706 5.188189 7.111025 45 H 4.582914 6.844981 5.921275 7.079262 6.683494 46 H 4.601503 5.562988 4.406967 5.949180 3.821489 47 H 2.673087 8.957341 7.696118 9.110826 8.177074 48 H 2.675442 8.042481 6.624578 8.287308 6.081270 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128244 4.679205 2.436523 0.000000 40 H 4.977238 6.168502 6.063166 4.950504 0.000000 41 H 4.501197 6.270266 4.793164 2.503316 4.298257 42 H 6.415366 7.181847 4.510656 5.360607 4.650397 43 H 6.817138 5.595814 6.657954 8.339779 9.342867 44 H 7.260023 8.336291 3.674930 4.696779 7.128561 45 H 7.993367 6.720324 7.462444 9.316093 11.186735 46 H 5.525642 4.944613 4.318900 5.993782 9.470376 47 H 9.725514 8.521627 8.810718 10.751662 13.286374 48 H 7.841983 7.221308 6.389050 8.062053 11.900621 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478928 7.598381 0.000000 44 H 5.837698 4.163681 9.288348 0.000000 45 H 11.662570 9.221003 2.269552 10.095546 0.000000 46 H 8.469983 7.912883 4.787381 7.344775 4.295206 47 H 13.207960 11.094224 4.716706 11.239982 2.456076 48 H 10.513071 10.057235 6.343988 8.868970 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383186651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1944. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1944. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000160 -0.000000927 -0.000000588 2 9 0.000000092 -0.000000836 -0.000000249 3 9 -0.000000019 0.000000159 -0.000000181 4 8 -0.000000046 0.000000416 0.000000178 5 7 -0.000000145 -0.000000319 0.000000893 6 7 0.000000015 -0.000000024 -0.000000376 7 7 -0.000000135 0.000000040 0.000001078 8 7 -0.000000145 -0.000000514 0.000001565 9 7 -0.000000109 0.000001035 0.000000159 10 6 -0.000000030 -0.000000034 -0.000000034 11 6 0.000000068 -0.000000139 -0.000000524 12 6 -0.000000001 -0.000000461 0.000000376 13 6 -0.000000029 0.000000002 -0.000000041 14 6 0.000000084 0.000000306 -0.000000869 15 6 0.000000138 -0.000000286 -0.000000542 16 6 0.000000111 -0.000000353 -0.000000227 17 6 -0.000000014 0.000000468 0.000000074 18 6 0.000000071 -0.000000259 -0.000000404 19 6 0.000000038 -0.000000351 -0.000000214 20 6 -0.000000006 0.000000543 -0.000000030 21 6 -0.000000113 -0.000000650 0.000001103 22 6 0.000000103 -0.000000770 -0.000000522 23 6 0.000000017 0.000000111 -0.000000088 24 6 0.000000045 0.000000009 -0.000000290 25 6 -0.000000208 0.000000041 0.000001468 26 6 0.000000117 -0.000000192 -0.000000337 27 6 0.000000012 0.000000515 -0.000000173 28 6 0.000000027 0.000000110 -0.000000357 29 6 0.000000054 0.000000753 0.000000054 30 6 0.000000013 0.000000557 -0.000000073 31 6 -0.000000240 0.000000765 0.000000136 32 1 0.000000135 -0.000000457 -0.000000660 33 1 -0.000000016 -0.000000442 0.000000421 34 1 0.000000032 -0.000000801 0.000000240 35 1 0.000000052 0.000000611 -0.000000739 36 1 0.000000099 0.000000409 -0.000000903 37 1 0.000000157 0.000000200 -0.000001247 38 1 -0.000000110 0.000000434 0.000000510 39 1 -0.000000094 0.000000789 0.000000127 40 1 0.000000094 -0.000000664 -0.000000310 41 1 -0.000000082 0.000000884 0.000000056 42 1 -0.000000036 -0.000001010 0.000000953 43 1 0.000000166 -0.000001036 -0.000000543 44 1 -0.000000264 0.000000289 0.000001771 45 1 0.000000100 -0.000000576 -0.000000447 46 1 -0.000000046 0.000000649 -0.000000083 47 1 0.000000009 -0.000000110 -0.000000255 48 1 -0.000000122 0.000001118 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001771 RMS 0.000000493 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 0.000000027 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 70 DE= -2.36D-11 DEPred=-2.90D-12 R= 8.16D+00 Trust test= 8.16D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00113 0.00249 0.00309 0.00360 0.00530 Eigenvalues --- 0.00606 0.00960 0.01292 0.01482 0.01514 Eigenvalues --- 0.01799 0.01928 0.02007 0.02052 0.02063 Eigenvalues --- 0.02126 0.02133 0.02163 0.02166 0.02175 Eigenvalues --- 0.02191 0.02202 0.02205 0.02230 0.02243 Eigenvalues --- 0.02250 0.02264 0.02272 0.02290 0.02462 Eigenvalues --- 0.02506 0.02563 0.02876 0.03136 0.03891 Eigenvalues --- 0.04863 0.04913 0.05487 0.05611 0.05656 Eigenvalues --- 0.05710 0.05831 0.06234 0.06423 0.06515 Eigenvalues --- 0.06932 0.08211 0.08300 0.09324 0.12476 Eigenvalues --- 0.14548 0.15039 0.15272 0.15973 0.15992 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16039 0.16074 0.16228 0.16765 0.17714 Eigenvalues --- 0.17880 0.18803 0.19885 0.22027 0.22167 Eigenvalues --- 0.22712 0.22935 0.23274 0.24035 0.24115 Eigenvalues --- 0.24453 0.24638 0.24800 0.24954 0.25050 Eigenvalues --- 0.25125 0.25774 0.25836 0.26426 0.27228 Eigenvalues --- 0.27385 0.28319 0.29006 0.29856 0.30987 Eigenvalues --- 0.32186 0.32934 0.33836 0.34455 0.34482 Eigenvalues --- 0.34512 0.34543 0.34823 0.34952 0.35220 Eigenvalues --- 0.35395 0.35420 0.35479 0.35520 0.35588 Eigenvalues --- 0.35622 0.35667 0.35910 0.35940 0.36071 Eigenvalues --- 0.36316 0.41366 0.42005 0.42388 0.42507 Eigenvalues --- 0.43028 0.44415 0.44971 0.45584 0.46343 Eigenvalues --- 0.46642 0.46980 0.47439 0.47610 0.47650 Eigenvalues --- 0.48398 0.49281 0.49919 0.50848 0.52362 Eigenvalues --- 0.53246 0.53938 0.55655 0.56784 0.61056 Eigenvalues --- 0.63612 0.66340 1.26535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.26872001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13103120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 -0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 -0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 -0.00000 -0.00000 2.02875 A30 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10984 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 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2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.12352 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13223 -0.00000 0.00000 0.00001 0.00001 3.13224 D5 -2.78680 0.00000 0.00000 -0.00001 -0.00001 -2.78681 D6 -0.70751 -0.00000 0.00000 -0.00001 -0.00001 -0.70752 D7 1.41694 -0.00000 0.00000 -0.00001 -0.00001 1.41693 D8 3.10924 0.00000 0.00000 -0.00001 -0.00001 3.10923 D9 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99325 -0.00000 0.00000 0.00000 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0.00000 0.00000 3.13657 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.411753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735701 2.573461 2 9 0 -3.567716 -1.080804 1.756217 3 9 0 -7.015160 -1.102654 -1.407347 4 8 0 -0.869539 0.254852 -1.276621 5 7 0 -2.101421 2.039941 0.701074 6 7 0 1.542119 -1.029967 0.243574 7 7 0 -1.792120 2.733232 -0.416269 8 7 0 -3.458210 3.759779 0.705563 9 7 0 8.625546 0.996939 -1.659505 10 6 0 -1.554068 -0.222821 -0.148139 11 6 0 -0.890933 -1.577603 0.259571 12 6 0 -1.412767 0.801642 1.002541 13 6 0 -3.035294 -0.462267 -0.472184 14 6 0 -0.803682 -2.531182 -0.935105 15 6 0 0.471258 -1.400484 0.875060 16 6 0 -3.968250 -0.876543 0.479090 17 6 0 -3.517110 -0.278003 -1.770393 18 6 0 2.642943 -0.980764 1.068926 19 6 0 -5.306169 -1.098202 0.197449 20 6 0 -4.851305 -0.488153 -2.104654 21 6 0 -3.097149 2.664146 1.352020 22 6 0 2.394492 -1.330944 2.373638 23 6 0 -5.726270 -0.895027 -1.109095 24 6 0 3.935806 -0.567074 0.504062 25 6 0 -2.635872 3.752549 -0.368664 26 6 0 5.120702 -0.612666 1.253621 27 6 0 3.993208 -0.111822 -0.821322 28 6 0 6.326431 -0.211291 0.702668 29 6 0 5.194634 0.291227 -1.382654 30 6 0 6.371507 0.245286 -0.622812 31 6 0 7.614134 0.659685 -1.195132 32 1 0 -1.539166 -2.019390 1.023179 33 1 0 -0.350886 1.020553 1.141939 34 1 0 -1.825744 0.413254 1.933574 35 1 0 -0.142107 -2.116909 -1.697058 36 1 0 -1.792069 -2.691346 -1.373497 37 1 0 -0.407285 -3.498336 -0.614859 38 1 0 -1.043322 1.214386 -1.337366 39 1 0 -2.808354 0.031757 -2.530126 40 1 0 -5.993343 -1.417638 0.971671 41 1 0 -5.213272 -0.341954 -3.116042 42 1 0 -3.514946 2.294095 2.278063 43 1 0 3.077211 -1.367799 3.210360 44 1 0 -2.648539 4.514074 -1.136211 45 1 0 5.107997 -0.972459 2.277398 46 1 0 3.076958 -0.079074 -1.400310 47 1 0 7.237924 -0.251405 1.289576 48 1 0 5.229533 0.643704 -2.408151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434420 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623864 4.273435 6.295122 0.000000 5 N 5.083519 3.605883 6.202110 2.935192 0.000000 6 N 2.562773 5.329268 8.715380 3.126955 4.786338 7 N 5.943726 4.734902 6.555639 2.780958 1.350842 8 N 7.164141 4.954504 6.384320 4.786939 2.190603 9 N 9.356669 12.831984 15.783015 9.531733 11.033042 10 C 3.868391 2.901290 5.673027 1.403647 2.478074 11 C 2.836043 3.106755 6.364774 2.391283 3.840160 12 C 3.680455 2.958959 6.389109 2.405963 1.448624 13 C 5.015971 2.373148 4.138111 2.419064 2.917138 14 C 3.915313 4.121492 6.391100 2.807661 5.025572 15 C 1.752095 4.146317 7.832275 3.027806 4.299474 16 C 5.225328 1.353958 3.590742 3.736922 3.469900 17 C 6.255213 3.617185 3.612230 2.745428 3.672218 18 C 2.539674 6.249373 9.971245 4.400667 5.636396 19 C 6.528650 2.335011 2.344363 4.866963 4.513534 20 C 7.397158 4.111588 2.355019 4.134266 4.671748 21 C 5.965231 3.795979 6.095383 4.204367 1.343442 22 C 1.713746 5.999309 10.143446 5.147139 5.862898 23 C 7.489789 3.592197 1.339141 4.993809 5.003027 24 C 3.981609 7.624609 11.129420 5.190158 6.579016 25 C 7.083927 5.361413 6.620425 4.022214 2.088780 26 C 4.709848 8.715524 12.433824 6.560312 7.713669 27 C 4.973599 8.046751 11.068394 4.897761 6.640202 28 C 6.084225 9.988001 13.536792 7.477758 8.723344 29 C 6.292202 9.408175 12.289124 6.065209 7.786677 30 C 6.770533 10.305651 13.477213 7.270509 8.761505 31 C 8.196129 11.695022 14.736590 8.493717 9.994634 32 H 2.772041 2.352297 6.060888 3.302977 4.110723 33 H 3.292261 3.891148 7.444421 2.589350 2.073134 34 H 3.408370 2.301767 6.355294 3.353323 2.059409 35 H 4.377555 4.973270 6.953524 2.516183 5.183565 36 H 4.786387 3.942319 5.459466 3.088774 5.175386 37 H 3.819873 4.631932 7.073283 3.839014 5.939216 38 H 5.213667 4.605510 6.405968 0.977034 2.440564 39 H 6.462993 4.493012 4.499415 2.319493 3.869523 40 H 6.929777 2.571504 2.608266 5.839984 5.212977 41 H 8.352811 5.195446 2.597134 4.754751 5.470595 42 H 5.868716 3.415414 6.113235 4.877753 2.132966 43 H 2.449009 6.808227 11.101777 6.192159 6.687858 44 H 8.019483 6.365036 7.119588 4.617957 3.129902 45 H 4.442810 8.692029 12.671433 7.061748 7.970889 46 H 4.898035 7.424205 10.143895 3.962530 5.976759 47 H 6.786612 10.847466 14.530947 8.518957 9.634312 48 H 7.114956 9.884709 12.409024 6.215323 8.084531 6 7 8 9 10 6 N 0.000000 7 N 5.070918 0.000000 8 N 6.939626 2.255696 0.000000 9 N 7.609533 10.634290 12.619192 0.000000 10 C 3.223553 2.977719 4.496184 10.363232 0.000000 11 C 2.493973 4.455580 5.939484 10.043629 1.562501 12 C 3.558395 2.426513 3.608685 10.387124 1.547112 13 C 4.667687 3.429259 4.403592 11.811613 1.535047 14 C 3.024188 5.381473 7.022429 10.093698 2.551651 15 C 1.297229 4.886514 6.488280 8.869277 2.556515 16 C 5.517533 4.309023 4.669788 12.910740 2.578574 17 C 5.497027 3.725155 4.736826 12.209908 2.547212 18 C 1.376750 5.972382 7.734911 6.866381 4.435157 19 C 6.848784 5.234986 5.222367 14.210228 3.868332 20 C 6.832541 4.752534 5.280432 13.565735 3.843193 21 C 6.033070 2.198800 1.322379 12.217628 3.600855 22 C 2.313936 6.467521 7.934233 7.778902 4.814397 23 C 7.394417 5.396462 5.486739 14.486446 4.333887 24 C 2.451910 6.674441 8.569349 5.396371 5.539187 25 C 6.379883 1.324081 1.352869 11.665299 4.125833 26 C 3.741736 7.859432 9.644499 4.833329 6.831504 27 C 2.825744 6.459754 8.534888 4.836368 5.589075 28 C 4.875514 8.708221 10.559764 3.510785 7.926302 29 C 4.210823 7.464048 9.553178 3.513664 6.879916 30 C 5.069505 8.536823 10.523288 2.592375 7.953563 31 C 6.464840 9.663531 11.654185 1.162900 9.269894 32 H 3.328823 4.972264 6.097738 10.936929 2.144729 33 H 2.931751 2.727349 4.165243 9.403456 2.158222 34 H 4.035033 3.302301 3.920738 11.067085 2.193611 35 H 2.790002 5.280798 7.162722 9.304257 2.824952 36 H 4.061023 5.508387 6.979652 11.054951 2.766182 37 H 3.260357 6.386677 7.983226 10.143511 3.501705 38 H 3.771074 1.927695 4.060083 9.676676 1.934086 39 H 5.267569 3.577581 4.978971 11.507547 2.704054 40 H 7.580476 6.066826 5.770907 15.048761 4.731673 41 H 7.575994 5.333837 5.874447 13.979521 4.713005 42 H 6.384548 3.228064 2.150397 12.828819 4.008287 43 H 3.357448 7.326751 8.676278 7.751877 5.834315 44 H 7.085324 2.103133 2.148642 11.821551 4.961082 45 H 4.105513 8.282488 9.911844 5.634793 7.129396 46 H 2.441779 5.708356 7.866379 5.657898 4.799479 47 H 5.843156 9.662280 11.438442 3.490120 8.908813 48 H 4.840438 7.591925 9.740740 3.495447 7.202482 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525415 2.530785 0.000000 14 C 1.531070 3.902970 3.078116 0.000000 15 C 1.505245 2.900890 3.871850 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840868 4.487821 17 C 3.564621 3.644593 1.396942 3.624530 4.915838 18 C 3.674173 4.430593 5.906456 4.277751 2.220352 19 C 4.441621 4.406378 2.451469 4.858858 5.824878 20 C 4.739305 4.810590 2.442033 4.682421 6.167716 21 C 4.904413 2.535389 3.620222 6.122284 5.429755 22 C 3.914605 4.574172 6.191597 4.755698 2.439139 23 C 5.071454 5.093526 2.798981 5.190294 6.526999 24 C 4.937444 5.543383 7.039906 5.328383 3.582639 25 C 5.643581 3.476210 4.234965 6.569860 6.144498 26 C 6.169196 6.689508 8.337942 6.600723 4.730887 27 C 5.212645 5.778015 7.045888 5.373677 4.116126 28 C 7.358904 7.810962 9.438493 7.674809 5.977202 29 C 6.574462 7.043253 8.314350 6.644252 5.501767 30 C 7.539532 7.971588 9.434575 7.699976 6.305959 31 C 8.913909 9.291655 10.732741 9.006046 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796540 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831469 4.235993 3.112285 35 H 2.163328 4.173769 3.550871 1.090814 2.739575 36 H 2.172414 4.241508 2.706800 1.093046 3.441654 37 H 2.165123 4.702849 4.018022 1.093194 2.718948 38 H 3.220036 2.404581 2.743658 3.774722 3.745174 39 H 3.748193 3.875580 2.128541 3.623736 4.939885 40 H 5.154345 5.089975 3.427464 5.639890 6.465346 41 H 5.621762 5.719648 3.427543 5.384580 7.025900 42 H 5.094095 2.876375 3.923195 6.399899 5.613213 43 H 4.949478 5.453516 7.193318 5.796522 3.499383 44 H 6.491988 4.459097 5.035324 7.285573 6.982861 45 H 6.358064 6.876995 8.610092 6.906355 4.863035 46 H 4.554663 5.167880 6.194181 4.613959 3.703122 47 H 8.300483 8.719274 10.425318 8.649509 6.876044 48 H 7.036408 7.468460 8.560286 6.974916 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819227 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153406 2.424611 0.000000 21 C 3.749307 4.310693 6.805451 4.513100 4.996264 22 C 6.654342 7.295801 1.373546 8.005632 8.559613 23 C 2.369243 2.387137 8.648402 1.387380 1.386452 24 C 7.910151 7.797606 1.470274 9.262301 9.166513 25 C 4.891054 4.357382 7.234417 5.566036 5.089731 26 C 9.125709 9.157972 2.511752 10.491467 10.523043 27 C 8.103128 7.571871 2.480184 9.406873 8.945054 28 C 10.318575 10.149669 3.780783 11.677296 11.528204 29 C 9.422750 8.738926 3.760231 10.709533 10.101960 30 C 10.458645 9.968726 4.274034 11.783290 11.343954 31 C 11.803162 11.185471 5.703488 13.113492 12.551172 32 H 2.739083 3.840408 4.309393 3.964937 4.806068 33 H 4.138074 4.493651 3.601890 5.471381 5.750681 34 H 2.892996 4.130125 4.760259 4.172767 5.125801 35 H 4.573127 3.844164 4.086318 5.594145 4.999553 36 H 3.385462 2.992911 5.344235 4.165919 3.840257 37 H 4.555326 4.623507 4.298510 5.515393 5.570458 38 H 4.028238 2.921364 4.919092 5.086806 4.241239 39 H 3.350485 1.084195 6.610220 3.867241 2.150577 40 H 2.153236 3.866448 8.647876 1.083359 3.410568 41 H 3.841984 2.166062 8.924245 3.399966 1.084112 42 H 3.673518 4.796425 7.078581 4.364071 5.360501 43 H 7.572297 8.335504 2.219037 8.912428 9.585641 44 H 5.780103 4.911274 7.940759 6.351323 5.550887 45 H 9.253181 9.552976 2.745354 10.620587 10.891494 46 H 7.335057 6.607440 2.664309 8.594666 7.969994 47 H 11.252823 11.181899 4.657736 12.619988 12.558914 48 H 9.759432 8.818165 4.628111 10.992016 10.148719 21 22 23 24 25 21 C 0.000000 22 C 6.867501 0.000000 23 C 5.063307 8.846820 0.000000 24 C 7.786031 2.540563 9.801304 0.000000 25 C 2.087619 7.659418 5.630166 7.912506 0.000000 26 C 8.847612 3.033576 11.104907 1.402817 9.047173 27 C 7.918496 3.774907 9.755229 1.402567 7.686545 28 C 9.873887 4.416549 12.207276 2.425100 9.858126 29 C 9.047809 4.958020 10.988548 2.425083 8.621238 30 C 9.970270 5.223013 12.161126 2.803999 9.669455 31 C 11.190953 6.628981 13.430968 4.233473 10.738318 32 H 4.946812 4.215610 4.831420 5.688060 6.037820 33 H 3.207412 3.818864 6.134440 4.615537 3.868705 34 H 2.649753 4.587622 5.116985 6.016645 4.136121 35 H 6.394344 4.860313 5.746440 4.886338 6.514141 36 H 6.149225 5.780917 4.332968 6.391112 6.576129 37 H 7.005724 4.634507 5.942482 5.357865 7.589634 38 H 3.681414 5.662934 5.141181 5.599659 3.149106 39 H 4.699355 7.278287 3.375277 7.419474 4.306503 40 H 5.019319 8.504634 2.161953 9.976479 6.308720 41 H 5.786034 9.433597 2.144037 9.841822 5.563815 42 H 1.081225 6.933361 5.151048 8.176006 3.147224 43 H 7.604783 1.080540 9.817458 2.949982 8.465618 44 H 3.132855 8.480297 6.223467 8.477155 1.081300 45 H 9.022508 2.738774 11.351462 2.164044 9.449595 46 H 7.295216 4.034306 8.845757 2.145320 6.955721 47 H 10.738625 5.079314 13.199932 3.408909 10.783008 48 H 9.357067 5.899339 11.139338 3.408915 8.699943 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413138 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810713 6.135810 8.077101 7.514722 8.391471 33 H 5.711230 4.899778 6.804187 6.136634 6.993279 34 H 7.054641 6.459517 8.268201 7.765177 8.588262 35 H 6.218232 4.678474 7.157657 5.863342 7.011500 36 H 7.681735 6.358323 8.739060 7.596699 8.708117 37 H 6.509758 5.556567 7.608118 6.806746 7.743822 38 H 6.931560 5.233714 7.778660 6.306058 7.511952 39 H 8.809197 7.014405 9.693004 8.088994 9.378341 40 H 11.146725 10.229916 12.381618 11.560013 12.577647 41 H 11.223112 9.490942 12.155836 10.570244 11.864575 42 H 9.169141 8.471541 10.276747 9.657593 10.504982 43 H 2.928294 4.320994 4.264207 5.322746 5.305435 44 H 9.610195 8.100054 10.308280 8.911146 9.992365 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308651 3.266093 0.000000 34 H 9.947906 2.613178 1.780647 0.000000 35 H 8.253525 3.059570 4.236409 4.734749 0.000000 36 H 9.986885 2.501907 4.709843 4.536121 1.776806 37 H 9.053674 2.480243 4.848698 4.879249 1.774771 38 H 8.676374 4.034271 2.581471 3.457318 3.469740 39 H 10.526384 4.294649 4.527794 4.586467 3.524151 40 H 13.934624 4.494936 6.149072 4.652559 6.469008 41 H 13.009055 5.783251 6.605272 6.127341 5.557040 42 H 11.772459 4.907606 3.594991 2.551399 6.828952 43 H 6.640988 5.149686 4.662021 5.370410 5.916749 44 H 10.962766 6.969923 4.761708 5.188189 7.111026 45 H 4.582912 6.844991 5.921214 7.079208 6.683536 46 H 4.601502 5.562979 4.407077 5.949258 3.821415 47 H 2.673087 8.957346 7.696085 9.110795 8.177099 48 H 2.675442 8.042473 6.624668 8.287377 6.081213 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977018 4.810022 0.000000 39 H 3.128244 4.679202 2.436519 0.000000 40 H 4.977234 6.168503 6.063161 4.950504 0.000000 41 H 4.501193 6.270261 4.793158 2.503315 4.298257 42 H 6.415358 7.181839 4.510657 5.360609 4.650384 43 H 6.817140 5.595820 6.657949 8.339773 9.342867 44 H 7.260022 8.336291 3.674932 4.696776 7.128541 45 H 7.993404 6.720382 7.462408 9.316080 11.186727 46 H 5.525587 4.944516 4.318994 5.993802 9.470397 47 H 9.725535 8.521658 8.810698 10.751651 13.286369 48 H 7.841935 7.221226 6.389128 8.062070 11.900642 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478923 7.598367 0.000000 44 H 5.837687 4.163681 9.288343 0.000000 45 H 11.662561 9.220929 2.269538 10.095475 0.000000 46 H 8.469992 7.913000 4.787389 7.344935 4.295206 47 H 13.207950 11.094183 4.716703 11.239946 2.456074 48 H 10.513078 10.057350 6.343997 8.869137 4.957936 46 47 48 46 H 0.000000 47 H 4.957703 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740796 0.0627392 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382065614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2623 2189. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3090 380. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000023 -0.000000948 -0.000000878 2 9 0.000000074 -0.000000817 -0.000000319 3 9 -0.000000122 0.000000142 -0.000000182 4 8 -0.000000133 0.000000410 -0.000000068 5 7 -0.000000472 -0.000000351 0.000000927 6 7 0.000000104 -0.000000105 -0.000000286 7 7 0.000000043 0.000000081 0.000000893 8 7 -0.000000127 -0.000000452 0.000001444 9 7 -0.000000161 0.000001023 0.000000178 10 6 0.000000194 -0.000000135 0.000000294 11 6 0.000000100 -0.000000061 -0.000000445 12 6 0.000000037 -0.000000413 0.000000201 13 6 -0.000000106 0.000000080 -0.000000361 14 6 0.000000111 0.000000171 -0.000000956 15 6 0.000000104 -0.000000184 -0.000000344 16 6 0.000000036 -0.000000467 0.000000122 17 6 -0.000000015 0.000000501 0.000000064 18 6 -0.000000067 -0.000000220 -0.000000463 19 6 -0.000000042 -0.000000320 -0.000000268 20 6 -0.000000247 0.000000455 0.000000075 21 6 0.000000184 -0.000000739 0.000001162 22 6 0.000000259 -0.000000756 -0.000000375 23 6 0.000000337 0.000000208 -0.000000232 24 6 0.000000127 -0.000000016 -0.000000297 25 6 -0.000000299 -0.000000041 0.000001676 26 6 0.000000158 -0.000000171 -0.000000382 27 6 -0.000000128 0.000000506 -0.000000137 28 6 -0.000000158 -0.000000050 -0.000000103 29 6 -0.000000009 0.000000770 0.000000107 30 6 0.000000023 0.000000582 -0.000000168 31 6 0.000000043 0.000000877 -0.000000001 32 1 0.000000158 -0.000000497 -0.000000646 33 1 -0.000000047 -0.000000375 0.000000467 34 1 -0.000000029 -0.000000871 0.000000233 35 1 0.000000044 0.000000645 -0.000000717 36 1 0.000000078 0.000000425 -0.000000910 37 1 0.000000121 0.000000214 -0.000001241 38 1 -0.000000002 0.000000515 0.000000533 39 1 -0.000000026 0.000000774 0.000000173 40 1 0.000000130 -0.000000673 -0.000000296 41 1 -0.000000075 0.000000878 0.000000084 42 1 -0.000000166 -0.000000949 0.000000995 43 1 0.000000201 -0.000001013 -0.000000591 44 1 -0.000000262 0.000000270 0.000001760 45 1 0.000000092 -0.000000631 -0.000000466 46 1 -0.000000043 0.000000685 -0.000000079 47 1 0.000000082 -0.000000130 -0.000000261 48 1 -0.000000126 0.000001172 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001760 RMS 0.000000504 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 0.000000057 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 71 DE= 4.32D-11 DEPred=-1.41D-11 R=-3.06D+00 Trust test=-3.06D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00110 0.00276 0.00301 0.00369 0.00529 Eigenvalues --- 0.00582 0.00960 0.01287 0.01482 0.01510 Eigenvalues --- 0.01800 0.01927 0.02007 0.02051 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02167 0.02175 Eigenvalues --- 0.02191 0.02202 0.02208 0.02229 0.02242 Eigenvalues --- 0.02248 0.02264 0.02271 0.02289 0.02464 Eigenvalues --- 0.02506 0.02562 0.02874 0.03139 0.03889 Eigenvalues --- 0.04862 0.04914 0.05479 0.05608 0.05646 Eigenvalues --- 0.05702 0.05836 0.06242 0.06409 0.06514 Eigenvalues --- 0.06938 0.08215 0.08293 0.09323 0.12481 Eigenvalues --- 0.14504 0.15055 0.15309 0.15971 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16039 0.16074 0.16217 0.16751 0.17723 Eigenvalues --- 0.17878 0.18807 0.20015 0.22026 0.22169 Eigenvalues --- 0.22725 0.22952 0.23254 0.24030 0.24117 Eigenvalues --- 0.24469 0.24637 0.24791 0.24954 0.25049 Eigenvalues --- 0.25145 0.25778 0.25833 0.26438 0.27208 Eigenvalues --- 0.27361 0.28310 0.29035 0.29853 0.31006 Eigenvalues --- 0.32210 0.32948 0.33877 0.34452 0.34483 Eigenvalues --- 0.34506 0.34545 0.34825 0.34943 0.35219 Eigenvalues --- 0.35395 0.35420 0.35478 0.35519 0.35584 Eigenvalues --- 0.35623 0.35663 0.35919 0.35943 0.36071 Eigenvalues --- 0.36333 0.41357 0.42040 0.42380 0.42514 Eigenvalues --- 0.43027 0.44436 0.44929 0.45572 0.46347 Eigenvalues --- 0.46639 0.46861 0.47412 0.47594 0.47643 Eigenvalues --- 0.48382 0.49293 0.49902 0.50901 0.52365 Eigenvalues --- 0.53237 0.53900 0.55614 0.56786 0.61019 Eigenvalues --- 0.63535 0.66420 1.26483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.41623212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37940 0.62060 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 -0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 0.00000 2.49893 R14 2.55655 -0.00000 -0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 -0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 -0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 -0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 -0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 -0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 -0.00000 0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 -0.00000 0.00000 2.62177 R35 2.04725 -0.00000 -0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 -0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 -0.00000 0.00000 -0.00000 2.65094 R41 2.65047 0.00000 -0.00000 0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 -0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 -0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.673129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735718 2.573462 2 9 0 -3.567713 -1.080798 1.756223 3 9 0 -7.015167 -1.102652 -1.407329 4 8 0 -0.869541 0.254832 -1.276632 5 7 0 -2.101410 2.039942 0.701052 6 7 0 1.542115 -1.029969 0.243578 7 7 0 -1.792104 2.733222 -0.416296 8 7 0 -3.458180 3.759795 0.705533 9 7 0 8.625533 0.996981 -1.659491 10 6 0 -1.554068 -0.222830 -0.148142 11 6 0 -0.890935 -1.577610 0.259576 12 6 0 -1.412762 0.801642 1.002529 13 6 0 -3.035296 -0.462274 -0.472182 14 6 0 -0.803687 -2.531198 -0.935093 15 6 0 0.471256 -1.400491 0.875064 16 6 0 -3.968250 -0.876542 0.479097 17 6 0 -3.517115 -0.278015 -1.770391 18 6 0 2.642940 -0.980770 1.068929 19 6 0 -5.306171 -1.098198 0.197462 20 6 0 -4.851313 -0.488162 -2.104646 21 6 0 -3.097129 2.664162 1.351997 22 6 0 2.394493 -1.330958 2.373639 23 6 0 -5.726276 -0.895028 -1.109082 24 6 0 3.935802 -0.567074 0.504066 25 6 0 -2.635845 3.752549 -0.368695 26 6 0 5.120706 -0.612715 1.253607 27 6 0 3.993192 -0.111764 -0.821299 28 6 0 6.326433 -0.211330 0.702657 29 6 0 5.194616 0.291297 -1.382628 30 6 0 6.371498 0.245307 -0.622803 31 6 0 7.614122 0.659718 -1.195120 32 1 0 -1.539169 -2.019391 1.023187 33 1 0 -0.350882 1.020548 1.141928 34 1 0 -1.825744 0.413261 1.933564 35 1 0 -0.142110 -2.116932 -1.697048 36 1 0 -1.792074 -2.691360 -1.373486 37 1 0 -0.407295 -3.498351 -0.614841 38 1 0 -1.043315 1.214368 -1.337380 39 1 0 -2.808360 0.031739 -2.530126 40 1 0 -5.993344 -1.417629 0.971688 41 1 0 -5.213282 -0.341966 -3.116034 42 1 0 -3.514929 2.294123 2.278043 43 1 0 3.077213 -1.367814 3.210360 44 1 0 -2.648505 4.514069 -1.136248 45 1 0 5.108010 -0.972559 2.277366 46 1 0 3.076936 -0.078979 -1.400275 47 1 0 7.237934 -0.251483 1.289551 48 1 0 5.229506 0.643820 -2.408110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434420 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623873 4.273435 6.295122 0.000000 5 N 5.083535 3.605891 6.202111 2.935192 0.000000 6 N 2.562773 5.329262 8.715380 3.126954 4.786326 7 N 5.943739 4.734911 6.555644 2.780956 1.350842 8 N 7.164158 4.954522 6.384335 4.786940 2.190603 9 N 9.356668 12.831973 15.783014 9.531726 11.033006 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680470 2.958961 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121490 6.391105 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027809 4.299473 16 C 5.225329 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249368 9.971245 4.400669 5.636390 19 C 6.528651 2.335011 2.344363 4.866963 4.513538 20 C 7.397162 4.111588 2.355019 4.134266 4.671747 21 C 5.965248 3.795995 6.095391 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147147 5.862905 23 C 7.489790 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624602 11.129420 5.190157 6.579002 25 C 7.083941 5.361427 6.620438 4.022213 2.088780 26 C 4.709848 8.715524 12.433826 6.560321 7.713681 27 C 4.973597 8.046735 11.068390 4.897744 6.640148 28 C 6.084225 9.987999 13.536794 7.477763 8.723346 29 C 6.292200 9.408159 12.289121 6.065193 7.786622 30 C 6.770533 10.305642 13.477213 7.270504 8.761477 31 C 8.196128 11.695011 14.736590 8.493711 9.994602 32 H 2.772038 2.352294 6.060888 3.302977 4.110726 33 H 3.292275 3.891147 7.444420 2.589355 2.073134 34 H 3.408388 2.301765 6.355287 3.353323 2.059409 35 H 4.377548 4.973270 6.953532 2.516182 5.183564 36 H 4.786382 3.942320 5.459472 3.088769 5.175385 37 H 3.819861 4.631928 7.073286 3.839013 5.939216 38 H 5.213675 4.605513 6.405973 0.977034 2.440561 39 H 6.462998 4.493011 4.499415 2.319491 3.869518 40 H 6.929776 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470592 42 H 5.868736 3.415432 6.113241 4.877755 2.132966 43 H 2.449010 6.808226 11.101779 6.192168 6.687867 44 H 8.019496 6.365051 7.119605 4.617956 3.129902 45 H 4.442810 8.692036 12.671437 7.061764 7.970926 46 H 4.898034 7.424183 10.143889 3.962499 5.976677 47 H 6.786612 10.847468 14.530951 8.518967 9.634329 48 H 7.114954 9.884687 12.409019 6.215298 8.084452 6 7 8 9 10 6 N 0.000000 7 N 5.070903 0.000000 8 N 6.939611 2.255696 0.000000 9 N 7.609533 10.634247 12.619136 0.000000 10 C 3.223549 2.977719 4.496188 10.363222 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558385 2.426513 3.608685 10.387101 1.547111 13 C 4.667685 3.429263 4.403602 11.811606 1.535048 14 C 3.024193 5.381472 7.022434 10.093710 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517530 4.309031 4.669804 12.910733 2.578574 17 C 5.497028 3.725156 4.736832 12.209906 2.547212 18 C 1.376750 5.972373 7.734900 6.866381 4.435156 19 C 6.848782 5.234993 5.222385 14.210223 3.868332 20 C 6.832542 4.752537 5.280442 13.565735 3.843193 21 C 6.033058 2.198800 1.322379 12.217583 3.600858 22 C 2.313937 6.467526 7.934237 7.778901 4.814401 23 C 7.394417 5.396468 5.486753 14.486444 4.333887 24 C 2.451910 6.674423 8.569326 5.396371 5.539183 25 C 6.379867 1.324081 1.352869 11.665244 4.125836 26 C 3.741734 7.859441 9.644507 4.833329 6.831509 27 C 2.825746 6.459692 8.534819 4.836368 5.589058 28 C 4.875512 8.708219 10.559759 3.510786 7.926304 29 C 4.210825 7.463983 9.553103 3.513664 6.879899 30 C 5.069505 8.536789 10.523244 2.592375 7.953556 31 C 6.464841 9.663492 11.654134 1.162900 9.269885 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931738 2.727349 4.165239 9.403431 2.158223 34 H 4.035027 3.302301 3.920739 11.067066 2.193609 35 H 2.790006 5.280795 7.162725 9.304269 2.824952 36 H 4.061026 5.508385 6.979658 11.054962 2.766180 37 H 3.260367 6.386675 7.983231 10.143534 3.501704 38 H 3.771064 1.927692 4.060082 9.676654 1.934087 39 H 5.267571 3.577579 4.978972 11.507546 2.704053 40 H 7.580473 6.066834 5.770928 15.048754 4.731673 41 H 7.575997 5.333839 5.874453 13.979524 4.713006 42 H 6.384539 3.228064 2.150396 12.828778 4.008292 43 H 3.357448 7.326757 8.676283 7.751874 5.834319 44 H 7.085307 2.103133 2.148642 11.821490 4.961084 45 H 4.105508 8.282524 9.911884 5.634794 7.129409 46 H 2.441784 5.708260 7.866279 5.657898 4.799450 47 H 5.843154 9.662296 11.438456 3.490120 8.908820 48 H 4.840440 7.591833 9.740634 3.495447 7.202458 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487819 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430589 5.906456 4.277753 2.220352 19 C 4.441622 4.406377 2.451469 4.858861 5.824877 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093524 2.798980 5.190299 6.527000 24 C 4.937444 5.543373 7.039904 5.328388 3.582639 25 C 5.643583 3.476210 4.234974 6.569861 6.144496 26 C 6.169194 6.689519 8.337946 6.600714 4.730885 27 C 5.212648 5.777976 7.045877 5.373701 4.116128 28 C 7.358903 7.810966 9.438495 7.674805 5.977201 29 C 6.574465 7.043215 8.314338 6.644276 5.501768 30 C 7.539533 7.971570 9.434571 7.699986 6.305959 31 C 8.913910 9.291634 10.732736 9.006058 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831465 4.235993 3.112286 35 H 2.163328 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154344 5.089974 3.427464 5.639892 6.465344 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923202 6.399906 5.613215 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035333 7.285574 6.982858 45 H 6.358059 6.877025 8.610101 6.906332 4.863031 46 H 4.554668 5.167818 6.194162 4.614001 3.703125 47 H 8.300481 8.719289 10.425324 8.649498 6.876042 48 H 7.036413 7.468406 8.560269 6.974951 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749319 4.310696 6.805442 4.513112 4.996268 22 C 6.654343 7.295806 1.373546 8.005632 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797607 1.470274 9.262298 9.166514 25 C 4.891068 4.357388 7.234406 5.566051 5.089740 26 C 9.125711 9.157977 2.511752 10.491469 10.523048 27 C 8.103116 7.571865 2.480184 9.406864 8.945050 28 C 10.318575 10.149673 3.780782 11.677296 11.528209 29 C 9.422738 8.738921 3.760231 10.709524 10.101958 30 C 10.458639 9.968726 4.274034 11.783285 11.343955 31 C 11.803154 11.185470 5.703488 13.113487 12.551173 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138073 4.493651 3.601884 5.471380 5.750681 34 H 2.892991 4.130119 4.760258 4.172761 5.125795 35 H 4.573130 3.844172 4.086318 5.594150 4.999562 36 H 3.385464 2.992914 5.344236 4.165924 3.840262 37 H 4.555325 4.623510 4.298515 5.515393 5.570462 38 H 4.028243 2.921368 4.919088 5.086811 4.241244 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673530 4.796428 7.078575 4.364082 5.360504 43 H 7.572298 8.335509 2.219037 8.912429 9.585645 44 H 5.780117 4.911281 7.940746 6.351339 5.550898 45 H 9.253188 9.552985 2.745352 10.620592 10.891501 46 H 7.335039 6.607428 2.664310 8.594653 7.969987 47 H 11.252826 11.181906 4.657736 12.619991 12.558920 48 H 9.759415 8.818154 4.628111 10.992003 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786012 2.540563 9.801303 0.000000 25 C 2.087619 7.659421 5.630178 7.912483 0.000000 26 C 8.847622 3.033577 11.104910 1.402817 9.047180 27 C 7.918436 3.774905 9.755223 1.402566 7.686475 28 C 9.873886 4.416549 12.207278 2.425100 9.858121 29 C 9.047745 4.958018 10.988542 2.425083 8.621162 30 C 9.970235 5.223012 12.161125 2.803999 9.669412 31 C 11.190912 6.628980 13.430966 4.233473 10.738268 32 H 4.946820 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818871 6.134439 4.615524 3.868703 34 H 2.649754 4.587632 5.116978 6.016638 4.136121 35 H 6.394347 4.860309 5.746447 4.886341 6.514141 36 H 6.149231 5.780915 4.332973 6.391115 6.576132 37 H 7.005728 4.634503 5.942484 5.357875 7.589636 38 H 3.681413 5.662938 5.141186 5.599648 3.149105 39 H 4.699353 7.278292 3.375277 7.419476 4.306503 40 H 5.019334 8.504633 2.161953 9.976475 6.308737 41 H 5.786036 9.433602 2.144037 9.841826 5.563821 42 H 1.081225 6.933369 5.151054 8.175991 3.147224 43 H 7.604790 1.080540 9.817460 2.949981 8.465623 44 H 3.132855 8.480299 6.223482 8.477130 1.081300 45 H 9.022547 2.738776 11.351466 2.164044 9.449633 46 H 7.295128 4.034304 8.845748 2.145321 6.955618 47 H 10.738641 5.079315 13.199936 3.408909 10.783022 48 H 9.356978 5.899336 11.139330 3.408914 8.699836 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711243 4.899731 6.804191 6.136589 6.993258 34 H 7.054654 6.459485 8.268207 7.765144 8.588248 35 H 6.218221 4.678500 7.157650 5.863367 7.011509 36 H 7.681726 6.358344 8.739055 7.596720 8.708125 37 H 6.509746 5.556608 7.608114 6.806786 7.743841 38 H 6.931566 5.233677 7.778660 6.306020 7.511934 39 H 8.809203 7.014400 9.693009 8.088989 9.378342 40 H 11.146725 10.229907 12.381617 11.560003 12.577642 41 H 11.223118 9.490942 12.155842 10.570244 11.864579 42 H 9.169153 8.471487 10.276748 9.657536 10.504951 43 H 2.928296 4.320990 4.264207 5.322742 5.305432 44 H 9.610201 8.099979 10.308273 8.911063 9.992317 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308627 3.266092 0.000000 34 H 9.947889 2.613180 1.780647 0.000000 35 H 8.253536 3.059570 4.236407 4.734748 0.000000 36 H 9.986895 2.501909 4.709841 4.536120 1.776806 37 H 9.053695 2.480242 4.848698 4.879250 1.774771 38 H 8.676353 4.034271 2.581471 3.457316 3.469739 39 H 10.526383 4.294650 4.527795 4.586461 3.524159 40 H 13.934617 4.494935 6.149070 4.652553 6.469011 41 H 13.009058 5.783253 6.605272 6.127334 5.557051 42 H 11.772422 4.907616 3.594989 2.551402 6.828958 43 H 6.640985 5.149686 4.662029 5.370421 5.916745 44 H 10.962710 6.969927 4.761706 5.188189 7.111025 45 H 4.582913 6.844985 5.921249 7.079240 6.683511 46 H 4.601502 5.562984 4.407004 5.949206 3.821463 47 H 2.673087 8.957343 7.696101 9.110812 8.177085 48 H 2.675442 8.042478 6.624607 8.287330 6.081251 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128246 4.679206 2.436522 0.000000 40 H 4.977238 6.168502 6.063166 4.950504 0.000000 41 H 4.501198 6.270267 4.793163 2.503316 4.298257 42 H 6.415367 7.181847 4.510657 5.360608 4.650399 43 H 6.817138 5.595815 6.657954 8.339778 9.342865 44 H 7.260024 8.336292 3.674930 4.696778 7.128560 45 H 7.993382 6.720348 7.462428 9.316089 11.186730 46 H 5.525623 4.944581 4.318931 5.993791 9.470383 47 H 9.725524 8.521642 8.810708 10.751659 13.286370 48 H 7.841968 7.221282 6.389074 8.062061 11.900628 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478928 7.598377 0.000000 44 H 5.837697 4.163681 9.288347 0.000000 45 H 11.662568 9.220970 2.269546 10.095513 0.000000 46 H 8.469989 7.912921 4.787384 7.344826 4.295206 47 H 13.207958 11.094200 4.716704 11.239958 2.456075 48 H 10.513076 10.057269 6.343992 8.869020 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382124835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2624. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2624. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2405 726. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000211 -0.000000894 -0.000000587 2 9 0.000000093 -0.000000828 -0.000000267 3 9 -0.000000060 0.000000150 -0.000000188 4 8 -0.000000028 0.000000387 0.000000162 5 7 -0.000000285 -0.000000403 0.000001130 6 7 0.000000160 0.000000020 -0.000000474 7 7 0.000000050 0.000000052 0.000000900 8 7 -0.000000067 -0.000000692 0.000001623 9 7 -0.000000161 0.000001014 0.000000181 10 6 -0.000000092 -0.000000060 -0.000000040 11 6 -0.000000001 -0.000000144 -0.000000585 12 6 0.000000001 -0.000000523 0.000000343 13 6 -0.000000079 0.000000010 -0.000000045 14 6 0.000000076 0.000000300 -0.000000879 15 6 0.000000059 -0.000000329 -0.000000433 16 6 0.000000123 -0.000000341 -0.000000288 17 6 0.000000056 0.000000465 0.000000173 18 6 0.000000040 -0.000000280 -0.000000350 19 6 0.000000111 -0.000000349 -0.000000142 20 6 0.000000001 0.000000547 -0.000000055 21 6 -0.000000167 -0.000000476 0.000001025 22 6 0.000000106 -0.000000771 -0.000000503 23 6 -0.000000001 0.000000104 -0.000000090 24 6 0.000000056 0.000000004 -0.000000258 25 6 -0.000000389 0.000000157 0.000001555 26 6 0.000000006 -0.000000212 -0.000000304 27 6 -0.000000073 0.000000469 -0.000000100 28 6 -0.000000004 0.000000009 -0.000000051 29 6 -0.000000181 0.000000754 -0.000000100 30 6 -0.000000122 0.000000513 -0.000000026 31 6 0.000000269 0.000000937 -0.000000096 32 1 0.000000138 -0.000000461 -0.000000655 33 1 0.000000033 -0.000000420 0.000000428 34 1 0.000000035 -0.000000799 0.000000235 35 1 0.000000058 0.000000618 -0.000000739 36 1 0.000000111 0.000000418 -0.000000893 37 1 0.000000159 0.000000198 -0.000001235 38 1 -0.000000107 0.000000474 0.000000511 39 1 -0.000000094 0.000000789 0.000000120 40 1 0.000000083 -0.000000667 -0.000000322 41 1 -0.000000098 0.000000885 0.000000034 42 1 0.000000003 -0.000001002 0.000000879 43 1 0.000000133 -0.000001029 -0.000000590 44 1 -0.000000239 0.000000269 0.000001754 45 1 0.000000111 -0.000000555 -0.000000481 46 1 -0.000000047 0.000000646 -0.000000099 47 1 0.000000093 -0.000000086 -0.000000249 48 1 -0.000000083 0.000001136 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001754 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000054 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 72 DE= -5.91D-11 DEPred=-2.67D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00085 0.00242 0.00311 0.00361 0.00531 Eigenvalues --- 0.00629 0.00962 0.01312 0.01481 0.01520 Eigenvalues --- 0.01798 0.01929 0.02013 0.02053 0.02063 Eigenvalues --- 0.02126 0.02133 0.02163 0.02166 0.02176 Eigenvalues --- 0.02192 0.02201 0.02205 0.02231 0.02244 Eigenvalues --- 0.02253 0.02265 0.02277 0.02291 0.02464 Eigenvalues --- 0.02506 0.02563 0.02877 0.03135 0.03896 Eigenvalues --- 0.04893 0.04915 0.05497 0.05614 0.05671 Eigenvalues --- 0.05726 0.05833 0.06228 0.06445 0.06523 Eigenvalues --- 0.06938 0.08238 0.08302 0.09329 0.12508 Eigenvalues --- 0.14520 0.15094 0.15332 0.15974 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16010 Eigenvalues --- 0.16041 0.16078 0.16226 0.16778 0.17730 Eigenvalues --- 0.17899 0.18814 0.19820 0.22026 0.22190 Eigenvalues --- 0.22728 0.22984 0.23291 0.24058 0.24133 Eigenvalues --- 0.24510 0.24633 0.24805 0.24961 0.25051 Eigenvalues --- 0.25145 0.25778 0.25837 0.26456 0.27265 Eigenvalues --- 0.27401 0.28332 0.29065 0.29876 0.31047 Eigenvalues --- 0.32296 0.32944 0.33898 0.34456 0.34482 Eigenvalues --- 0.34529 0.34557 0.34832 0.34947 0.35227 Eigenvalues --- 0.35396 0.35421 0.35481 0.35521 0.35590 Eigenvalues --- 0.35639 0.35668 0.35934 0.35937 0.36062 Eigenvalues --- 0.36351 0.41456 0.42131 0.42425 0.42531 Eigenvalues --- 0.43030 0.44451 0.44997 0.45572 0.46382 Eigenvalues --- 0.46636 0.46973 0.47439 0.47630 0.47636 Eigenvalues --- 0.48408 0.49322 0.49945 0.50905 0.52622 Eigenvalues --- 0.53237 0.54053 0.55763 0.56804 0.61108 Eigenvalues --- 0.63602 0.66436 1.26682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.19171024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53474 0.46526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 0.00000 2.55861 R4 2.53061 0.00000 -0.00000 0.00000 -0.00000 2.53061 R5 2.65251 0.00000 -0.00000 0.00000 -0.00000 2.65251 R6 1.84633 0.00000 -0.00000 0.00000 -0.00000 1.84633 R7 2.55272 0.00000 -0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 -0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 0.00000 2.53874 R10 2.45141 0.00000 -0.00000 0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 0.00000 2.60168 R12 2.50215 0.00000 -0.00000 0.00000 0.00000 2.50215 R13 2.49893 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3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00266 0.00000 0.00000 -0.00000 0.00000 -0.00265 D99 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 -0.00000 -0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 -0.00000 -0.00000 -0.00000 0.01444 D103 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 -0.00000 -0.00000 -0.00000 -3.12796 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 -0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 -0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 -0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 -0.00000 0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 -0.00000 0.00000 -0.00336 D121 0.00190 0.00000 -0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 -0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.407208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735711 2.573460 2 9 0 -3.567714 -1.080804 1.756220 3 9 0 -7.015165 -1.102654 -1.407335 4 8 0 -0.869542 0.254841 -1.276628 5 7 0 -2.101416 2.039941 0.701061 6 7 0 1.542117 -1.029967 0.243576 7 7 0 -1.792111 2.733227 -0.416284 8 7 0 -3.458192 3.759790 0.705547 9 7 0 8.625540 0.996961 -1.659497 10 6 0 -1.554068 -0.222826 -0.148142 11 6 0 -0.890934 -1.577606 0.259573 12 6 0 -1.412765 0.801642 1.002533 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803684 -2.531190 -0.935100 15 6 0 0.471257 -1.400487 0.875062 16 6 0 -3.968250 -0.876544 0.479094 17 6 0 -3.517114 -0.278009 -1.770392 18 6 0 2.642941 -0.980767 1.068927 19 6 0 -5.306171 -1.098202 0.197457 20 6 0 -4.851311 -0.488157 -2.104649 21 6 0 -3.097138 2.664156 1.352008 22 6 0 2.394492 -1.330952 2.373638 23 6 0 -5.726274 -0.895028 -1.109087 24 6 0 3.935804 -0.567074 0.504064 25 6 0 -2.635856 3.752550 -0.368681 26 6 0 5.120704 -0.612691 1.253615 27 6 0 3.993201 -0.111792 -0.821310 28 6 0 6.326432 -0.211311 0.702664 29 6 0 5.194625 0.291263 -1.382640 30 6 0 6.371503 0.245297 -0.622807 31 6 0 7.614129 0.659702 -1.195125 32 1 0 -1.539167 -2.019391 1.023182 33 1 0 -0.350885 1.020551 1.141933 34 1 0 -1.825746 0.413257 1.933567 35 1 0 -0.142108 -2.116921 -1.697053 36 1 0 -1.792071 -2.691353 -1.373493 37 1 0 -0.407290 -3.498344 -0.614851 38 1 0 -1.043318 1.214377 -1.337374 39 1 0 -2.808360 0.031749 -2.530126 40 1 0 -5.993343 -1.417636 0.971681 41 1 0 -5.213280 -0.341959 -3.116036 42 1 0 -3.514937 2.294112 2.278052 43 1 0 3.077212 -1.367808 3.210359 44 1 0 -2.648519 4.514073 -1.136231 45 1 0 5.108003 -0.972510 2.277382 46 1 0 3.076947 -0.079025 -1.400292 47 1 0 7.237929 -0.251445 1.289564 48 1 0 5.229520 0.643764 -2.408129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741262 4.679046 0.000000 4 O 4.623870 4.273435 6.295122 0.000000 5 N 5.083528 3.605889 6.202110 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126956 4.786331 7 N 5.943733 4.734909 6.555643 2.780957 1.350842 8 N 7.164151 4.954518 6.384331 4.786940 2.190603 9 N 9.356669 12.831978 15.783017 9.531732 11.033025 10 C 3.868395 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364775 2.391283 3.840160 12 C 3.680463 2.958961 6.389107 2.405963 1.448624 13 C 5.015973 2.373148 4.138111 2.419064 2.917139 14 C 3.915308 4.121490 6.391104 2.807659 5.025572 15 C 1.752095 4.146314 7.832276 3.027808 4.299473 16 C 5.225327 1.353957 3.590743 3.736922 3.469903 17 C 6.255216 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249369 9.971246 4.400670 5.636393 19 C 6.528649 2.335011 2.344363 4.866963 4.513536 20 C 7.397160 4.111588 2.355019 4.134266 4.671746 21 C 5.965241 3.795991 6.095389 4.204368 1.343442 22 C 1.713746 5.999307 10.143447 5.147145 5.862903 23 C 7.489789 3.592197 1.339141 4.993808 5.003027 24 C 3.981609 7.624604 11.129421 5.190160 6.579009 25 C 7.083935 5.361424 6.620435 4.022214 2.088780 26 C 4.709848 8.715523 12.433826 6.560319 7.713676 27 C 4.973598 8.046743 11.068394 4.897754 6.640175 28 C 6.084225 9.987999 13.536794 7.477763 8.723346 29 C 6.292201 9.408166 12.289125 6.065203 7.786649 30 C 6.770533 10.305646 13.477215 7.270509 8.761492 31 C 8.196129 11.695016 14.736593 8.493717 9.994619 32 H 2.772039 2.352295 6.060888 3.302977 4.110725 33 H 3.292269 3.891147 7.444420 2.589354 2.073134 34 H 3.408381 2.301765 6.355288 3.353323 2.059409 35 H 4.377551 4.973269 6.953530 2.516182 5.183565 36 H 4.786384 3.942319 5.459471 3.088770 5.175385 37 H 3.819866 4.631928 7.073286 3.839013 5.939216 38 H 5.213671 4.605513 6.405972 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319492 3.869519 40 H 6.929775 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754751 5.470592 42 H 5.868729 3.415428 6.113239 4.877755 2.132966 43 H 2.449010 6.808225 11.101778 6.192166 6.687864 44 H 8.019491 6.365048 7.119600 4.617957 3.129902 45 H 4.442810 8.692031 12.671436 7.061758 7.970909 46 H 4.898034 7.424194 10.143894 3.962516 5.976718 47 H 6.786612 10.847466 14.530950 8.518964 9.634322 48 H 7.114955 9.884698 12.409024 6.215312 8.084491 6 7 8 9 10 6 N 0.000000 7 N 5.070910 0.000000 8 N 6.939617 2.255696 0.000000 9 N 7.609534 10.634268 12.619162 0.000000 10 C 3.223551 2.977720 4.496188 10.363228 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558390 2.426513 3.608685 10.387114 1.547112 13 C 4.667687 3.429262 4.403600 11.811611 1.535048 14 C 3.024191 5.381472 7.022433 10.093705 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517532 4.309029 4.669800 12.910737 2.578574 17 C 5.497029 3.725155 4.736830 12.209910 2.547212 18 C 1.376750 5.972377 7.734905 6.866382 4.435157 19 C 6.848783 5.234991 5.222381 14.210227 3.868332 20 C 6.832543 4.752536 5.280439 13.565738 3.843193 21 C 6.033063 2.198800 1.322379 12.217605 3.600858 22 C 2.313936 6.467524 7.934236 7.778902 4.814400 23 C 7.394418 5.396466 5.486749 14.486447 4.333887 24 C 2.451910 6.674432 8.569336 5.396371 5.539186 25 C 6.379874 1.324081 1.352869 11.665270 4.125836 26 C 3.741735 7.859436 9.644502 4.833329 6.831508 27 C 2.825745 6.459722 8.534852 4.836369 5.589067 28 C 4.875513 8.708220 10.559760 3.510786 7.926304 29 C 4.210824 7.464015 9.553138 3.513664 6.879908 30 C 5.069505 8.536805 10.523264 2.592375 7.953560 31 C 6.464841 9.663512 11.654158 1.162900 9.269890 32 H 3.328823 4.972265 6.097743 10.936929 2.144730 33 H 2.931745 2.727349 4.165240 9.403444 2.158223 34 H 4.035030 3.302301 3.920739 11.067077 2.193609 35 H 2.790004 5.280797 7.162725 9.304264 2.824952 36 H 4.061025 5.508385 6.979656 11.054957 2.766180 37 H 3.260363 6.386676 7.983230 10.143524 3.501704 38 H 3.771068 1.927694 4.060083 9.676665 1.934087 39 H 5.267572 3.577579 4.978971 11.507549 2.704053 40 H 7.580474 6.066832 5.770923 15.048758 4.731673 41 H 7.575998 5.333838 5.874451 13.979527 4.713006 42 H 6.384543 3.228064 2.150396 12.828798 4.008291 43 H 3.357448 7.326755 8.676281 7.751876 5.834318 44 H 7.085314 2.103133 2.148642 11.821518 4.961084 45 H 4.105510 8.282506 9.911863 5.634794 7.129403 46 H 2.441781 5.708307 7.866328 5.657898 4.799465 47 H 5.843155 9.662288 11.438448 3.490121 8.908818 48 H 4.840439 7.591878 9.740685 3.495448 7.202471 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487820 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430592 5.906457 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858860 5.824877 20 C 4.739307 4.810588 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429755 22 C 3.914605 4.574177 6.191599 4.755697 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543379 7.039906 5.328386 3.582639 25 C 5.643583 3.476210 4.234972 6.569861 6.144497 26 C 6.169195 6.689514 8.337945 6.600719 4.730886 27 C 5.212647 5.777995 7.045884 5.373690 4.116127 28 C 7.358904 7.810965 9.438495 7.674807 5.977202 29 C 6.574463 7.043234 8.314345 6.644265 5.501768 30 C 7.539533 7.971580 9.434574 7.699982 6.305959 31 C 8.913910 9.291645 10.732740 9.006053 7.716909 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235992 3.112286 35 H 2.163328 4.173769 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154344 5.089974 3.427464 5.639891 6.465344 41 H 5.621765 5.719646 3.427543 5.384585 7.025903 42 H 5.094100 2.876376 3.923200 6.399904 5.613215 43 H 4.949478 5.453522 7.193321 5.796520 3.499383 44 H 6.491990 4.459096 5.035331 7.285575 6.982859 45 H 6.358061 6.877011 8.610097 6.906343 4.863033 46 H 4.554666 5.167849 6.194173 4.613981 3.703123 47 H 8.300482 8.719283 10.425322 8.649504 6.876043 48 H 7.036411 7.468433 8.560279 6.974934 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819229 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749316 4.310695 6.805446 4.513109 4.996266 22 C 6.654342 7.295805 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797609 1.470274 9.262300 9.166515 25 C 4.891064 4.357386 7.234411 5.566048 5.089737 26 C 9.125710 9.157976 2.511752 10.491468 10.523047 27 C 8.103122 7.571870 2.480184 9.406869 8.945054 28 C 10.318575 10.149673 3.780783 11.677297 11.528209 29 C 9.422744 8.738926 3.760231 10.709530 10.101962 30 C 10.458642 9.968729 4.274034 11.783288 11.343957 31 C 11.803159 11.185473 5.703488 13.113491 12.551176 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138074 4.493651 3.601888 5.471380 5.750681 34 H 2.892992 4.130120 4.760259 4.172762 5.125796 35 H 4.573129 3.844170 4.086318 5.594149 4.999560 36 H 3.385463 2.992913 5.344236 4.165922 3.840261 37 H 4.555325 4.623509 4.298513 5.515393 5.570462 38 H 4.028242 2.921367 4.919090 5.086810 4.241243 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673527 4.796426 7.078578 4.364079 5.360502 43 H 7.572297 8.335507 2.219037 8.912428 9.585644 44 H 5.780114 4.911279 7.940751 6.351335 5.550895 45 H 9.253184 9.552982 2.745353 10.620589 10.891499 46 H 7.335048 6.607436 2.664310 8.594661 7.969993 47 H 11.252824 11.181905 4.657736 12.619990 12.558919 48 H 9.759424 8.818162 4.628111 10.992010 10.148719 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063313 8.846821 0.000000 24 C 7.786021 2.540563 9.801304 0.000000 25 C 2.087619 7.659420 5.630175 7.912493 0.000000 26 C 8.847617 3.033576 11.104909 1.402817 9.047176 27 C 7.918465 3.774906 9.755227 1.402567 7.686508 28 C 9.873886 4.416549 12.207278 2.425100 9.858123 29 C 9.047776 4.958020 10.988547 2.425083 8.621198 30 C 9.970252 5.223013 12.161127 2.804000 9.669433 31 C 11.190932 6.628981 13.430970 4.233473 10.738292 32 H 4.946818 4.215609 4.831421 5.688060 6.037823 33 H 3.207409 3.818869 6.134439 4.615531 3.868704 34 H 2.649753 4.587629 5.116979 6.016642 4.136121 35 H 6.394346 4.860310 5.746446 4.886339 6.514142 36 H 6.149229 5.780916 4.332972 6.391114 6.576131 37 H 7.005727 4.634505 5.942484 5.357871 7.589636 38 H 3.681414 5.662936 5.141185 5.599653 3.149106 39 H 4.699353 7.278291 3.375277 7.419477 4.306503 40 H 5.019330 8.504632 2.161953 9.976476 6.308733 41 H 5.786035 9.433601 2.144037 9.841827 5.563819 42 H 1.081225 6.933367 5.151052 8.175999 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465621 44 H 3.132855 8.480298 6.223479 8.477141 1.081300 45 H 9.022527 2.738775 11.351465 2.164044 9.449614 46 H 7.295171 4.034305 8.845754 2.145321 6.955668 47 H 10.738633 5.079315 13.199935 3.408909 10.783014 48 H 9.357021 5.899338 11.139336 3.408915 8.699888 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135811 8.077100 7.514723 8.391472 33 H 5.711238 4.899755 6.804190 6.136612 6.993270 34 H 7.054649 6.459502 8.268205 7.765161 8.588256 35 H 6.218226 4.678487 7.157653 5.863355 7.011505 36 H 7.681731 6.358333 8.739057 7.596710 8.708121 37 H 6.509752 5.556588 7.608117 6.806767 7.743833 38 H 6.931563 5.233695 7.778660 6.306039 7.511943 39 H 8.809202 7.014405 9.693009 8.088995 9.378344 40 H 11.146724 10.229912 12.381617 11.560008 12.577645 41 H 11.223118 9.490945 12.155842 10.570247 11.864580 42 H 9.169147 8.471514 10.276747 9.657564 10.504966 43 H 2.928295 4.320992 4.264207 5.322744 5.305434 44 H 9.610197 8.100015 10.308275 8.911102 9.992339 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308640 3.266092 0.000000 34 H 9.947898 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236408 4.734748 0.000000 36 H 9.986890 2.501908 4.709842 4.536120 1.776806 37 H 9.053686 2.480242 4.848698 4.879249 1.774771 38 H 8.676364 4.034271 2.581471 3.457317 3.469739 39 H 10.526387 4.294650 4.527795 4.586462 3.524158 40 H 13.934621 4.494935 6.149071 4.652554 6.469010 41 H 13.009060 5.783253 6.605272 6.127335 5.557049 42 H 11.772441 4.907613 3.594990 2.551401 6.828956 43 H 6.640987 5.149685 4.662027 5.370418 5.916746 44 H 10.962736 6.969926 4.761706 5.188189 7.111026 45 H 4.582913 6.844988 5.921233 7.079226 6.683523 46 H 4.601503 5.562982 4.407041 5.949232 3.821440 47 H 2.673088 8.957344 7.696094 9.110805 8.177092 48 H 2.675443 8.042476 6.624638 8.287354 6.081233 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679206 2.436522 0.000000 40 H 4.977236 6.168502 6.063165 4.950504 0.000000 41 H 4.501198 6.270266 4.793162 2.503316 4.298257 42 H 6.415364 7.181845 4.510657 5.360608 4.650395 43 H 6.817139 5.595817 6.657952 8.339777 9.342865 44 H 7.260024 8.336292 3.674932 4.696778 7.128556 45 H 7.993393 6.720365 7.462419 9.316087 11.186728 46 H 5.525605 4.944550 4.318962 5.993799 9.470391 47 H 9.725530 8.521651 8.810703 10.751658 13.286369 48 H 7.841952 7.221255 6.389101 8.062069 11.900636 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598373 0.000000 44 H 5.837694 4.163681 9.288346 0.000000 45 H 11.662566 9.220950 2.269542 10.095493 0.000000 46 H 8.469993 7.912960 4.787387 7.344878 4.295206 47 H 13.207957 11.094192 4.716703 11.239951 2.456075 48 H 10.513080 10.057309 6.343995 8.869076 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380191989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 298. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1018. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1476 494. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000103 -0.000000915 -0.000000677 2 9 0.000000111 -0.000000826 -0.000000250 3 9 0.000000043 0.000000168 -0.000000152 4 8 -0.000000078 0.000000449 0.000000121 5 7 -0.000000077 -0.000000342 0.000000745 6 7 0.000000025 -0.000000045 -0.000000349 7 7 -0.000000205 0.000000080 0.000001135 8 7 -0.000000250 -0.000000310 0.000001502 9 7 -0.000000077 0.000001047 0.000000143 10 6 0.000000073 -0.000000021 0.000000062 11 6 0.000000119 -0.000000127 -0.000000489 12 6 -0.000000017 -0.000000397 0.000000365 13 6 0.000000046 0.000000036 -0.000000098 14 6 0.000000127 0.000000295 -0.000000895 15 6 0.000000108 -0.000000299 -0.000000491 16 6 -0.000000005 -0.000000421 -0.000000083 17 6 -0.000000091 0.000000479 -0.000000034 18 6 0.000000061 -0.000000244 -0.000000469 19 6 0.000000024 -0.000000337 -0.000000247 20 6 -0.000000089 0.000000505 0.000000040 21 6 -0.000000018 -0.000000774 0.000001165 22 6 0.000000168 -0.000000759 -0.000000500 23 6 0.000000038 0.000000136 -0.000000196 24 6 0.000000059 0.000000015 -0.000000300 25 6 -0.000000092 -0.000000114 0.000001455 26 6 0.000000058 -0.000000206 -0.000000362 27 6 -0.000000027 0.000000495 -0.000000094 28 6 0.000000022 0.000000056 -0.000000234 29 6 -0.000000031 0.000000767 0.000000023 30 6 -0.000000025 0.000000557 -0.000000076 31 6 -0.000000157 0.000000792 0.000000099 32 1 0.000000115 -0.000000467 -0.000000661 33 1 -0.000000060 -0.000000448 0.000000425 34 1 0.000000026 -0.000000824 0.000000244 35 1 0.000000039 0.000000609 -0.000000725 36 1 0.000000080 0.000000414 -0.000000907 37 1 0.000000145 0.000000209 -0.000001240 38 1 -0.000000077 0.000000423 0.000000513 39 1 -0.000000068 0.000000781 0.000000145 40 1 0.000000099 -0.000000663 -0.000000313 41 1 -0.000000066 0.000000879 0.000000082 42 1 -0.000000100 -0.000001025 0.000001034 43 1 0.000000174 -0.000001027 -0.000000543 44 1 -0.000000273 0.000000294 0.000001769 45 1 0.000000110 -0.000000605 -0.000000476 46 1 -0.000000030 0.000000678 -0.000000070 47 1 0.000000045 -0.000000126 -0.000000280 48 1 -0.000000107 0.000001156 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001769 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000026 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 73 DE= 6.23D-11 DEPred=-1.41D-11 R=-4.43D+00 Trust test=-4.43D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00102 0.00274 0.00298 0.00371 0.00528 Eigenvalues --- 0.00568 0.00960 0.01281 0.01479 0.01508 Eigenvalues --- 0.01800 0.01926 0.02004 0.02051 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02167 0.02175 Eigenvalues --- 0.02191 0.02202 0.02207 0.02230 0.02242 Eigenvalues --- 0.02248 0.02264 0.02272 0.02289 0.02465 Eigenvalues --- 0.02506 0.02563 0.02873 0.03141 0.03889 Eigenvalues --- 0.04874 0.04915 0.05486 0.05608 0.05656 Eigenvalues --- 0.05706 0.05835 0.06240 0.06417 0.06521 Eigenvalues --- 0.06937 0.08223 0.08292 0.09323 0.12463 Eigenvalues --- 0.14481 0.15021 0.15373 0.15970 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16043 0.16072 0.16210 0.16745 0.17737 Eigenvalues --- 0.17891 0.18819 0.19997 0.22025 0.22184 Eigenvalues --- 0.22720 0.22994 0.23244 0.24008 0.24123 Eigenvalues --- 0.24496 0.24634 0.24788 0.24958 0.25052 Eigenvalues --- 0.25176 0.25775 0.25833 0.26457 0.27175 Eigenvalues --- 0.27371 0.28310 0.29075 0.29867 0.31020 Eigenvalues --- 0.32277 0.32949 0.33954 0.34445 0.34481 Eigenvalues --- 0.34498 0.34566 0.34830 0.34920 0.35223 Eigenvalues --- 0.35397 0.35420 0.35480 0.35521 0.35583 Eigenvalues --- 0.35623 0.35665 0.35933 0.35949 0.36071 Eigenvalues --- 0.36392 0.41327 0.42036 0.42361 0.42520 Eigenvalues --- 0.43028 0.44503 0.44919 0.45572 0.46372 Eigenvalues --- 0.46640 0.46788 0.47393 0.47591 0.47644 Eigenvalues --- 0.48381 0.49342 0.49935 0.50982 0.52360 Eigenvalues --- 0.53237 0.53936 0.55622 0.56793 0.61000 Eigenvalues --- 0.63501 0.66570 1.26477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.00437671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65479 0.34521 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 3.31098 -0.00000 -0.00000 0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 -0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 -0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 -0.00000 0.00000 -0.00000 2.73750 R9 2.53874 0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 -0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 0.00000 2.49893 R14 2.55655 0.00000 -0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 -0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 0.00000 2.89330 R20 2.84450 -0.00000 -0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 -0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 -0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R28 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 -0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 -0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 -0.00000 0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 0.00000 2.05079 R45 2.61914 -0.00000 -0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 -0.00000 0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 -0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 -0.00000 0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 -0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 -0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 -0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 -0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 -0.00000 0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 -0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 -0.00000 0.00000 -0.00000 1.93258 A12 1.91911 0.00000 -0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 -0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 -0.00000 0.00000 -0.00000 1.91853 A19 1.90357 0.00000 -0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 -0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 -0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 -0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 -0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 0.00000 2.02876 A30 1.92098 -0.00000 -0.00000 0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 -0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 -0.00000 0.00000 0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 -0.00000 0.00000 1.89727 A35 1.89204 0.00000 -0.00000 0.00000 0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 -0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 -0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 -0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 0.00000 2.13419 A43 2.05265 -0.00000 -0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 -0.00000 0.00000 -0.00000 0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 -0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 A49 2.11130 -0.00000 -0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 -0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 -0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 -0.00000 0.00000 -0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 0.00000 2.09297 A54 1.92886 -0.00000 -0.00000 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A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A79 2.10038 -0.00000 -0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 0.00000 0.00000 -0.00000 0.00000 2.08977 A82 2.09514 -0.00000 -0.00000 0.00000 0.00000 2.09514 A83 2.09827 -0.00000 -0.00000 0.00000 -0.00000 2.09827 A84 3.14051 0.00000 -0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D1 0.00646 -0.00000 -0.00000 -0.00000 -0.00000 0.00646 D2 3.12353 -0.00000 -0.00000 0.00000 0.00000 3.12353 D3 -0.00456 0.00000 -0.00000 0.00000 0.00000 -0.00456 D4 3.13224 0.00000 -0.00000 -0.00000 -0.00000 3.13224 D5 -2.78680 -0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 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 0.000005 0.000004 NO Predicted change in Energy=-2.377170D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735711 2.573461 2 9 0 -3.567714 -1.080803 1.756221 3 9 0 -7.015165 -1.102654 -1.407334 4 8 0 -0.869541 0.254839 -1.276629 5 7 0 -2.101415 2.039941 0.701059 6 7 0 1.542117 -1.029968 0.243576 7 7 0 -1.792109 2.733225 -0.416287 8 7 0 -3.458189 3.759791 0.705543 9 7 0 8.625538 0.996966 -1.659496 10 6 0 -1.554068 -0.222827 -0.148141 11 6 0 -0.890934 -1.577607 0.259574 12 6 0 -1.412765 0.801642 1.002532 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803685 -2.531192 -0.935097 15 6 0 0.471257 -1.400488 0.875063 16 6 0 -3.968250 -0.876544 0.479095 17 6 0 -3.517114 -0.278010 -1.770392 18 6 0 2.642941 -0.980767 1.068928 19 6 0 -5.306171 -1.098201 0.197458 20 6 0 -4.851311 -0.488159 -2.104648 21 6 0 -3.097136 2.664157 1.352005 22 6 0 2.394492 -1.330952 2.373639 23 6 0 -5.726274 -0.895028 -1.109086 24 6 0 3.935804 -0.567074 0.504065 25 6 0 -2.635853 3.752550 -0.368685 26 6 0 5.120705 -0.612698 1.253612 27 6 0 3.993198 -0.111783 -0.821307 28 6 0 6.326433 -0.211318 0.702661 29 6 0 5.194622 0.291273 -1.382637 30 6 0 6.371502 0.245299 -0.622806 31 6 0 7.614127 0.659706 -1.195125 32 1 0 -1.539168 -2.019391 1.023184 33 1 0 -0.350885 1.020550 1.141932 34 1 0 -1.825746 0.413258 1.933567 35 1 0 -0.142108 -2.116924 -1.697051 36 1 0 -1.792072 -2.691355 -1.373491 37 1 0 -0.407291 -3.498346 -0.614848 38 1 0 -1.043317 1.214374 -1.337375 39 1 0 -2.808359 0.031746 -2.530126 40 1 0 -5.993343 -1.417634 0.971682 41 1 0 -5.213280 -0.341961 -3.116036 42 1 0 -3.514936 2.294115 2.278050 43 1 0 3.077212 -1.367807 3.210360 44 1 0 -2.648515 4.514072 -1.136236 45 1 0 5.108006 -0.972526 2.277377 46 1 0 3.076944 -0.079010 -1.400287 47 1 0 7.237931 -0.251458 1.289559 48 1 0 5.229516 0.643781 -2.408124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623870 4.273435 6.295122 0.000000 5 N 5.083529 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126955 4.786330 7 N 5.943733 4.734910 6.555643 2.780957 1.350842 8 N 7.164152 4.954520 6.384332 4.786940 2.190603 9 N 9.356669 12.831977 15.783016 9.531730 11.033021 10 C 3.868396 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680464 2.958961 6.389107 2.405964 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917140 14 C 3.915308 4.121490 6.391105 2.807659 5.025572 15 C 1.752095 4.146314 7.832276 3.027808 4.299473 16 C 5.225328 1.353957 3.590743 3.736922 3.469903 17 C 6.255216 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249369 9.971246 4.400669 5.636392 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965242 3.795993 6.095389 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147145 5.862903 23 C 7.489789 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624604 11.129421 5.190159 6.579008 25 C 7.083936 5.361426 6.620436 4.022213 2.088780 26 C 4.709848 8.715524 12.433826 6.560319 7.713678 27 C 4.973598 8.046741 11.068393 4.897751 6.640168 28 C 6.084225 9.988000 13.536794 7.477763 8.723347 29 C 6.292201 9.408165 12.289123 6.065200 7.786642 30 C 6.770533 10.305645 13.477215 7.270508 8.761488 31 C 8.196129 11.695015 14.736592 8.493715 9.994615 32 H 2.772039 2.352295 6.060889 3.302977 4.110726 33 H 3.292270 3.891147 7.444420 2.589354 2.073134 34 H 3.408383 2.301765 6.355287 3.353323 2.059409 35 H 4.377550 4.973269 6.953531 2.516182 5.183565 36 H 4.786384 3.942318 5.459471 3.088770 5.175385 37 H 3.819865 4.631928 7.073286 3.839013 5.939216 38 H 5.213671 4.605513 6.405973 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319491 3.869518 40 H 6.929776 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754751 5.470592 42 H 5.868730 3.415429 6.113239 4.877755 2.132966 43 H 2.449010 6.808226 11.101778 6.192165 6.687864 44 H 8.019491 6.365049 7.119602 4.617956 3.129902 45 H 4.442810 8.692033 12.671436 7.061760 7.970915 46 H 4.898034 7.424191 10.143893 3.962511 5.976706 47 H 6.786612 10.847468 14.530950 8.518965 9.634326 48 H 7.114955 9.884695 12.409022 6.215308 8.084480 6 7 8 9 10 6 N 0.000000 7 N 5.070908 0.000000 8 N 6.939616 2.255696 0.000000 9 N 7.609534 10.634263 12.619156 0.000000 10 C 3.223551 2.977720 4.496188 10.363227 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387111 1.547111 13 C 4.667686 3.429263 4.403601 11.811610 1.535048 14 C 3.024191 5.381472 7.022433 10.093706 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556515 16 C 5.517531 4.309029 4.669801 12.910736 2.578574 17 C 5.497029 3.725156 4.736831 12.209909 2.547212 18 C 1.376750 5.972376 7.734903 6.866381 4.435157 19 C 6.848783 5.234992 5.222382 14.210226 3.868332 20 C 6.832543 4.752536 5.280440 13.565737 3.843193 21 C 6.033062 2.198800 1.322379 12.217600 3.600858 22 C 2.313936 6.467523 7.934235 7.778902 4.814400 23 C 7.394418 5.396467 5.486751 14.486446 4.333887 24 C 2.451910 6.674429 8.569334 5.396371 5.539185 25 C 6.379872 1.324081 1.352869 11.665264 4.125836 26 C 3.741735 7.859438 9.644505 4.833329 6.831508 27 C 2.825746 6.459713 8.534842 4.836369 5.589065 28 C 4.875513 8.708221 10.559761 3.510786 7.926304 29 C 4.210825 7.464006 9.553129 3.513664 6.879906 30 C 5.069505 8.536801 10.523260 2.592375 7.953559 31 C 6.464841 9.663507 11.654152 1.162900 9.269889 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931744 2.727349 4.165239 9.403442 2.158223 34 H 4.035030 3.302301 3.920739 11.067075 2.193609 35 H 2.790004 5.280796 7.162725 9.304265 2.824952 36 H 4.061025 5.508385 6.979657 11.054958 2.766180 37 H 3.260364 6.386676 7.983230 10.143526 3.501704 38 H 3.771067 1.927693 4.060082 9.676662 1.934087 39 H 5.267571 3.577579 4.978971 11.507548 2.704053 40 H 7.580474 6.066833 5.770924 15.048757 4.731673 41 H 7.575998 5.333838 5.874451 13.979526 4.713006 42 H 6.384543 3.228064 2.150396 12.828795 4.008292 43 H 3.357448 7.326754 8.676281 7.751875 5.834318 44 H 7.085312 2.103133 2.148642 11.821511 4.961084 45 H 4.105509 8.282512 9.911871 5.634794 7.129405 46 H 2.441782 5.708292 7.866313 5.657898 4.799461 47 H 5.843155 9.662291 11.438452 3.490120 8.908819 48 H 4.840440 7.591865 9.740670 3.495448 7.202467 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487820 17 C 3.564623 3.644591 1.396942 3.624534 4.915840 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858860 5.824877 20 C 4.739307 4.810588 2.442033 4.682426 6.167719 21 C 4.904416 2.535390 3.620228 6.122288 5.429755 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543378 7.039905 5.328386 3.582639 25 C 5.643583 3.476210 4.234972 6.569861 6.144496 26 C 6.169195 6.689516 8.337946 6.600717 4.730886 27 C 5.212647 5.777990 7.045882 5.373693 4.116127 28 C 7.358904 7.810966 9.438495 7.674806 5.977201 29 C 6.574464 7.043229 8.314343 6.644268 5.501768 30 C 7.539533 7.971578 9.434574 7.699983 6.305959 31 C 8.913910 9.291643 10.732739 9.006054 7.716909 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831465 4.235992 3.112286 35 H 2.163328 4.173769 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154344 5.089974 3.427464 5.639891 6.465345 41 H 5.621765 5.719646 3.427543 5.384585 7.025903 42 H 5.094100 2.876376 3.923201 6.399905 5.613215 43 H 4.949479 5.453522 7.193321 5.796520 3.499383 44 H 6.491989 4.459096 5.035332 7.285575 6.982858 45 H 6.358060 6.877016 8.610098 6.906339 4.863032 46 H 4.554667 5.167840 6.194169 4.613987 3.703124 47 H 8.300482 8.719286 10.425323 8.649501 6.876043 48 H 7.036411 7.468426 8.560276 6.974939 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749317 4.310695 6.805446 4.513110 4.996267 22 C 6.654342 7.295805 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797608 1.470274 9.262300 9.166515 25 C 4.891066 4.357387 7.234410 5.566049 5.089738 26 C 9.125711 9.157977 2.511752 10.491469 10.523048 27 C 8.103120 7.571868 2.480184 9.406868 8.945053 28 C 10.318576 10.149673 3.780782 11.677297 11.528208 29 C 9.422742 8.738924 3.760231 10.709528 10.101960 30 C 10.458642 9.968728 4.274034 11.783287 11.343956 31 C 11.803158 11.185472 5.703488 13.113490 12.551175 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138074 4.493651 3.601887 5.471380 5.750681 34 H 2.892992 4.130119 4.760259 4.172762 5.125795 35 H 4.573129 3.844170 4.086318 5.594149 4.999560 36 H 3.385463 2.992914 5.344236 4.165922 3.840262 37 H 4.555325 4.623510 4.298513 5.515393 5.570462 38 H 4.028242 2.921368 4.919089 5.086810 4.241244 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673528 4.796426 7.078578 4.364080 5.360502 43 H 7.572297 8.335507 2.219037 8.912428 9.585644 44 H 5.780115 4.911280 7.940749 6.351337 5.550896 45 H 9.253186 9.552983 2.745353 10.620590 10.891499 46 H 7.335046 6.607434 2.664310 8.594658 7.969991 47 H 11.252825 11.181905 4.657736 12.619990 12.558919 48 H 9.759422 8.818159 4.628111 10.992008 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063313 8.846822 0.000000 24 C 7.786019 2.540563 9.801304 0.000000 25 C 2.087619 7.659419 5.630176 7.912490 0.000000 26 C 8.847620 3.033576 11.104909 1.402817 9.047178 27 C 7.918457 3.774906 9.755226 1.402566 7.686498 28 C 9.873887 4.416549 12.207278 2.425100 9.858123 29 C 9.047768 4.958019 10.988545 2.425083 8.621188 30 C 9.970248 5.223012 12.161127 2.803999 9.669427 31 C 11.190927 6.628981 13.430969 4.233473 10.738286 32 H 4.946818 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818869 6.134439 4.615530 3.868703 34 H 2.649753 4.587630 5.116979 6.016642 4.136121 35 H 6.394346 4.860310 5.746446 4.886339 6.514141 36 H 6.149230 5.780916 4.332972 6.391114 6.576131 37 H 7.005728 4.634505 5.942484 5.357872 7.589636 38 H 3.681413 5.662936 5.141185 5.599651 3.149106 39 H 4.699353 7.278291 3.375277 7.419476 4.306503 40 H 5.019331 8.504633 2.161953 9.976476 6.308734 41 H 5.786035 9.433601 2.144037 9.841826 5.563819 42 H 1.081225 6.933368 5.151052 8.175998 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465620 44 H 3.132855 8.480297 6.223480 8.477138 1.081300 45 H 9.022534 2.738776 11.351465 2.164044 9.449620 46 H 7.295159 4.034305 8.845752 2.145321 6.955653 47 H 10.738637 5.079315 13.199936 3.408909 10.783017 48 H 9.357009 5.899337 11.139334 3.408915 8.699872 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135812 8.077100 7.514724 8.391472 33 H 5.711240 4.899749 6.804192 6.136607 6.993268 34 H 7.054652 6.459497 8.268207 7.765157 8.588255 35 H 6.218224 4.678491 7.157652 5.863358 7.011506 36 H 7.681729 6.358336 8.739056 7.596713 8.708122 37 H 6.509750 5.556594 7.608115 6.806772 7.743834 38 H 6.931563 5.233689 7.778660 6.306033 7.511940 39 H 8.809202 7.014403 9.693009 8.088993 9.378343 40 H 11.146725 10.229910 12.381618 11.560007 12.577644 41 H 11.223118 9.490944 12.155842 10.570246 11.864579 42 H 9.169151 8.471507 10.276749 9.657557 10.504963 43 H 2.928296 4.320991 4.264206 5.322743 5.305433 44 H 9.610199 8.100004 10.308275 8.911091 9.992333 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308638 3.266092 0.000000 34 H 9.947897 2.613179 1.780647 0.000000 35 H 8.253532 3.059570 4.236408 4.734748 0.000000 36 H 9.986891 2.501908 4.709841 4.536120 1.776806 37 H 9.053688 2.480242 4.848698 4.879250 1.774771 38 H 8.676361 4.034271 2.581471 3.457317 3.469739 39 H 10.526386 4.294650 4.527795 4.586462 3.524158 40 H 13.934621 4.494935 6.149070 4.652554 6.469010 41 H 13.009059 5.783253 6.605272 6.127334 5.557049 42 H 11.772437 4.907614 3.594989 2.551402 6.828957 43 H 6.640987 5.149686 4.662027 5.370419 5.916746 44 H 10.962729 6.969926 4.761706 5.188189 7.111026 45 H 4.582913 6.844987 5.921239 7.079231 6.683519 46 H 4.601503 5.562983 4.407030 5.949225 3.821447 47 H 2.673087 8.957344 7.696098 9.110809 8.177089 48 H 2.675443 8.042477 6.624630 8.287348 6.081238 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679206 2.436522 0.000000 40 H 4.977236 6.168502 6.063165 4.950504 0.000000 41 H 4.501198 6.270266 4.793163 2.503316 4.298257 42 H 6.415365 7.181846 4.510657 5.360607 4.650396 43 H 6.817139 5.595817 6.657951 8.339777 9.342865 44 H 7.260024 8.336292 3.674931 4.696778 7.128557 45 H 7.993389 6.720359 7.462421 9.316087 11.186729 46 H 5.525611 4.944559 4.318952 5.993797 9.470389 47 H 9.725527 8.521647 8.810704 10.751658 13.286370 48 H 7.841956 7.221263 6.389093 8.062066 11.900634 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598374 0.000000 44 H 5.837695 4.163681 9.288344 0.000000 45 H 11.662567 9.220957 2.269543 10.095500 0.000000 46 H 8.469991 7.912949 4.787386 7.344862 4.295206 47 H 13.207957 11.094196 4.716704 11.239954 2.456075 48 H 10.513078 10.057298 6.343994 8.869059 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380772032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3701 2957. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3090 380. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000058 -0.000000935 -0.000000671 2 9 0.000000130 -0.000000839 -0.000000205 3 9 0.000000130 0.000000177 -0.000000130 4 8 -0.000000103 0.000000496 0.000000140 5 7 0.000000125 -0.000000245 0.000000435 6 7 -0.000000044 -0.000000076 -0.000000252 7 7 -0.000000394 0.000000083 0.000001365 8 7 -0.000000423 -0.000000066 0.000001459 9 7 -0.000000080 0.000001044 0.000000144 10 6 0.000000154 0.000000022 0.000000057 11 6 0.000000184 -0.000000158 -0.000000437 12 6 -0.000000038 -0.000000331 0.000000406 13 6 0.000000140 0.000000048 -0.000000093 14 6 0.000000133 0.000000290 -0.000000883 15 6 0.000000155 -0.000000256 -0.000000569 16 6 -0.000000081 -0.000000440 -0.000000045 17 6 -0.000000181 0.000000486 -0.000000151 18 6 0.000000097 -0.000000221 -0.000000553 19 6 -0.000000024 -0.000000340 -0.000000309 20 6 -0.000000110 0.000000490 0.000000096 21 6 0.000000039 -0.000000982 0.000001255 22 6 0.000000198 -0.000000735 -0.000000536 23 6 0.000000018 0.000000142 -0.000000236 24 6 0.000000030 0.000000014 -0.000000303 25 6 0.000000140 -0.000000293 0.000001346 26 6 -0.000000040 -0.000000204 -0.000000368 27 6 -0.000000060 0.000000451 -0.000000027 28 6 0.000000020 0.000000014 -0.000000068 29 6 -0.000000211 0.000000745 -0.000000068 30 6 -0.000000082 0.000000534 -0.000000054 31 6 0.000000076 0.000000868 -0.000000004 32 1 0.000000102 -0.000000464 -0.000000673 33 1 -0.000000107 -0.000000473 0.000000417 34 1 0.000000025 -0.000000831 0.000000253 35 1 0.000000038 0.000000608 -0.000000729 36 1 0.000000067 0.000000408 -0.000000915 37 1 0.000000140 0.000000215 -0.000001246 38 1 -0.000000089 0.000000370 0.000000520 39 1 -0.000000062 0.000000783 0.000000158 40 1 0.000000109 -0.000000664 -0.000000307 41 1 -0.000000047 0.000000879 0.000000105 42 1 -0.000000145 -0.000001033 0.000001108 43 1 0.000000186 -0.000001036 -0.000000515 44 1 -0.000000306 0.000000321 0.000001787 45 1 0.000000121 -0.000000574 -0.000000466 46 1 0.000000005 0.000000659 -0.000000072 47 1 0.000000084 -0.000000097 -0.000000263 48 1 -0.000000078 0.000001146 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000053 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 74 DE= -4.64D-11 DEPred=-2.38D-12 R= 1.95D+01 Trust test= 1.95D+01 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00088 0.00250 0.00309 0.00365 0.00532 Eigenvalues --- 0.00623 0.00960 0.01305 0.01481 0.01513 Eigenvalues --- 0.01799 0.01928 0.02010 0.02053 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02166 0.02176 Eigenvalues --- 0.02191 0.02202 0.02205 0.02230 0.02243 Eigenvalues --- 0.02252 0.02265 0.02275 0.02290 0.02463 Eigenvalues --- 0.02506 0.02564 0.02876 0.03134 0.03889 Eigenvalues --- 0.04868 0.04913 0.05491 0.05613 0.05663 Eigenvalues --- 0.05719 0.05832 0.06242 0.06434 0.06520 Eigenvalues --- 0.06951 0.08206 0.08301 0.09325 0.12530 Eigenvalues --- 0.14529 0.15145 0.15367 0.15973 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16014 Eigenvalues --- 0.16044 0.16078 0.16218 0.16763 0.17730 Eigenvalues --- 0.17894 0.18823 0.19883 0.22025 0.22202 Eigenvalues --- 0.22711 0.23010 0.23263 0.24033 0.24133 Eigenvalues --- 0.24498 0.24636 0.24788 0.24960 0.25040 Eigenvalues --- 0.25169 0.25781 0.25837 0.26446 0.27234 Eigenvalues --- 0.27421 0.28329 0.29080 0.29864 0.31079 Eigenvalues --- 0.32246 0.32952 0.34038 0.34454 0.34483 Eigenvalues --- 0.34522 0.34554 0.34835 0.34955 0.35230 Eigenvalues --- 0.35396 0.35420 0.35489 0.35522 0.35580 Eigenvalues --- 0.35611 0.35668 0.35932 0.35964 0.36089 Eigenvalues --- 0.36379 0.41407 0.42140 0.42393 0.42658 Eigenvalues --- 0.43049 0.44417 0.44980 0.45575 0.46395 Eigenvalues --- 0.46638 0.46892 0.47407 0.47617 0.47638 Eigenvalues --- 0.48408 0.49336 0.49965 0.50978 0.52236 Eigenvalues --- 0.53247 0.53911 0.55597 0.56801 0.61144 Eigenvalues --- 0.63709 0.66503 1.26531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.09297363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53575 0.46425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 -0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 -0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 -0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 -0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 -0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 -0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 -0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 -0.00000 0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 -0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 -0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 -0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 -0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 -0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 -0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 -0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 -0.00000 0.00000 0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 -0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 -0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 -0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 -0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 -0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.969902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735711 2.573462 2 9 0 -3.567716 -1.080806 1.756220 3 9 0 -7.015163 -1.102654 -1.407339 4 8 0 -0.869540 0.254840 -1.276626 5 7 0 -2.101416 2.039941 0.701061 6 7 0 1.542117 -1.029968 0.243577 7 7 0 -1.792109 2.733226 -0.416283 8 7 0 -3.458190 3.759791 0.705544 9 7 0 8.625538 0.996963 -1.659500 10 6 0 -1.554068 -0.222827 -0.148139 11 6 0 -0.890934 -1.577607 0.259576 12 6 0 -1.412767 0.801641 1.002535 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803685 -2.531192 -0.935096 15 6 0 0.471257 -1.400488 0.875064 16 6 0 -3.968251 -0.876546 0.479094 17 6 0 -3.517113 -0.278009 -1.770392 18 6 0 2.642941 -0.980767 1.068928 19 6 0 -5.306171 -1.098203 0.197454 20 6 0 -4.851309 -0.488157 -2.104650 21 6 0 -3.097138 2.664157 1.352006 22 6 0 2.394493 -1.330951 2.373639 23 6 0 -5.726273 -0.895028 -1.109089 24 6 0 3.935804 -0.567074 0.504064 25 6 0 -2.635852 3.752550 -0.368682 26 6 0 5.120705 -0.612694 1.253612 27 6 0 3.993198 -0.111788 -0.821309 28 6 0 6.326432 -0.211314 0.702661 29 6 0 5.194623 0.291268 -1.382640 30 6 0 6.371501 0.245298 -0.622808 31 6 0 7.614127 0.659704 -1.195128 32 1 0 -1.539168 -2.019391 1.023186 33 1 0 -0.350887 1.020549 1.141937 34 1 0 -1.825749 0.413257 1.933568 35 1 0 -0.142109 -2.116923 -1.697050 36 1 0 -1.792072 -2.691354 -1.373489 37 1 0 -0.407291 -3.498345 -0.614847 38 1 0 -1.043316 1.214376 -1.337371 39 1 0 -2.808357 0.031749 -2.530125 40 1 0 -5.993344 -1.417637 0.971678 41 1 0 -5.213277 -0.341958 -3.116038 42 1 0 -3.514939 2.294114 2.278050 43 1 0 3.077213 -1.367806 3.210360 44 1 0 -2.648513 4.514072 -1.136233 45 1 0 5.108005 -0.972517 2.277379 46 1 0 3.076944 -0.079018 -1.400290 47 1 0 7.237930 -0.251450 1.289560 48 1 0 5.229516 0.643772 -2.408128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623869 4.273436 6.295122 0.000000 5 N 5.083529 3.605892 6.202110 2.935191 0.000000 6 N 2.562773 5.329265 8.715380 3.126954 4.786331 7 N 5.943732 4.734912 6.555644 2.780956 1.350842 8 N 7.164152 4.954522 6.384333 4.786939 2.190603 9 N 9.356669 12.831980 15.783014 9.531729 11.033023 10 C 3.868395 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680464 2.958962 6.389107 2.405964 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917140 14 C 3.915308 4.121488 6.391103 2.807660 5.025572 15 C 1.752095 4.146316 7.832277 3.027807 4.299474 16 C 5.225330 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617186 3.612230 2.745427 3.672216 18 C 2.539673 6.249371 9.971246 4.400667 5.636393 19 C 6.528652 2.335011 2.344363 4.866963 4.513538 20 C 7.397162 4.111588 2.355019 4.134266 4.671746 21 C 5.965243 3.795995 6.095390 4.204367 1.343442 22 C 1.713746 5.999310 10.143449 5.147143 5.862903 23 C 7.489791 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624606 11.129420 5.190157 6.579009 25 C 7.083935 5.361427 6.620437 4.022212 2.088780 26 C 4.709848 8.715526 12.433825 6.560317 7.713677 27 C 4.973598 8.046743 11.068391 4.897750 6.640171 28 C 6.084225 9.988001 13.536793 7.477760 8.723347 29 C 6.292201 9.408167 12.289121 6.065199 7.786646 30 C 6.770533 10.305647 13.477213 7.270506 8.761490 31 C 8.196129 11.695018 14.736590 8.493714 9.994617 32 H 2.772039 2.352294 6.060890 3.302977 4.110725 33 H 3.292268 3.891147 7.444420 2.589355 2.073134 34 H 3.408385 2.301765 6.355287 3.353323 2.059409 35 H 4.377550 4.973268 6.953528 2.516182 5.183564 36 H 4.786384 3.942316 5.459469 3.088771 5.175385 37 H 3.819866 4.631926 7.073285 3.839014 5.939216 38 H 5.213670 4.605514 6.405973 0.977034 2.440562 39 H 6.462996 4.493012 4.499415 2.319491 3.869517 40 H 6.929779 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470591 42 H 5.868732 3.415432 6.113239 4.877755 2.132966 43 H 2.449010 6.808229 11.101780 6.192163 6.687864 44 H 8.019489 6.365051 7.119603 4.617955 3.129902 45 H 4.442810 8.692035 12.671436 7.061756 7.970912 46 H 4.898034 7.424193 10.143891 3.962511 5.976712 47 H 6.786612 10.847469 14.530949 8.518962 9.634324 48 H 7.114955 9.884698 12.409019 6.215308 8.084486 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939617 2.255696 0.000000 9 N 7.609534 10.634263 12.619158 0.000000 10 C 3.223551 2.977719 4.496188 10.363227 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558391 2.426513 3.608685 10.387114 1.547111 13 C 4.667686 3.429263 4.403601 11.811609 1.535048 14 C 3.024191 5.381472 7.022433 10.093705 2.551651 15 C 1.297229 4.886511 6.488279 8.869277 2.556515 16 C 5.517532 4.309031 4.669803 12.910737 2.578575 17 C 5.497028 3.725155 4.736830 12.209906 2.547213 18 C 1.376750 5.972375 7.734904 6.866382 4.435156 19 C 6.848783 5.234993 5.222384 14.210226 3.868332 20 C 6.832542 4.752536 5.280439 13.565734 3.843193 21 C 6.033064 2.198800 1.322379 12.217603 3.600858 22 C 2.313936 6.467522 7.934236 7.778902 4.814399 23 C 7.394417 5.396467 5.486751 14.486444 4.333887 24 C 2.451910 6.674428 8.569335 5.396372 5.539185 25 C 6.379872 1.324081 1.352869 11.665264 4.125835 26 C 3.741735 7.859435 9.644503 4.833329 6.831507 27 C 2.825745 6.459716 8.534846 4.836369 5.589065 28 C 4.875513 8.708218 10.559760 3.510786 7.926303 29 C 4.210825 7.464008 9.553132 3.513664 6.879906 30 C 5.069505 8.536801 10.523261 2.592375 7.953559 31 C 6.464841 9.663507 11.654154 1.162900 9.269889 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931746 2.727349 4.165240 9.403446 2.158223 34 H 4.035033 3.302301 3.920739 11.067080 2.193609 35 H 2.790004 5.280796 7.162724 9.304264 2.824952 36 H 4.061025 5.508385 6.979656 11.054957 2.766180 37 H 3.260363 6.386675 7.983230 10.143525 3.501704 38 H 3.771066 1.927693 4.060082 9.676661 1.934087 39 H 5.267569 3.577578 4.978970 11.507545 2.704053 40 H 7.580474 6.066834 5.770927 15.048758 4.731674 41 H 7.575996 5.333838 5.874450 13.979521 4.713006 42 H 6.384545 3.228064 2.150396 12.828799 4.008292 43 H 3.357448 7.326753 8.676281 7.751875 5.834318 44 H 7.085311 2.103133 2.148642 11.821509 4.961084 45 H 4.105510 8.282507 9.911867 5.634794 7.129403 46 H 2.441782 5.708298 7.866319 5.657899 4.799462 47 H 5.843155 9.662287 11.438450 3.490121 8.908818 48 H 4.840439 7.591869 9.740676 3.495448 7.202469 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078116 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840867 4.487821 17 C 3.564623 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430593 5.906456 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858859 5.824878 20 C 4.739307 4.810588 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620228 6.122288 5.429756 22 C 3.914605 4.574178 6.191600 4.755696 2.439139 23 C 5.071456 5.093524 2.798980 5.190297 6.527000 24 C 4.937444 5.543380 7.039905 5.328386 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144496 26 C 6.169195 6.689517 8.337945 6.600717 4.730886 27 C 5.212647 5.777994 7.045882 5.373691 4.116127 28 C 7.358903 7.810967 9.438494 7.674806 5.977201 29 C 6.574463 7.043233 8.314343 6.644266 5.501768 30 C 7.539533 7.971580 9.434573 7.699982 6.305959 31 C 8.913910 9.291646 10.732738 9.006053 7.716909 32 H 1.094751 2.823938 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763996 1.090055 2.831465 4.235992 3.112289 35 H 2.163328 4.173769 3.550872 1.090814 2.739574 36 H 2.172414 4.241507 2.706799 1.093046 3.441654 37 H 2.165124 4.702849 4.018021 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774722 3.745171 39 H 3.748195 3.875577 2.128540 3.623740 4.939886 40 H 5.154345 5.089974 3.427464 5.639889 6.465346 41 H 5.621765 5.719645 3.427543 5.384585 7.025902 42 H 5.094101 2.876376 3.923201 6.399905 5.613217 43 H 4.949478 5.453523 7.193321 5.796520 3.499383 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358061 6.877015 8.610097 6.906341 4.863032 46 H 4.554666 5.167846 6.194170 4.613984 3.703124 47 H 8.300482 8.719286 10.425322 8.649502 6.876043 48 H 7.036411 7.468431 8.560276 6.974936 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424611 0.000000 21 C 3.749318 4.310694 6.805447 4.513111 4.996266 22 C 6.654344 7.295804 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797607 1.470274 9.262300 9.166513 25 C 4.891067 4.357386 7.234409 5.566050 5.089738 26 C 9.125711 9.157975 2.511752 10.491469 10.523046 27 C 8.103121 7.571866 2.480184 9.406868 8.945051 28 C 10.318576 10.149671 3.780782 11.677297 11.528206 29 C 9.422743 8.738922 3.760231 10.709528 10.101957 30 C 10.458642 9.968725 4.274034 11.783287 11.343954 31 C 11.803159 11.185470 5.703488 13.113490 12.551172 32 H 2.739083 3.840410 4.309393 3.964938 4.806071 33 H 4.138074 4.493651 3.601889 5.471380 5.750680 34 H 2.892991 4.130119 4.760263 4.172761 5.125795 35 H 4.573128 3.844169 4.086317 5.594147 4.999558 36 H 3.385461 2.992914 5.344235 4.165920 3.840261 37 H 4.555323 4.623509 4.298513 5.515391 5.570462 38 H 4.028243 2.921368 4.919087 5.086811 4.241244 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399965 1.084112 42 H 3.673529 4.796426 7.078581 4.364081 5.360502 43 H 7.572299 8.335507 2.219037 8.912431 9.585645 44 H 5.780117 4.911279 7.940748 6.351339 5.550896 45 H 9.253186 9.552981 2.745353 10.620591 10.891498 46 H 7.335046 6.607432 2.664309 8.594658 7.969989 47 H 11.252826 11.181903 4.657736 12.619991 12.558917 48 H 9.759422 8.818157 4.628111 10.992008 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063313 8.846823 0.000000 24 C 7.786021 2.540563 9.801303 0.000000 25 C 2.087619 7.659418 5.630177 7.912490 0.000000 26 C 8.847619 3.033576 11.104909 1.402816 9.047174 27 C 7.918462 3.774906 9.755225 1.402566 7.686500 28 C 9.873888 4.416549 12.207277 2.425100 9.858120 29 C 9.047772 4.958019 10.988544 2.425083 8.621190 30 C 9.970251 5.223012 12.161125 2.803999 9.669427 31 C 11.190930 6.628981 13.430967 4.233474 10.738286 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207409 3.818868 6.134439 4.615533 3.868703 34 H 2.649753 4.587633 5.116978 6.016646 4.136121 35 H 6.394346 4.860310 5.746443 4.886339 6.514141 36 H 6.149229 5.780916 4.332970 6.391113 6.576131 37 H 7.005728 4.634505 5.942483 5.357871 7.589635 38 H 3.681413 5.662933 5.141186 5.599649 3.149105 39 H 4.699352 7.278290 3.375277 7.419474 4.306501 40 H 5.019333 8.504635 2.161953 9.976477 6.308736 41 H 5.786034 9.433601 2.144037 9.841824 5.563819 42 H 1.081225 6.933370 5.151052 8.176001 3.147224 43 H 7.604789 1.080540 9.817461 2.949981 8.465619 44 H 3.132855 8.480295 6.223481 8.477136 1.081300 45 H 9.022532 2.738775 11.351465 2.164044 9.449615 46 H 7.295165 4.034305 8.845751 2.145320 6.955658 47 H 10.738636 5.079314 13.199935 3.408909 10.783013 48 H 9.357015 5.899337 11.139332 3.408915 8.699877 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135812 8.077100 7.514724 8.391472 33 H 5.711240 4.899755 6.804193 6.136612 6.993271 34 H 7.054654 6.459503 8.268210 7.765162 8.588259 35 H 6.218225 4.678489 7.157652 5.863356 7.011505 36 H 7.681729 6.358334 8.739057 7.596711 8.708121 37 H 6.509751 5.556591 7.608116 6.806769 7.743833 38 H 6.931560 5.233689 7.778657 6.306033 7.511939 39 H 8.809199 7.014400 9.693006 8.088990 9.378340 40 H 11.146726 10.229911 12.381619 11.560007 12.577645 41 H 11.223115 9.490940 12.155839 10.570242 11.864576 42 H 9.169152 8.471512 10.276751 9.657562 10.504967 43 H 2.928295 4.320991 4.264206 5.322744 5.305433 44 H 9.610194 8.100005 10.308271 8.911092 9.992332 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308641 3.266091 0.000000 34 H 9.947901 2.613178 1.780647 0.000000 35 H 8.253531 3.059570 4.236410 4.734749 0.000000 36 H 9.986891 2.501908 4.709842 4.536119 1.776806 37 H 9.053687 2.480242 4.848699 4.879250 1.774771 38 H 8.676359 4.034271 2.581471 3.457317 3.469739 39 H 10.526382 4.294652 4.527795 4.586461 3.524157 40 H 13.934621 4.494936 6.149071 4.652553 6.469008 41 H 13.009055 5.783254 6.605272 6.127334 5.557047 42 H 11.772441 4.907614 3.594989 2.551402 6.828957 43 H 6.640987 5.149686 4.662026 5.370422 5.916746 44 H 10.962728 6.969926 4.761706 5.188189 7.111025 45 H 4.582913 6.844987 5.921236 7.079232 6.683521 46 H 4.601503 5.562982 4.407039 5.949231 3.821443 47 H 2.673088 8.957344 7.696098 9.110811 8.177090 48 H 2.675443 8.042476 6.624637 8.287354 6.081235 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810021 0.000000 39 H 3.128247 4.679206 2.436522 0.000000 40 H 4.977233 6.168500 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793163 2.503316 4.298256 42 H 6.415364 7.181846 4.510657 5.360606 4.650397 43 H 6.817139 5.595818 6.657949 8.339776 9.342869 44 H 7.260024 8.336291 3.674930 4.696776 7.128560 45 H 7.993391 6.720362 7.462417 9.316085 11.186731 46 H 5.525607 4.944554 4.318955 5.993794 9.470389 47 H 9.725528 8.521649 8.810701 10.751655 13.286371 48 H 7.841954 7.221259 6.389094 8.062063 11.900634 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478927 7.598377 0.000000 44 H 5.837695 4.163681 9.288342 0.000000 45 H 11.662565 9.220957 2.269542 10.095493 0.000000 46 H 8.469988 7.912956 4.787386 7.344867 4.295206 47 H 13.207954 11.094197 4.716703 11.239948 2.456075 48 H 10.513074 10.057305 6.343994 8.869063 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380402303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3442 501. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2421 917. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000168 -0.000000902 -0.000000655 2 9 0.000000106 -0.000000822 -0.000000280 3 9 0.000000012 0.000000162 -0.000000161 4 8 -0.000000064 0.000000399 0.000000144 5 7 -0.000000098 -0.000000390 0.000000875 6 7 0.000000071 -0.000000007 -0.000000438 7 7 -0.000000131 0.000000069 0.000001055 8 7 -0.000000135 -0.000000474 0.000001509 9 7 -0.000000072 0.000001051 0.000000145 10 6 0.000000017 -0.000000045 0.000000000 11 6 0.000000082 -0.000000140 -0.000000532 12 6 -0.000000033 -0.000000465 0.000000353 13 6 -0.000000005 0.000000030 -0.000000053 14 6 0.000000089 0.000000286 -0.000000882 15 6 0.000000051 -0.000000323 -0.000000426 16 6 0.000000028 -0.000000388 -0.000000153 17 6 -0.000000040 0.000000470 0.000000040 18 6 0.000000048 -0.000000279 -0.000000365 19 6 0.000000088 -0.000000335 -0.000000205 20 6 -0.000000052 0.000000520 0.000000008 21 6 -0.000000124 -0.000000612 0.000001111 22 6 0.000000138 -0.000000767 -0.000000475 23 6 -0.000000004 0.000000118 -0.000000143 24 6 0.000000057 0.000000011 -0.000000290 25 6 -0.000000260 0.000000025 0.000001534 26 6 0.000000162 -0.000000202 -0.000000333 27 6 0.000000021 0.000000536 -0.000000181 28 6 0.000000045 0.000000106 -0.000000394 29 6 0.000000123 0.000000780 0.000000085 30 6 0.000000052 0.000000575 -0.000000098 31 6 -0.000000385 0.000000714 0.000000201 32 1 0.000000128 -0.000000458 -0.000000668 33 1 0.000000003 -0.000000429 0.000000430 34 1 0.000000026 -0.000000813 0.000000232 35 1 0.000000055 0.000000619 -0.000000738 36 1 0.000000091 0.000000412 -0.000000902 37 1 0.000000153 0.000000200 -0.000001235 38 1 -0.000000104 0.000000457 0.000000526 39 1 -0.000000065 0.000000785 0.000000129 40 1 0.000000096 -0.000000662 -0.000000317 41 1 -0.000000077 0.000000883 0.000000050 42 1 -0.000000039 -0.000001005 0.000000951 43 1 0.000000146 -0.000001030 -0.000000569 44 1 -0.000000260 0.000000266 0.000001782 45 1 0.000000099 -0.000000600 -0.000000466 46 1 -0.000000070 0.000000670 -0.000000084 47 1 -0.000000008 -0.000000128 -0.000000280 48 1 -0.000000130 0.000001135 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001782 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000031 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 75 DE= 1.41D-11 DEPred=-1.97D-12 R=-7.16D+00 Trust test=-7.16D+00 RLast= 9.31D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00105 0.00268 0.00300 0.00368 0.00530 Eigenvalues --- 0.00578 0.00959 0.01291 0.01481 0.01506 Eigenvalues --- 0.01800 0.01926 0.02005 0.02051 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02167 0.02175 Eigenvalues --- 0.02190 0.02202 0.02207 0.02229 0.02242 Eigenvalues --- 0.02248 0.02264 0.02272 0.02289 0.02464 Eigenvalues --- 0.02506 0.02564 0.02873 0.03138 0.03888 Eigenvalues --- 0.04865 0.04913 0.05484 0.05609 0.05654 Eigenvalues --- 0.05709 0.05834 0.06245 0.06418 0.06517 Eigenvalues --- 0.06938 0.08199 0.08294 0.09318 0.12475 Eigenvalues --- 0.14444 0.15035 0.15401 0.15969 0.15992 Eigenvalues --- 0.15999 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16040 0.16071 0.16210 0.16749 0.17729 Eigenvalues --- 0.17896 0.18813 0.19983 0.22025 0.22215 Eigenvalues --- 0.22718 0.23047 0.23236 0.24017 0.24143 Eigenvalues --- 0.24484 0.24639 0.24785 0.24959 0.25046 Eigenvalues --- 0.25190 0.25779 0.25832 0.26436 0.27199 Eigenvalues --- 0.27436 0.28322 0.29077 0.29867 0.31013 Eigenvalues --- 0.32240 0.32953 0.34103 0.34454 0.34482 Eigenvalues --- 0.34498 0.34560 0.34829 0.34921 0.35214 Eigenvalues --- 0.35396 0.35421 0.35484 0.35520 0.35581 Eigenvalues --- 0.35627 0.35660 0.35931 0.35961 0.36078 Eigenvalues --- 0.36396 0.41304 0.42019 0.42372 0.42680 Eigenvalues --- 0.43033 0.44427 0.44918 0.45582 0.46350 Eigenvalues --- 0.46648 0.46887 0.47403 0.47584 0.47657 Eigenvalues --- 0.48389 0.49337 0.49947 0.51044 0.52379 Eigenvalues --- 0.53235 0.53881 0.55551 0.56797 0.61037 Eigenvalues --- 0.63522 0.66559 1.26422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-9.46077501D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04771357D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 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2.10735 A59 2.25229 0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 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D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13419 0.00000 0.00000 0.00001 0.00001 -3.13419 D87 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00174 0.00000 0.00000 0.00000 0.00000 0.00175 D89 -3.03678 0.00000 0.00000 0.00004 0.00004 -3.03674 D90 0.10563 0.00000 0.00000 0.00005 0.00005 0.10568 D91 0.11069 0.00000 0.00000 0.00005 0.00005 0.11074 D92 -3.03008 0.00000 0.00000 0.00005 0.00005 -3.03003 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D95 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D100 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D102 0.01445 0.00000 0.00000 0.00001 0.00001 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00001 0.00001 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.175520D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735717 2.573465 2 9 0 -3.567713 -1.080796 1.756226 3 9 0 -7.015169 -1.102654 -1.407323 4 8 0 -0.869542 0.254825 -1.276634 5 7 0 -2.101408 2.039943 0.701043 6 7 0 1.542115 -1.029970 0.243580 7 7 0 -1.792098 2.733219 -0.416306 8 7 0 -3.458173 3.759800 0.705518 9 7 0 8.625529 0.996994 -1.659486 10 6 0 -1.554068 -0.222833 -0.148143 11 6 0 -0.890936 -1.577612 0.259580 12 6 0 -1.412762 0.801643 1.002524 13 6 0 -3.035296 -0.462277 -0.472181 14 6 0 -0.803688 -2.531203 -0.935087 15 6 0 0.471255 -1.400491 0.875067 16 6 0 -3.968250 -0.876543 0.479100 17 6 0 -3.517117 -0.278020 -1.770390 18 6 0 2.642939 -0.980770 1.068930 19 6 0 -5.306172 -1.098198 0.197466 20 6 0 -4.851315 -0.488167 -2.104644 21 6 0 -3.097125 2.664168 1.351986 22 6 0 2.394493 -1.330957 2.373641 23 6 0 -5.726277 -0.895030 -1.109078 24 6 0 3.935801 -0.567073 0.504067 25 6 0 -2.635836 3.752548 -0.368710 26 6 0 5.120711 -0.612745 1.253597 27 6 0 3.993185 -0.111731 -0.821287 28 6 0 6.326437 -0.211357 0.702649 29 6 0 5.194608 0.291333 -1.382615 30 6 0 6.371496 0.245313 -0.622800 31 6 0 7.614119 0.659728 -1.195117 32 1 0 -1.539170 -2.019391 1.023192 33 1 0 -0.350881 1.020548 1.141924 34 1 0 -1.825746 0.413265 1.933560 35 1 0 -0.142111 -2.116940 -1.697042 36 1 0 -1.792075 -2.691365 -1.373480 37 1 0 -0.407297 -3.498356 -0.614832 38 1 0 -1.043312 1.214361 -1.337383 39 1 0 -2.808362 0.031732 -2.530126 40 1 0 -5.993344 -1.417627 0.971693 41 1 0 -5.213285 -0.341973 -3.116031 42 1 0 -3.514927 2.294133 2.278032 43 1 0 3.077213 -1.367807 3.210362 44 1 0 -2.648494 4.514065 -1.136265 45 1 0 5.108019 -0.972618 2.277347 46 1 0 3.076924 -0.078924 -1.400255 47 1 0 7.237942 -0.251534 1.289534 48 1 0 5.229494 0.643881 -2.408088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623875 4.273436 6.295122 0.000000 5 N 5.083537 3.605895 6.202110 2.935191 0.000000 6 N 2.562773 5.329260 8.715381 3.126953 4.786323 7 N 5.943739 4.734915 6.555647 2.780955 1.350842 8 N 7.164160 4.954529 6.384338 4.786939 2.190603 9 N 9.356667 12.831970 15.783014 9.531724 11.032996 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836042 3.106752 6.364776 2.391284 3.840160 12 C 3.680472 2.958962 6.389106 2.405964 1.448624 13 C 5.015976 2.373149 4.138110 2.419064 2.917140 14 C 3.915305 4.121490 6.391107 2.807658 5.025572 15 C 1.752094 4.146312 7.832277 3.027809 4.299472 16 C 5.225329 1.353957 3.590743 3.736922 3.469906 17 C 6.255218 3.617186 3.612230 2.745427 3.672215 18 C 2.539673 6.249366 9.971246 4.400670 5.636389 19 C 6.528651 2.335011 2.344363 4.866963 4.513539 20 C 7.397162 4.111588 2.355019 4.134265 4.671745 21 C 5.965251 3.796001 6.095392 4.204367 1.343442 22 C 1.713746 5.999306 10.143448 5.147149 5.862906 23 C 7.489790 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624600 11.129420 5.190157 6.578998 25 C 7.083943 5.361433 6.620443 4.022212 2.088780 26 C 4.709848 8.715527 12.433828 6.560326 7.713693 27 C 4.973597 8.046728 11.068388 4.897736 6.640124 28 C 6.084224 9.988000 13.536796 7.477767 8.723355 29 C 6.292200 9.408152 12.289120 6.065186 7.786598 30 C 6.770532 10.305639 13.477213 7.270503 8.761469 31 C 8.196127 11.695008 14.736590 8.493710 9.994592 32 H 2.772038 2.352293 6.060889 3.302978 4.110727 33 H 3.292276 3.891146 7.444419 2.589357 2.073134 34 H 3.408392 2.301764 6.355283 3.353323 2.059410 35 H 4.377547 4.973269 6.953534 2.516181 5.183564 36 H 4.786381 3.942319 5.459474 3.088767 5.175385 37 H 3.819860 4.631926 7.073288 3.839013 5.939216 38 H 5.213675 4.605515 6.405976 0.977035 2.440560 39 H 6.462999 4.493011 4.499416 2.319490 3.869516 40 H 6.929776 2.571504 2.608266 5.839984 5.212984 41 H 8.352816 5.195446 2.597134 4.754751 5.470590 42 H 5.868741 3.415438 6.113240 4.877755 2.132967 43 H 2.449011 6.808225 11.101779 6.192169 6.687866 44 H 8.019497 6.365057 7.119611 4.617955 3.129902 45 H 4.442810 8.692042 12.671440 7.061773 7.970953 46 H 4.898033 7.424172 10.143886 3.962483 5.976636 47 H 6.786612 10.847472 14.530954 8.518974 9.634347 48 H 7.114953 9.884678 12.409016 6.215287 8.084417 6 7 8 9 10 6 N 0.000000 7 N 5.070899 0.000000 8 N 6.939608 2.255696 0.000000 9 N 7.609534 10.634233 12.619120 0.000000 10 C 3.223548 2.977720 4.496189 10.363220 0.000000 11 C 2.493973 4.455578 5.939489 10.043631 1.562500 12 C 3.558384 2.426513 3.608685 10.387095 1.547111 13 C 4.667685 3.429265 4.403605 11.811605 1.535048 14 C 3.024194 5.381471 7.022435 10.093714 2.551651 15 C 1.297229 4.886509 6.488278 8.869277 2.556515 16 C 5.517529 4.309034 4.669809 12.910731 2.578575 17 C 5.497029 3.725157 4.736832 12.209906 2.547213 18 C 1.376749 5.972370 7.734898 6.866381 4.435156 19 C 6.848782 5.234997 5.222390 14.210221 3.868332 20 C 6.832543 4.752538 5.280443 13.565736 3.843193 21 C 6.033056 2.198800 1.322379 12.217571 3.600859 22 C 2.313937 6.467524 7.934238 7.778900 4.814402 23 C 7.394417 5.396470 5.486756 14.486443 4.333887 24 C 2.451910 6.674417 8.569321 5.396371 5.539182 25 C 6.379863 1.324081 1.352869 11.665227 4.125837 26 C 3.741733 7.859452 9.644521 4.833329 6.831513 27 C 2.825748 6.459663 8.534789 4.836368 5.589050 28 C 4.875511 8.708226 10.559767 3.510786 7.926306 29 C 4.210827 7.463955 9.553072 3.513664 6.879892 30 C 5.069505 8.536778 10.523232 2.592375 7.953554 31 C 6.464841 9.663479 11.654120 1.162900 9.269882 32 H 3.328823 4.972266 6.097748 10.936930 2.144730 33 H 2.931737 2.727348 4.165238 9.403425 2.158223 34 H 4.035027 3.302301 3.920739 11.067062 2.193609 35 H 2.790006 5.280794 7.162725 9.304273 2.824952 36 H 4.061027 5.508384 6.979659 11.054966 2.766180 37 H 3.260369 6.386675 7.983232 10.143541 3.501704 38 H 3.771061 1.927691 4.060081 9.676646 1.934087 39 H 5.267571 3.577578 4.978970 11.507546 2.704053 40 H 7.580472 6.066838 5.770934 15.048752 4.731674 41 H 7.575999 5.333839 5.874453 13.979526 4.713006 42 H 6.384538 3.228064 2.150396 12.828768 4.008293 43 H 3.357448 7.326755 8.676282 7.751872 5.834320 44 H 7.085302 2.103133 2.148642 11.821470 4.961085 45 H 4.105505 8.282549 9.911915 5.634794 7.129416 46 H 2.441787 5.708212 7.866230 5.657898 4.799436 47 H 5.843153 9.662311 11.438476 3.490120 8.908826 48 H 4.840443 7.591790 9.740587 3.495447 7.202447 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395334 3.840869 4.487819 17 C 3.564624 3.644590 1.396942 3.624536 4.915841 18 C 3.674172 4.430589 5.906456 4.277753 2.220352 19 C 4.441622 4.406377 2.451469 4.858862 5.824877 20 C 4.739308 4.810587 2.442033 4.682429 6.167720 21 C 4.904418 2.535390 3.620230 6.122290 5.429755 22 C 3.914606 4.574181 6.191601 4.755695 2.439139 23 C 5.071456 5.093523 2.798980 5.190300 6.527000 24 C 4.937444 5.543372 7.039903 5.328389 3.582639 25 C 5.643583 3.476210 4.234977 6.569861 6.144494 26 C 6.169192 6.689529 8.337950 6.600706 4.730884 27 C 5.212650 5.777959 7.045872 5.373713 4.116128 28 C 7.358902 7.810973 9.438498 7.674800 5.977200 29 C 6.574466 7.043199 8.314333 6.644287 5.501769 30 C 7.539533 7.971565 9.434570 7.699989 6.305959 31 C 8.913910 9.291628 10.732734 9.006061 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831463 4.235993 3.112287 35 H 2.163327 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718951 38 H 3.220035 2.404579 2.743664 3.774721 3.745171 39 H 3.748196 3.875575 2.128540 3.623742 4.939888 40 H 5.154344 5.089974 3.427464 5.639892 6.465344 41 H 5.621766 5.719644 3.427543 5.384588 7.025904 42 H 5.094103 2.876377 3.923203 6.399908 5.613217 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035336 7.285574 6.982856 45 H 6.358055 6.877046 8.610107 6.906316 4.863028 46 H 4.554672 5.167788 6.194152 4.614023 3.703127 47 H 8.300479 8.719303 10.425329 8.649488 6.876041 48 H 7.036415 7.468382 8.560261 6.974968 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424611 0.000000 21 C 3.749323 4.310695 6.805441 4.513115 4.996267 22 C 6.654343 7.295807 1.373546 8.005633 8.559618 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910146 7.797608 1.470274 9.262298 9.166515 25 C 4.891073 4.357389 7.234403 5.566057 5.089742 26 C 9.125713 9.157980 2.511751 10.491471 10.523051 27 C 8.103110 7.571861 2.480184 9.406860 8.945048 28 C 10.318577 10.149676 3.780782 11.677298 11.528211 29 C 9.422733 8.738918 3.760231 10.709521 10.101956 30 C 10.458637 9.968726 4.274034 11.783284 11.343955 31 C 11.803153 11.185469 5.703488 13.113486 12.551173 32 H 2.739081 3.840410 4.309393 3.964937 4.806070 33 H 4.138073 4.493651 3.601884 5.471380 5.750681 34 H 2.892989 4.130116 4.760259 4.172759 5.125792 35 H 4.573131 3.844174 4.086317 5.594151 4.999564 36 H 3.385464 2.992915 5.344236 4.165924 3.840264 37 H 4.555324 4.623511 4.298516 5.515393 5.570464 38 H 4.028245 2.921371 4.919085 5.086813 4.241247 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841985 2.166063 8.924249 3.399965 1.084112 42 H 3.673533 4.796426 7.078576 4.364084 5.360501 43 H 7.572297 8.335509 2.219036 8.912429 9.585646 44 H 5.780123 4.911283 7.940742 6.351346 5.550901 45 H 9.253193 9.552989 2.745351 10.620596 10.891504 46 H 7.335030 6.607422 2.664310 8.594646 7.969982 47 H 11.252830 11.181911 4.657736 12.619994 12.558924 48 H 9.759407 8.818149 4.628111 10.991997 10.148710 21 22 23 24 25 21 C 0.000000 22 C 6.867508 0.000000 23 C 5.063316 8.846822 0.000000 24 C 7.786009 2.540563 9.801303 0.000000 25 C 2.087619 7.659420 5.630182 7.912476 0.000000 26 C 8.847636 3.033577 11.104912 1.402816 9.047192 27 C 7.918411 3.774904 9.755220 1.402566 7.686443 28 C 9.873895 4.416549 12.207280 2.425100 9.858128 29 C 9.047719 4.958017 10.988540 2.425083 8.621129 30 C 9.970226 5.223011 12.161125 2.803999 9.669399 31 C 11.190901 6.628979 13.430966 4.233473 10.738253 32 H 4.946822 4.215609 4.831421 5.688060 6.037826 33 H 3.207408 3.818872 6.134438 4.615522 3.868702 34 H 2.649754 4.587635 5.116975 6.016638 4.136122 35 H 6.394347 4.860308 5.746449 4.886341 6.514140 36 H 6.149232 5.780915 4.332975 6.391116 6.576132 37 H 7.005730 4.634503 5.942485 5.357878 7.589636 38 H 3.681412 5.662937 5.141188 5.599644 3.149104 39 H 4.699351 7.278294 3.375277 7.419476 4.306502 40 H 5.019338 8.504632 2.161953 9.976474 6.308743 41 H 5.786034 9.433604 2.144036 9.841827 5.563822 42 H 1.081225 6.933373 5.151053 8.175989 3.147224 43 H 7.604791 1.080540 9.817460 2.949980 8.465620 44 H 3.132855 8.480297 6.223488 8.477122 1.081300 45 H 9.022577 2.738778 11.351470 2.164044 9.449662 46 H 7.295085 4.034302 8.845743 2.145321 6.955566 47 H 10.738660 5.079315 13.199940 3.408909 10.783040 48 H 9.356938 5.899335 11.139326 3.408914 8.699786 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810709 6.135815 8.077098 7.514727 8.391472 33 H 5.711255 4.899711 6.804200 6.136571 6.993253 34 H 7.054665 6.459471 8.268215 7.765131 8.588245 35 H 6.218213 4.678513 7.157644 5.863378 7.011512 36 H 7.681719 6.358354 8.739050 7.596731 8.708128 37 H 6.509735 5.556626 7.608107 6.806803 7.743846 38 H 6.931571 5.233658 7.778663 6.306003 7.511927 39 H 8.809206 7.014397 9.693012 8.088987 9.378342 40 H 11.146726 10.229902 12.381618 11.559999 12.577640 41 H 11.223121 9.490941 12.155845 10.570244 11.864580 42 H 9.169168 8.471465 10.276758 9.657513 10.504944 43 H 2.928298 4.320987 4.264207 5.322739 5.305430 44 H 9.610212 8.099945 10.308279 8.911028 9.992302 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308621 3.266092 0.000000 34 H 9.947885 2.613180 1.780647 0.000000 35 H 8.253540 3.059570 4.236408 4.734748 0.000000 36 H 9.986898 2.501909 4.709841 4.536119 1.776806 37 H 9.053701 2.480242 4.848698 4.879250 1.774771 38 H 8.676346 4.034271 2.581471 3.457315 3.469739 39 H 10.526383 4.294651 4.527795 4.586458 3.524162 40 H 13.934616 4.494934 6.149070 4.652551 6.469012 41 H 13.009059 5.783254 6.605272 6.127331 5.557054 42 H 11.772414 4.907619 3.594989 2.551403 6.828959 43 H 6.640983 5.149686 4.662029 5.370424 5.916745 44 H 10.962692 6.969929 4.761705 5.188189 7.111024 45 H 4.582913 6.844981 5.921274 7.079262 6.683495 46 H 4.601502 5.562988 4.406968 5.949181 3.821489 47 H 2.673087 8.957341 7.696117 9.110827 8.177075 48 H 2.675442 8.042481 6.624579 8.287309 6.081270 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128247 4.679208 2.436524 0.000000 40 H 4.977238 6.168502 6.063168 4.950504 0.000000 41 H 4.501201 6.270269 4.793166 2.503317 4.298257 42 H 6.415368 7.181849 4.510656 5.360605 4.650401 43 H 6.817139 5.595816 6.657951 8.339779 9.342865 44 H 7.260025 8.336292 3.674929 4.696778 7.128568 45 H 7.993368 6.720325 7.462441 9.316094 11.186734 46 H 5.525643 4.944614 4.318899 5.993784 9.470376 47 H 9.725515 8.521628 8.810716 10.751664 13.286373 48 H 7.841984 7.221309 6.389049 8.062056 11.900622 41 42 43 44 45 41 H 0.000000 42 H 6.239342 0.000000 43 H 10.478929 7.598379 0.000000 44 H 5.837699 4.163681 9.288343 0.000000 45 H 11.662571 9.221001 2.269551 10.095541 0.000000 46 H 8.469986 7.912882 4.787381 7.344771 4.295206 47 H 13.207961 11.094221 4.716706 11.239976 2.456076 48 H 10.513074 10.057234 6.343988 8.868966 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382871597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2405 726. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000257 -0.000000914 -0.000000497 2 9 0.000000077 -0.000000830 -0.000000287 3 9 -0.000000044 0.000000153 -0.000000193 4 8 0.000000028 0.000000385 0.000000239 5 7 -0.000000144 -0.000000387 0.000001058 6 7 0.000000111 0.000000051 -0.000000526 7 7 -0.000000070 0.000000009 0.000001036 8 7 -0.000000125 -0.000000651 0.000001681 9 7 -0.000000081 0.000001047 0.000000141 10 6 -0.000000196 -0.000000018 -0.000000145 11 6 -0.000000016 -0.000000198 -0.000000577 12 6 -0.000000012 -0.000000509 0.000000462 13 6 -0.000000083 -0.000000032 0.000000035 14 6 0.000000076 0.000000354 -0.000000856 15 6 0.000000079 -0.000000339 -0.000000486 16 6 0.000000167 -0.000000299 -0.000000384 17 6 0.000000085 0.000000446 0.000000215 18 6 0.000000066 -0.000000296 -0.000000343 19 6 0.000000193 -0.000000362 -0.000000068 20 6 0.000000104 0.000000588 -0.000000108 21 6 -0.000000221 -0.000000502 0.000001001 22 6 0.000000054 -0.000000774 -0.000000552 23 6 -0.000000127 0.000000075 -0.000000063 24 6 0.000000011 0.000000013 -0.000000262 25 6 -0.000000304 0.000000166 0.000001450 26 6 0.000000056 -0.000000226 -0.000000248 27 6 0.000000001 0.000000492 -0.000000197 28 6 0.000000102 0.000000086 -0.000000239 29 6 -0.000000071 0.000000766 -0.000000063 30 6 -0.000000023 0.000000553 -0.000000057 31 6 -0.000000114 0.000000790 0.000000097 32 1 0.000000142 -0.000000432 -0.000000674 33 1 0.000000021 -0.000000457 0.000000413 34 1 0.000000064 -0.000000762 0.000000218 35 1 0.000000058 0.000000599 -0.000000749 36 1 0.000000127 0.000000419 -0.000000882 37 1 0.000000165 0.000000200 -0.000001233 38 1 -0.000000149 0.000000445 0.000000476 39 1 -0.000000125 0.000000788 0.000000103 40 1 0.000000055 -0.000000665 -0.000000325 41 1 -0.000000108 0.000000885 0.000000014 42 1 0.000000049 -0.000001016 0.000000868 43 1 0.000000124 -0.000001049 -0.000000564 44 1 -0.000000243 0.000000284 0.000001755 45 1 0.000000112 -0.000000550 -0.000000490 46 1 -0.000000046 0.000000655 -0.000000073 47 1 0.000000031 -0.000000110 -0.000000254 48 1 -0.000000114 0.000001128 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001755 RMS 0.000000497 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 0.000000044 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 76 DE= -1.68D-11 DEPred=-6.18D-12 R= 2.72D+00 Trust test= 2.72D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00109 0.00241 0.00308 0.00360 0.00532 Eigenvalues --- 0.00608 0.00960 0.01300 0.01481 0.01511 Eigenvalues --- 0.01799 0.01928 0.02008 0.02052 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02166 0.02176 Eigenvalues --- 0.02191 0.02201 0.02205 0.02230 0.02243 Eigenvalues --- 0.02251 0.02264 0.02274 0.02290 0.02463 Eigenvalues --- 0.02506 0.02565 0.02875 0.03134 0.03892 Eigenvalues --- 0.04873 0.04916 0.05491 0.05612 0.05662 Eigenvalues --- 0.05718 0.05833 0.06241 0.06429 0.06519 Eigenvalues --- 0.06931 0.08215 0.08298 0.09325 0.12476 Eigenvalues --- 0.14475 0.15016 0.15330 0.15973 0.15993 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16040 0.16074 0.16222 0.16767 0.17715 Eigenvalues --- 0.17907 0.18817 0.19873 0.22025 0.22202 Eigenvalues --- 0.22722 0.23007 0.23270 0.24035 0.24124 Eigenvalues --- 0.24490 0.24635 0.24795 0.24962 0.25048 Eigenvalues --- 0.25181 0.25784 0.25837 0.26441 0.27248 Eigenvalues --- 0.27423 0.28331 0.29069 0.29876 0.30972 Eigenvalues --- 0.32253 0.32925 0.34009 0.34461 0.34481 Eigenvalues --- 0.34513 0.34556 0.34828 0.34937 0.35223 Eigenvalues --- 0.35395 0.35421 0.35480 0.35521 0.35585 Eigenvalues --- 0.35635 0.35668 0.35939 0.35949 0.36059 Eigenvalues --- 0.36393 0.41388 0.42056 0.42390 0.42618 Eigenvalues --- 0.43029 0.44425 0.44972 0.45573 0.46363 Eigenvalues --- 0.46642 0.46983 0.47435 0.47610 0.47652 Eigenvalues --- 0.48402 0.49357 0.49954 0.51094 0.52598 Eigenvalues --- 0.53246 0.53978 0.55644 0.56825 0.61114 Eigenvalues --- 0.63578 0.66597 1.26534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.55491879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33604 0.66396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 0.00000 2.55861 R4 2.53061 0.00000 -0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 -0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 -0.00000 0.00000 -0.00000 1.84633 R7 2.55272 0.00000 -0.00000 0.00000 -0.00000 2.55272 R8 2.73750 0.00000 -0.00000 0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 0.00000 2.53874 R10 2.45141 0.00000 -0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 -0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 -0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 -0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 -0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 -0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 -0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 -0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 -0.00000 0.00000 2.06134 R27 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 -0.00000 0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 -0.00000 0.00000 -0.00000 2.04883 R32 2.59563 0.00000 -0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 -0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 -0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 -0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 -0.00000 0.00000 2.61741 R44 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 -0.00000 0.00000 -0.00000 1.56124 A2 1.87282 0.00000 -0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 -0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 -0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 0.00000 1.79205 A8 1.79033 0.00000 -0.00000 0.00000 -0.00000 1.79033 A9 1.87326 0.00000 -0.00000 0.00000 -0.00000 1.87326 A10 1.90506 0.00000 -0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 -0.00000 -0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 -0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 -0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 -0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 -0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 -0.00000 0.00000 1.87353 A21 1.94748 0.00000 -0.00000 0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 -0.00000 -0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 -0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 -0.00000 0.00000 2.15026 A28 2.10414 -0.00000 -0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 -0.00000 0.00000 -0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 -0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 -0.00000 0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 -0.00000 0.00000 -0.00000 1.89727 A35 1.89204 0.00000 -0.00000 0.00000 0.00000 1.89204 A36 1.98156 0.00000 -0.00000 0.00000 0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 -0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 -0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 0.00000 -0.00000 0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 -0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 0.00000 2.20897 A48 2.04940 -0.00000 -0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 -0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 0.00000 2.06799 A52 2.12223 0.00000 -0.00000 0.00000 -0.00000 2.12223 A53 2.09297 0.00000 -0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 -0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 -0.00000 0.00000 0.00000 0.00000 2.25229 A60 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 0.00000 -0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 -0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 -0.00000 -0.00000 0.00000 -0.00000 2.08330 A65 2.07248 0.00000 -0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 -0.00000 -0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 0.00000 -0.00000 0.00000 0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 0.00000 2.10012 A71 2.07318 0.00000 -0.00000 0.00000 -0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 0.00000 2.10899 A73 2.07121 -0.00000 -0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 0.00000 -0.00000 0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 -0.00000 0.00000 0.00000 2.09011 A78 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 0.00000 2.10038 A80 2.08985 0.00000 -0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 -0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 -0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 0.00000 0.00000 -0.00000 0.00000 2.09827 A84 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 A85 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D1 0.00646 0.00000 0.00000 -0.00000 0.00000 0.00646 D2 3.12353 0.00000 0.00000 -0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13223 0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 0.00000 -0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 -0.00000 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0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 -0.00000 0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 -0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 -0.00000 -0.00000 -0.00000 -0.00090 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=-1.273593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735714 2.573462 2 9 0 -3.567713 -1.080799 1.756223 3 9 0 -7.015166 -1.102654 -1.407330 4 8 0 -0.869542 0.254835 -1.276631 5 7 0 -2.101412 2.039942 0.701054 6 7 0 1.542116 -1.029969 0.243577 7 7 0 -1.792107 2.733223 -0.416293 8 7 0 -3.458184 3.759794 0.705536 9 7 0 8.625535 0.996975 -1.659492 10 6 0 -1.554068 -0.222829 -0.148142 11 6 0 -0.890935 -1.577609 0.259575 12 6 0 -1.412763 0.801642 1.002530 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803686 -2.531196 -0.935095 15 6 0 0.471256 -1.400489 0.875064 16 6 0 -3.968250 -0.876543 0.479097 17 6 0 -3.517115 -0.278014 -1.770391 18 6 0 2.642940 -0.980768 1.068928 19 6 0 -5.306171 -1.098199 0.197461 20 6 0 -4.851312 -0.488162 -2.104647 21 6 0 -3.097131 2.664161 1.352000 22 6 0 2.394492 -1.330955 2.373639 23 6 0 -5.726275 -0.895029 -1.109083 24 6 0 3.935803 -0.567074 0.504065 25 6 0 -2.635849 3.752549 -0.368692 26 6 0 5.120706 -0.612712 1.253608 27 6 0 3.993194 -0.111768 -0.821301 28 6 0 6.326434 -0.211329 0.702658 29 6 0 5.194618 0.291291 -1.382630 30 6 0 6.371500 0.245304 -0.622804 31 6 0 7.614125 0.659713 -1.195121 32 1 0 -1.539169 -2.019391 1.023186 33 1 0 -0.350883 1.020549 1.141929 34 1 0 -1.825745 0.413261 1.933564 35 1 0 -0.142109 -2.116929 -1.697049 36 1 0 -1.792073 -2.691357 -1.373488 37 1 0 -0.407293 -3.498349 -0.614844 38 1 0 -1.043316 1.214370 -1.337378 39 1 0 -2.808360 0.031741 -2.530126 40 1 0 -5.993343 -1.417630 0.971686 41 1 0 -5.213282 -0.341966 -3.116034 42 1 0 -3.514931 2.294120 2.278046 43 1 0 3.077212 -1.367809 3.210360 44 1 0 -2.648510 4.514069 -1.136245 45 1 0 5.108009 -0.972553 2.277369 46 1 0 3.076938 -0.078985 -1.400278 47 1 0 7.237934 -0.251479 1.289552 48 1 0 5.229509 0.643810 -2.408113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741262 4.679046 0.000000 4 O 4.623872 4.273435 6.295122 0.000000 5 N 5.083532 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329262 8.715381 3.126955 4.786328 7 N 5.943736 4.734910 6.555643 2.780956 1.350842 8 N 7.164154 4.954521 6.384334 4.786940 2.190603 9 N 9.356668 12.831974 15.783015 9.531728 11.033012 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391284 3.840160 12 C 3.680467 2.958961 6.389107 2.405964 1.448624 13 C 5.015974 2.373148 4.138110 2.419064 2.917140 14 C 3.915307 4.121491 6.391105 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027809 4.299473 16 C 5.225328 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249368 9.971246 4.400670 5.636391 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965244 3.795994 6.095391 4.204368 1.343442 22 C 1.713746 5.999306 10.143447 5.147147 5.862904 23 C 7.489789 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624603 11.129421 5.190159 6.579004 25 C 7.083939 5.361426 6.620437 4.022213 2.088780 26 C 4.709848 8.715524 12.433827 6.560322 7.713682 27 C 4.973598 8.046737 11.068392 4.897747 6.640154 28 C 6.084225 9.987999 13.536795 7.477764 8.723349 29 C 6.292200 9.408161 12.289123 6.065196 7.786628 30 C 6.770533 10.305643 13.477214 7.270506 8.761482 31 C 8.196128 11.695012 14.736591 8.493713 9.994607 32 H 2.772039 2.352295 6.060888 3.302977 4.110726 33 H 3.292273 3.891147 7.444420 2.589355 2.073134 34 H 3.408385 2.301764 6.355287 3.353323 2.059409 35 H 4.377549 4.973270 6.953532 2.516182 5.183564 36 H 4.786383 3.942320 5.459472 3.088769 5.175385 37 H 3.819863 4.631928 7.073286 3.839013 5.939216 38 H 5.213673 4.605513 6.405973 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319491 3.869518 40 H 6.929775 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754751 5.470592 42 H 5.868733 3.415431 6.113241 4.877755 2.132966 43 H 2.449010 6.808225 11.101778 6.192167 6.687865 44 H 8.019494 6.365049 7.119603 4.617956 3.129902 45 H 4.442810 8.692035 12.671437 7.061764 7.970925 46 H 4.898034 7.424185 10.143891 3.962503 5.976685 47 H 6.786612 10.847468 14.530951 8.518968 9.634331 48 H 7.114954 9.884690 12.409020 6.215302 8.084461 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609533 10.634254 12.619144 0.000000 10 C 3.223550 2.977719 4.496188 10.363224 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558387 2.426513 3.608685 10.387105 1.547111 13 C 4.667686 3.429263 4.403602 11.811608 1.535048 14 C 3.024192 5.381472 7.022434 10.093709 2.551651 15 C 1.297229 4.886511 6.488279 8.869277 2.556515 16 C 5.517531 4.309030 4.669803 12.910734 2.578574 17 C 5.497029 3.725156 4.736832 12.209908 2.547212 18 C 1.376750 5.972375 7.734902 6.866381 4.435156 19 C 6.848782 5.234992 5.222384 14.210224 3.868332 20 C 6.832543 4.752536 5.280441 13.565737 3.843193 21 C 6.033060 2.198800 1.322379 12.217590 3.600858 22 C 2.313937 6.467525 7.934236 7.778901 4.814400 23 C 7.394418 5.396467 5.486752 14.486445 4.333887 24 C 2.451910 6.674426 8.569330 5.396371 5.539184 25 C 6.379870 1.324081 1.352869 11.665253 4.125836 26 C 3.741734 7.859443 9.644509 4.833329 6.831510 27 C 2.825746 6.459699 8.534826 4.836368 5.589060 28 C 4.875513 8.708222 10.559762 3.510786 7.926304 29 C 4.210825 7.463991 9.553111 3.513664 6.879901 30 C 5.069505 8.536794 10.523251 2.592375 7.953557 31 C 6.464841 9.663499 11.654142 1.162900 9.269887 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931741 2.727349 4.165239 9.403435 2.158223 34 H 4.035028 3.302301 3.920739 11.067070 2.193609 35 H 2.790005 5.280796 7.162726 9.304267 2.824952 36 H 4.061026 5.508384 6.979657 11.054961 2.766180 37 H 3.260366 6.386675 7.983231 10.143531 3.501704 38 H 3.771066 1.927693 4.060082 9.676658 1.934087 39 H 5.267571 3.577579 4.978972 11.507548 2.704053 40 H 7.580473 6.066833 5.770926 15.048755 4.731673 41 H 7.575998 5.333838 5.874453 13.979526 4.713006 42 H 6.384540 3.228064 2.150396 12.828784 4.008292 43 H 3.357448 7.326756 8.676281 7.751874 5.834319 44 H 7.085310 2.103133 2.148642 11.821499 4.961084 45 H 4.105508 8.282523 9.911883 5.634793 7.129408 46 H 2.441784 5.708269 7.866289 5.657898 4.799453 47 H 5.843154 9.662297 11.438458 3.490120 8.908820 48 H 4.840440 7.591843 9.740646 3.495447 7.202461 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395334 3.840870 4.487819 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858861 5.824877 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574178 6.191600 4.755696 2.439139 23 C 5.071455 5.093524 2.798980 5.190299 6.527000 24 C 4.937444 5.543375 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234973 6.569861 6.144496 26 C 6.169194 6.689519 8.337947 6.600714 4.730886 27 C 5.212648 5.777980 7.045879 5.373699 4.116128 28 C 7.358903 7.810967 9.438496 7.674805 5.977201 29 C 6.574464 7.043219 8.314340 6.644274 5.501768 30 C 7.539533 7.971573 9.434572 7.699985 6.305959 31 C 8.913910 9.291637 10.732737 9.006056 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570711 34 H 2.763995 1.090055 2.831465 4.235992 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154345 5.089974 3.427464 5.639892 6.465344 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923202 6.399906 5.613215 43 H 4.949479 5.453523 7.193321 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982858 45 H 6.358059 6.877024 8.610100 6.906333 4.863031 46 H 4.554668 5.167824 6.194165 4.613998 3.703125 47 H 8.300481 8.719290 10.425324 8.649498 6.876042 48 H 7.036413 7.468412 8.560272 6.974947 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749318 4.310696 6.805444 4.513111 4.996268 22 C 6.654342 7.295805 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797608 1.470274 9.262299 9.166515 25 C 4.891066 4.357387 7.234408 5.566050 5.089739 26 C 9.125711 9.157978 2.511752 10.491469 10.523048 27 C 8.103117 7.571866 2.480184 9.406866 8.945052 28 C 10.318576 10.149674 3.780782 11.677297 11.528209 29 C 9.422739 8.738922 3.760231 10.709526 10.101959 30 C 10.458640 9.968727 4.274034 11.783286 11.343956 31 C 11.803156 11.185471 5.703488 13.113489 12.551174 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138073 4.493651 3.601886 5.471380 5.750681 34 H 2.892991 4.130119 4.760258 4.172761 5.125795 35 H 4.573131 3.844172 4.086317 5.594150 4.999562 36 H 3.385464 2.992913 5.344236 4.165924 3.840262 37 H 4.555325 4.623509 4.298514 5.515393 5.570462 38 H 4.028242 2.921368 4.919088 5.086811 4.241244 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673530 4.796428 7.078576 4.364082 5.360504 43 H 7.572297 8.335508 2.219037 8.912428 9.585645 44 H 5.780116 4.911280 7.940748 6.351338 5.550897 45 H 9.253188 9.552985 2.745352 10.620591 10.891500 46 H 7.335041 6.607430 2.664310 8.594655 7.969989 47 H 11.252826 11.181907 4.657736 12.619991 12.558921 48 H 9.759418 8.818157 4.628111 10.992005 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786015 2.540563 9.801304 0.000000 25 C 2.087619 7.659420 5.630177 7.912487 0.000000 26 C 8.847623 3.033577 11.104910 1.402817 9.047182 27 C 7.918443 3.774905 9.755225 1.402566 7.686482 28 C 9.873888 4.416549 12.207279 2.425100 9.858125 29 C 9.047753 4.958019 10.988544 2.425083 8.621171 30 C 9.970240 5.223012 12.161126 2.803999 9.669419 31 C 11.190918 6.628980 13.430968 4.233473 10.738276 32 H 4.946819 4.215609 4.831420 5.688060 6.037824 33 H 3.207409 3.818870 6.134439 4.615527 3.868703 34 H 2.649753 4.587630 5.116978 6.016639 4.136121 35 H 6.394347 4.860309 5.746448 4.886340 6.514141 36 H 6.149231 5.780916 4.332973 6.391115 6.576131 37 H 7.005728 4.634504 5.942484 5.357874 7.589636 38 H 3.681413 5.662937 5.141186 5.599650 3.149105 39 H 4.699354 7.278292 3.375277 7.419477 4.306503 40 H 5.019333 8.504632 2.161953 9.976475 6.308735 41 H 5.786036 9.433602 2.144037 9.841826 5.563820 42 H 1.081225 6.933368 5.151054 8.175993 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465621 44 H 3.132855 8.480299 6.223481 8.477134 1.081300 45 H 9.022545 2.738776 11.351466 2.164044 9.449633 46 H 7.295137 4.034304 8.845750 2.145321 6.955628 47 H 10.738642 5.079315 13.199937 3.408909 10.783024 48 H 9.356987 5.899336 11.139332 3.408914 8.699848 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810711 6.135813 8.077099 7.514725 8.391472 33 H 5.711244 4.899737 6.804193 6.136595 6.993262 34 H 7.054654 6.459488 8.268208 7.765148 8.588250 35 H 6.218221 4.678497 7.157650 5.863364 7.011508 36 H 7.681726 6.358342 8.739055 7.596718 8.708124 37 H 6.509746 5.556604 7.608114 6.806782 7.743839 38 H 6.931566 5.233681 7.778662 6.306025 7.511937 39 H 8.809203 7.014401 9.693010 8.088991 9.378343 40 H 11.146725 10.229908 12.381617 11.560005 12.577643 41 H 11.223119 9.490943 12.155843 10.570246 11.864580 42 H 9.169154 8.471493 10.276750 9.657542 10.504955 43 H 2.928296 4.320990 4.264207 5.322742 5.305432 44 H 9.610203 8.099988 10.308277 8.911073 9.992325 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308631 3.266092 0.000000 34 H 9.947892 2.613179 1.780647 0.000000 35 H 8.253534 3.059570 4.236408 4.734748 0.000000 36 H 9.986893 2.501909 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848698 4.879250 1.774771 38 H 8.676357 4.034271 2.581471 3.457316 3.469739 39 H 10.526385 4.294650 4.527795 4.586461 3.524159 40 H 13.934619 4.494935 6.149070 4.652553 6.469012 41 H 13.009060 5.783252 6.605272 6.127334 5.557051 42 H 11.772428 4.907615 3.594989 2.551402 6.828958 43 H 6.640985 5.149686 4.662028 5.370419 5.916745 44 H 10.962719 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844985 5.921248 7.079239 6.683512 46 H 4.601502 5.562984 4.407011 5.949211 3.821459 47 H 2.673087 8.957343 7.696102 9.110812 8.177085 48 H 2.675442 8.042478 6.624613 8.287335 6.081248 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679205 2.436523 0.000000 40 H 4.977238 6.168502 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793163 2.503316 4.298257 42 H 6.415367 7.181847 4.510657 5.360608 4.650397 43 H 6.817139 5.595817 6.657952 8.339778 9.342865 44 H 7.260023 8.336292 3.674931 4.696778 7.128558 45 H 7.993383 6.720350 7.462428 9.316089 11.186730 46 H 5.525620 4.944575 4.318937 5.993793 9.470385 47 H 9.725524 8.521642 8.810708 10.751660 13.286371 48 H 7.841965 7.221277 6.389081 8.062063 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598374 0.000000 44 H 5.837696 4.163681 9.288346 0.000000 45 H 11.662568 9.220968 2.269546 10.095512 0.000000 46 H 8.469990 7.912928 4.787384 7.344837 4.295206 47 H 13.207958 11.094201 4.716704 11.239961 2.456075 48 H 10.513078 10.057278 6.343992 8.869033 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381827522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2319 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1476 494. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000163 -0.000000916 -0.000000628 2 9 0.000000094 -0.000000833 -0.000000258 3 9 0.000000017 0.000000165 -0.000000172 4 8 -0.000000043 0.000000416 0.000000158 5 7 -0.000000049 -0.000000399 0.000000836 6 7 0.000000053 -0.000000016 -0.000000375 7 7 -0.000000165 0.000000064 0.000001100 8 7 -0.000000144 -0.000000432 0.000001480 9 7 -0.000000104 0.000001042 0.000000156 10 6 0.000000007 -0.000000018 0.000000000 11 6 0.000000097 -0.000000148 -0.000000513 12 6 -0.000000008 -0.000000442 0.000000369 13 6 0.000000022 0.000000008 -0.000000024 14 6 0.000000091 0.000000305 -0.000000861 15 6 0.000000072 -0.000000301 -0.000000502 16 6 0.000000053 -0.000000385 -0.000000153 17 6 -0.000000061 0.000000475 0.000000002 18 6 0.000000114 -0.000000266 -0.000000371 19 6 0.000000036 -0.000000343 -0.000000238 20 6 -0.000000049 0.000000527 -0.000000009 21 6 -0.000000122 -0.000000623 0.000001085 22 6 0.000000119 -0.000000750 -0.000000563 23 6 0.000000019 0.000000115 -0.000000112 24 6 0.000000013 -0.000000001 -0.000000286 25 6 -0.000000224 0.000000007 0.000001519 26 6 0.000000055 -0.000000215 -0.000000337 27 6 -0.000000028 0.000000502 -0.000000115 28 6 0.000000021 0.000000047 -0.000000227 29 6 -0.000000079 0.000000769 -0.000000005 30 6 -0.000000034 0.000000542 -0.000000046 31 6 -0.000000034 0.000000829 0.000000044 32 1 0.000000125 -0.000000458 -0.000000660 33 1 -0.000000026 -0.000000447 0.000000418 34 1 0.000000025 -0.000000807 0.000000251 35 1 0.000000058 0.000000615 -0.000000748 36 1 0.000000084 0.000000410 -0.000000908 37 1 0.000000155 0.000000199 -0.000001244 38 1 -0.000000108 0.000000444 0.000000506 39 1 -0.000000076 0.000000790 0.000000122 40 1 0.000000099 -0.000000661 -0.000000312 41 1 -0.000000072 0.000000881 0.000000066 42 1 -0.000000065 -0.000001037 0.000001014 43 1 0.000000158 -0.000001033 -0.000000555 44 1 -0.000000262 0.000000273 0.000001782 45 1 0.000000110 -0.000000596 -0.000000467 46 1 -0.000000041 0.000000673 -0.000000079 47 1 0.000000050 -0.000000126 -0.000000258 48 1 -0.000000111 0.000001156 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001782 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 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 77 DE= 1.36D-12 DEPred=-1.27D-11 R=-1.07D-01 Trust test=-1.07D-01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00118 0.00267 0.00301 0.00366 0.00530 Eigenvalues --- 0.00573 0.00960 0.01282 0.01480 0.01504 Eigenvalues --- 0.01800 0.01926 0.02005 0.02051 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02166 0.02175 Eigenvalues --- 0.02190 0.02202 0.02206 0.02229 0.02241 Eigenvalues --- 0.02247 0.02263 0.02272 0.02289 0.02463 Eigenvalues --- 0.02506 0.02565 0.02873 0.03136 0.03888 Eigenvalues --- 0.04864 0.04916 0.05484 0.05609 0.05652 Eigenvalues --- 0.05707 0.05837 0.06254 0.06413 0.06517 Eigenvalues --- 0.06938 0.08208 0.08294 0.09320 0.12461 Eigenvalues --- 0.14447 0.15029 0.15338 0.15969 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16041 0.16073 0.16212 0.16751 0.17718 Eigenvalues --- 0.17895 0.18819 0.20016 0.22023 0.22189 Eigenvalues --- 0.22724 0.22997 0.23237 0.24017 0.24118 Eigenvalues --- 0.24485 0.24636 0.24789 0.24958 0.25052 Eigenvalues --- 0.25188 0.25783 0.25836 0.26448 0.27209 Eigenvalues --- 0.27393 0.28323 0.29084 0.29868 0.30992 Eigenvalues --- 0.32256 0.32940 0.33998 0.34454 0.34482 Eigenvalues --- 0.34503 0.34556 0.34829 0.34933 0.35221 Eigenvalues --- 0.35395 0.35421 0.35480 0.35520 0.35580 Eigenvalues --- 0.35627 0.35668 0.35941 0.35960 0.36066 Eigenvalues --- 0.36402 0.41349 0.42081 0.42368 0.42537 Eigenvalues --- 0.43035 0.44451 0.44954 0.45576 0.46353 Eigenvalues --- 0.46643 0.46839 0.47397 0.47591 0.47649 Eigenvalues --- 0.48392 0.49367 0.49955 0.51132 0.52418 Eigenvalues --- 0.53245 0.53940 0.55584 0.56818 0.61022 Eigenvalues --- 0.63526 0.66681 1.26457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.47879681D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17957865D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 -0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 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A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 -0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 -0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 0.00000 0.00000 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0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13070 0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.479089D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735717 2.573466 2 9 0 -3.567714 -1.080795 1.756227 3 9 0 -7.015168 -1.102655 -1.407325 4 8 0 -0.869541 0.254825 -1.276634 5 7 0 -2.101407 2.039943 0.701043 6 7 0 1.542114 -1.029970 0.243581 7 7 0 -1.792097 2.733219 -0.416307 8 7 0 -3.458173 3.759800 0.705516 9 7 0 8.625528 0.996995 -1.659488 10 6 0 -1.554068 -0.222833 -0.148142 11 6 0 -0.890936 -1.577612 0.259582 12 6 0 -1.412762 0.801643 1.002525 13 6 0 -3.035296 -0.462277 -0.472181 14 6 0 -0.803689 -2.531204 -0.935084 15 6 0 0.471255 -1.400491 0.875069 16 6 0 -3.968250 -0.876542 0.479100 17 6 0 -3.517116 -0.278021 -1.770390 18 6 0 2.642940 -0.980770 1.068931 19 6 0 -5.306172 -1.098198 0.197465 20 6 0 -4.851313 -0.488169 -2.104645 21 6 0 -3.097126 2.664168 1.351984 22 6 0 2.394493 -1.330957 2.373642 23 6 0 -5.726276 -0.895031 -1.109079 24 6 0 3.935801 -0.567073 0.504067 25 6 0 -2.635836 3.752548 -0.368711 26 6 0 5.120712 -0.612750 1.253596 27 6 0 3.993184 -0.111727 -0.821286 28 6 0 6.326438 -0.211362 0.702646 29 6 0 5.194606 0.291338 -1.382614 30 6 0 6.371495 0.245314 -0.622801 31 6 0 7.614118 0.659728 -1.195118 32 1 0 -1.539170 -2.019389 1.023194 33 1 0 -0.350881 1.020549 1.141925 34 1 0 -1.825746 0.413267 1.933561 35 1 0 -0.142111 -2.116941 -1.697040 36 1 0 -1.792076 -2.691366 -1.373477 37 1 0 -0.407298 -3.498356 -0.614829 38 1 0 -1.043312 1.214361 -1.337384 39 1 0 -2.808361 0.031730 -2.530127 40 1 0 -5.993344 -1.417626 0.971692 41 1 0 -5.213283 -0.341975 -3.116032 42 1 0 -3.514928 2.294133 2.278031 43 1 0 3.077214 -1.367808 3.210362 44 1 0 -2.648493 4.514065 -1.136267 45 1 0 5.108021 -0.972627 2.277344 46 1 0 3.076922 -0.078916 -1.400252 47 1 0 7.237944 -0.251542 1.289530 48 1 0 5.229491 0.643890 -2.408085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623875 4.273436 6.295122 0.000000 5 N 5.083538 3.605894 6.202111 2.935191 0.000000 6 N 2.562773 5.329261 8.715380 3.126952 4.786323 7 N 5.943741 4.734915 6.555648 2.780955 1.350842 8 N 7.164162 4.954528 6.384338 4.786939 2.190603 9 N 9.356667 12.831970 15.783012 9.531722 11.032995 10 C 3.868400 2.901291 5.673028 1.403647 2.478074 11 C 2.836042 3.106752 6.364776 2.391284 3.840160 12 C 3.680473 2.958962 6.389106 2.405964 1.448624 13 C 5.015977 2.373148 4.138110 2.419064 2.917141 14 C 3.915304 4.121490 6.391106 2.807659 5.025572 15 C 1.752094 4.146313 7.832277 3.027809 4.299472 16 C 5.225331 1.353957 3.590743 3.736922 3.469906 17 C 6.255219 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249367 9.971245 4.400669 5.636389 19 C 6.528652 2.335011 2.344363 4.866963 4.513539 20 C 7.397163 4.111588 2.355019 4.134265 4.671746 21 C 5.965253 3.795999 6.095392 4.204367 1.343442 22 C 1.713746 5.999308 10.143449 5.147148 5.862907 23 C 7.489791 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624601 11.129420 5.190156 6.578998 25 C 7.083944 5.361432 6.620443 4.022212 2.088780 26 C 4.709848 8.715529 12.433828 6.560326 7.713696 27 C 4.973597 8.046728 11.068387 4.897734 6.640121 28 C 6.084224 9.988002 13.536795 7.477767 8.723357 29 C 6.292199 9.408152 12.289118 6.065184 7.786595 30 C 6.770532 10.305639 13.477212 7.270502 8.761469 31 C 8.196127 11.695008 14.736589 8.493708 9.994592 32 H 2.772038 2.352293 6.060889 3.302978 4.110727 33 H 3.292278 3.891147 7.444420 2.589356 2.073134 34 H 3.408394 2.301764 6.355284 3.353324 2.059409 35 H 4.377546 4.973269 6.953533 2.516182 5.183564 36 H 4.786380 3.942319 5.459472 3.088768 5.175385 37 H 3.819858 4.631926 7.073287 3.839013 5.939216 38 H 5.213676 4.605515 6.405976 0.977035 2.440560 39 H 6.463000 4.493011 4.499416 2.319490 3.869516 40 H 6.929777 2.571504 2.608266 5.839984 5.212984 41 H 8.352817 5.195446 2.597134 4.754750 5.470591 42 H 5.868744 3.415436 6.113239 4.877755 2.132966 43 H 2.449011 6.808227 11.101780 6.192168 6.687868 44 H 8.019498 6.365056 7.119612 4.617955 3.129902 45 H 4.442810 8.692044 12.671440 7.061773 7.970957 46 H 4.898032 7.424170 10.143884 3.962479 5.976630 47 H 6.786612 10.847474 14.530954 8.518974 9.634350 48 H 7.114953 9.884677 12.409013 6.215283 8.084412 6 7 8 9 10 6 N 0.000000 7 N 5.070898 0.000000 8 N 6.939607 2.255696 0.000000 9 N 7.609534 10.634232 12.619119 0.000000 10 C 3.223548 2.977720 4.496189 10.363219 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558384 2.426513 3.608685 10.387095 1.547111 13 C 4.667684 3.429266 4.403604 11.811604 1.535048 14 C 3.024194 5.381471 7.022434 10.093714 2.551651 15 C 1.297229 4.886509 6.488278 8.869277 2.556515 16 C 5.517529 4.309034 4.669808 12.910730 2.578575 17 C 5.497028 3.725158 4.736832 12.209904 2.547213 18 C 1.376749 5.972370 7.734898 6.866381 4.435156 19 C 6.848781 5.234997 5.222390 14.210221 3.868332 20 C 6.832542 4.752539 5.280443 13.565734 3.843193 21 C 6.033055 2.198800 1.322379 12.217571 3.600859 22 C 2.313937 6.467525 7.934240 7.778900 4.814402 23 C 7.394417 5.396471 5.486756 14.486442 4.333887 24 C 2.451910 6.674416 8.569321 5.396371 5.539182 25 C 6.379862 1.324081 1.352869 11.665226 4.125836 26 C 3.741732 7.859453 9.644524 4.833329 6.831514 27 C 2.825748 6.459659 8.534785 4.836368 5.589049 28 C 4.875511 8.708227 10.559770 3.510786 7.926307 29 C 4.210827 7.463951 9.553068 3.513664 6.879890 30 C 5.069505 8.536776 10.523232 2.592375 7.953553 31 C 6.464841 9.663478 11.654119 1.162900 9.269882 32 H 3.328823 4.972266 6.097747 10.936930 2.144730 33 H 2.931736 2.727348 4.165239 9.403424 2.158223 34 H 4.035027 3.302301 3.920740 11.067062 2.193609 35 H 2.790006 5.280795 7.162725 9.304273 2.824952 36 H 4.061027 5.508385 6.979659 11.054966 2.766180 37 H 3.260369 6.386675 7.983231 10.143541 3.501704 38 H 3.771060 1.927691 4.060080 9.676645 1.934087 39 H 5.267570 3.577579 4.978970 11.507543 2.704053 40 H 7.580472 6.066839 5.770934 15.048751 4.731674 41 H 7.575997 5.333841 5.874453 13.979523 4.713006 42 H 6.384538 3.228064 2.150396 12.828768 4.008293 43 H 3.357448 7.326756 8.676284 7.751872 5.834320 44 H 7.085301 2.103133 2.148642 11.821468 4.961085 45 H 4.105505 8.282553 9.911921 5.634794 7.129418 46 H 2.441787 5.708205 7.866223 5.657898 4.799433 47 H 5.843153 9.662314 11.438481 3.490120 8.908826 48 H 4.840443 7.591783 9.740581 3.495447 7.202445 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101742 1.395334 3.840869 4.487819 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674172 4.430590 5.906456 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858861 5.824877 20 C 4.739308 4.810587 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620230 6.122289 5.429755 22 C 3.914605 4.574182 6.191601 4.755694 2.439139 23 C 5.071456 5.093523 2.798980 5.190299 6.527000 24 C 4.937444 5.543372 7.039903 5.328389 3.582639 25 C 5.643583 3.476210 4.234976 6.569861 6.144494 26 C 6.169192 6.689531 8.337950 6.600705 4.730884 27 C 5.212650 5.777956 7.045870 5.373714 4.116128 28 C 7.358902 7.810974 9.438498 7.674799 5.977200 29 C 6.574466 7.043196 8.314332 6.644288 5.501769 30 C 7.539533 7.971565 9.434569 7.699989 6.305959 31 C 8.913910 9.291628 10.732733 9.006061 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465573 4.139317 2.570710 34 H 2.763995 1.090055 2.831463 4.235992 3.112287 35 H 2.163327 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404579 2.743664 3.774721 3.745171 39 H 3.748195 3.875576 2.128540 3.623741 4.939888 40 H 5.154344 5.089974 3.427464 5.639892 6.465344 41 H 5.621766 5.719645 3.427543 5.384587 7.025904 42 H 5.094102 2.876377 3.923202 6.399907 5.613217 43 H 4.949479 5.453527 7.193323 5.796518 3.499384 44 H 6.491989 4.459096 5.035336 7.285575 6.982856 45 H 6.358054 6.877049 8.610108 6.906313 4.863028 46 H 4.554672 5.167784 6.194150 4.614026 3.703127 47 H 8.300478 8.719305 10.425329 8.649487 6.876041 48 H 7.036415 7.468378 8.560259 6.974970 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749322 4.310695 6.805442 4.513114 4.996267 22 C 6.654344 7.295807 1.373546 8.005634 8.559618 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797607 1.470274 9.262298 9.166514 25 C 4.891072 4.357390 7.234403 5.566057 5.089743 26 C 9.125714 9.157980 2.511751 10.491472 10.523050 27 C 8.103109 7.571859 2.480184 9.406859 8.945046 28 C 10.318578 10.149675 3.780782 11.677298 11.528210 29 C 9.422731 8.738915 3.760231 10.709519 10.101953 30 C 10.458637 9.968724 4.274034 11.783283 11.343954 31 C 11.803152 11.185468 5.703488 13.113485 12.551171 32 H 2.739082 3.840410 4.309393 3.964937 4.806070 33 H 4.138073 4.493651 3.601884 5.471380 5.750681 34 H 2.892990 4.130117 4.760260 4.172759 5.125792 35 H 4.573130 3.844173 4.086317 5.594150 4.999563 36 H 3.385464 2.992914 5.344236 4.165923 3.840263 37 H 4.555324 4.623511 4.298515 5.515392 5.570463 38 H 4.028245 2.921370 4.919085 5.086813 4.241247 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841985 2.166063 8.924249 3.399966 1.084112 42 H 3.673532 4.796425 7.078577 4.364083 5.360501 43 H 7.572299 8.335510 2.219036 8.912430 9.585646 44 H 5.780123 4.911284 7.940742 6.351346 5.550902 45 H 9.253195 9.552989 2.745351 10.620597 10.891504 46 H 7.335028 6.607419 2.664310 8.594644 7.969980 47 H 11.252831 11.181910 4.657736 12.619995 12.558923 48 H 9.759405 8.818146 4.628111 10.991995 10.148707 21 22 23 24 25 21 C 0.000000 22 C 6.867510 0.000000 23 C 5.063316 8.846823 0.000000 24 C 7.786009 2.540562 9.801302 0.000000 25 C 2.087619 7.659421 5.630183 7.912476 0.000000 26 C 8.847639 3.033577 11.104912 1.402816 9.047195 27 C 7.918408 3.774903 9.755219 1.402566 7.686439 28 C 9.873898 4.416549 12.207279 2.425100 9.858130 29 C 9.047716 4.958017 10.988538 2.425083 8.621125 30 C 9.970226 5.223011 12.161123 2.803999 9.669398 31 C 11.190901 6.628979 13.430965 4.233473 10.738251 32 H 4.946821 4.215609 4.831421 5.688060 6.037826 33 H 3.207408 3.818873 6.134439 4.615523 3.868702 34 H 2.649754 4.587636 5.116976 6.016638 4.136122 35 H 6.394347 4.860307 5.746448 4.886341 6.514140 36 H 6.149231 5.780915 4.332974 6.391116 6.576132 37 H 7.005729 4.634502 5.942484 5.357877 7.589636 38 H 3.681412 5.662937 5.141188 5.599644 3.149104 39 H 4.699351 7.278293 3.375277 7.419475 4.306503 40 H 5.019337 8.504634 2.161953 9.976474 6.308743 41 H 5.786035 9.433603 2.144037 9.841825 5.563823 42 H 1.081225 6.933375 5.151053 8.175990 3.147224 43 H 7.604793 1.080540 9.817461 2.949980 8.465622 44 H 3.132855 8.480298 6.223489 8.477122 1.081300 45 H 9.022583 2.738778 11.351470 2.164044 9.449667 46 H 7.295079 4.034302 8.845741 2.145321 6.955559 47 H 10.738665 5.079316 13.199940 3.408909 10.783043 48 H 9.356933 5.899334 11.139323 3.408914 8.699780 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810708 6.135815 8.077098 7.514727 8.391472 33 H 5.711258 4.899708 6.804201 6.136569 6.993253 34 H 7.054667 6.459469 8.268217 7.765129 8.588245 35 H 6.218211 4.678514 7.157643 5.863380 7.011512 36 H 7.681718 6.358355 8.739049 7.596732 8.708128 37 H 6.509733 5.556629 7.608105 6.806806 7.743847 38 H 6.931572 5.233656 7.778664 6.306000 7.511926 39 H 8.809205 7.014394 9.693011 8.088984 9.378340 40 H 11.146728 10.229901 12.381619 11.559998 12.577640 41 H 11.223120 9.490938 12.155843 10.570241 11.864577 42 H 9.169172 8.471462 10.276761 9.657510 10.504944 43 H 2.928298 4.320987 4.264207 5.322739 5.305430 44 H 9.610214 8.099941 10.308281 8.911023 9.992301 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308621 3.266091 0.000000 34 H 9.947885 2.613180 1.780647 0.000000 35 H 8.253539 3.059570 4.236408 4.734748 0.000000 36 H 9.986898 2.501909 4.709841 4.536119 1.776806 37 H 9.053702 2.480242 4.848698 4.879250 1.774771 38 H 8.676344 4.034271 2.581471 3.457316 3.469739 39 H 10.526381 4.294651 4.527795 4.586459 3.524161 40 H 13.934615 4.494935 6.149070 4.652551 6.469011 41 H 13.009057 5.783253 6.605272 6.127332 5.557053 42 H 11.772414 4.907618 3.594989 2.551403 6.828958 43 H 6.640983 5.149686 4.662030 5.370425 5.916744 44 H 10.962690 6.969928 4.761705 5.188189 7.111024 45 H 4.582914 6.844980 5.921278 7.079266 6.683492 46 H 4.601503 5.562988 4.406963 5.949177 3.821492 47 H 2.673087 8.957341 7.696120 9.110829 8.177073 48 H 2.675442 8.042482 6.624575 8.287306 6.081273 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679207 2.436524 0.000000 40 H 4.977237 6.168501 6.063168 4.950504 0.000000 41 H 4.501200 6.270268 4.793166 2.503317 4.298257 42 H 6.415367 7.181848 4.510656 5.360605 4.650400 43 H 6.817138 5.595815 6.657952 8.339779 9.342867 44 H 7.260025 8.336292 3.674929 4.696779 7.128567 45 H 7.993365 6.720321 7.462443 9.316094 11.186736 46 H 5.525645 4.944618 4.318894 5.993781 9.470375 47 H 9.725513 8.521625 8.810717 10.751663 13.286375 48 H 7.841986 7.221313 6.389044 8.062052 11.900620 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478929 7.598382 0.000000 44 H 5.837701 4.163681 9.288345 0.000000 45 H 11.662570 9.221007 2.269552 10.095546 0.000000 46 H 8.469983 7.912877 4.787380 7.344763 4.295206 47 H 13.207960 11.094226 4.716706 11.239980 2.456076 48 H 10.513070 10.057229 6.343988 8.868958 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740789 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382892638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3314 2886. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000214 -0.000000909 -0.000000539 2 9 0.000000100 -0.000000833 -0.000000251 3 9 -0.000000016 0.000000156 -0.000000183 4 8 -0.000000002 0.000000398 0.000000224 5 7 -0.000000129 -0.000000327 0.000000962 6 7 0.000000044 0.000000027 -0.000000450 7 7 -0.000000118 0.000000042 0.000001064 8 7 -0.000000172 -0.000000566 0.000001669 9 7 -0.000000116 0.000001032 0.000000160 10 6 -0.000000123 -0.000000027 -0.000000110 11 6 0.000000025 -0.000000165 -0.000000574 12 6 -0.000000004 -0.000000502 0.000000426 13 6 -0.000000029 -0.000000003 0.000000004 14 6 0.000000080 0.000000335 -0.000000860 15 6 0.000000120 -0.000000339 -0.000000513 16 6 0.000000126 -0.000000322 -0.000000319 17 6 0.000000027 0.000000456 0.000000132 18 6 0.000000075 -0.000000289 -0.000000385 19 6 0.000000106 -0.000000359 -0.000000153 20 6 0.000000051 0.000000567 -0.000000064 21 6 -0.000000182 -0.000000584 0.000001050 22 6 0.000000073 -0.000000779 -0.000000524 23 6 -0.000000065 0.000000094 -0.000000072 24 6 0.000000044 0.000000016 -0.000000268 25 6 -0.000000214 0.000000058 0.000001426 26 6 0.000000058 -0.000000214 -0.000000298 27 6 0.000000008 0.000000500 -0.000000173 28 6 0.000000058 0.000000078 -0.000000239 29 6 -0.000000064 0.000000759 -0.000000042 30 6 -0.000000052 0.000000542 -0.000000047 31 6 -0.000000072 0.000000814 0.000000068 32 1 0.000000135 -0.000000442 -0.000000668 33 1 0.000000003 -0.000000452 0.000000415 34 1 0.000000047 -0.000000780 0.000000233 35 1 0.000000052 0.000000601 -0.000000741 36 1 0.000000114 0.000000412 -0.000000892 37 1 0.000000162 0.000000199 -0.000001241 38 1 -0.000000144 0.000000430 0.000000507 39 1 -0.000000114 0.000000785 0.000000114 40 1 0.000000076 -0.000000663 -0.000000316 41 1 -0.000000091 0.000000885 0.000000035 42 1 0.000000018 -0.000001007 0.000000900 43 1 0.000000143 -0.000001042 -0.000000550 44 1 -0.000000260 0.000000298 0.000001762 45 1 0.000000115 -0.000000559 -0.000000472 46 1 -0.000000040 0.000000657 -0.000000083 47 1 0.000000039 -0.000000109 -0.000000253 48 1 -0.000000108 0.000001131 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001762 RMS 0.000000494 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 0.000000031 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 78 DE= 2.41D-11 DEPred=-3.48D-12 R=-6.93D+00 Trust test=-6.93D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00115 0.00243 0.00309 0.00360 0.00531 Eigenvalues --- 0.00602 0.00960 0.01296 0.01481 0.01511 Eigenvalues --- 0.01799 0.01928 0.02008 0.02052 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02166 0.02176 Eigenvalues --- 0.02191 0.02201 0.02205 0.02230 0.02243 Eigenvalues --- 0.02250 0.02264 0.02273 0.02291 0.02462 Eigenvalues --- 0.02506 0.02566 0.02875 0.03133 0.03892 Eigenvalues --- 0.04868 0.04916 0.05489 0.05611 0.05659 Eigenvalues --- 0.05714 0.05834 0.06247 0.06424 0.06517 Eigenvalues --- 0.06931 0.08212 0.08298 0.09326 0.12464 Eigenvalues --- 0.14478 0.15013 0.15308 0.15972 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16041 0.16076 0.16222 0.16765 0.17709 Eigenvalues --- 0.17905 0.18811 0.19906 0.22022 0.22197 Eigenvalues --- 0.22717 0.22994 0.23268 0.24033 0.24125 Eigenvalues --- 0.24478 0.24635 0.24794 0.24962 0.25049 Eigenvalues --- 0.25173 0.25786 0.25838 0.26432 0.27250 Eigenvalues --- 0.27411 0.28336 0.29081 0.29877 0.30981 Eigenvalues --- 0.32255 0.32932 0.33967 0.34459 0.34481 Eigenvalues --- 0.34515 0.34554 0.34831 0.34944 0.35226 Eigenvalues --- 0.35395 0.35421 0.35480 0.35520 0.35583 Eigenvalues --- 0.35630 0.35669 0.35943 0.35956 0.36061 Eigenvalues --- 0.36399 0.41400 0.42104 0.42388 0.42572 Eigenvalues --- 0.43036 0.44404 0.44985 0.45580 0.46365 Eigenvalues --- 0.46642 0.46971 0.47424 0.47607 0.47656 Eigenvalues --- 0.48402 0.49365 0.49984 0.51150 0.52499 Eigenvalues --- 0.53241 0.53993 0.55644 0.56831 0.61132 Eigenvalues --- 0.63593 0.66676 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.64484949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15282992D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 0.00000 0.00000 1.93259 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 -0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 -0.00000 -0.00000 2.02875 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10984 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 -0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 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2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00646 0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.12352 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13223 -0.00000 0.00000 0.00001 0.00001 3.13224 D5 -2.78680 0.00000 0.00000 -0.00001 -0.00001 -2.78681 D6 -0.70751 -0.00000 0.00000 -0.00002 -0.00002 -0.70752 D7 1.41695 -0.00000 0.00000 -0.00001 -0.00001 1.41693 D8 3.10924 -0.00000 0.00000 -0.00001 -0.00001 3.10923 D9 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99325 0.00000 0.00000 0.00000 0.00000 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-0.00811 D29 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D30 -0.90413 -0.00000 0.00000 -0.00000 -0.00000 -0.90414 D31 1.26065 0.00000 0.00000 -0.00000 -0.00000 1.26064 D32 -2.97321 -0.00000 0.00000 -0.00000 -0.00000 -2.97322 D33 -2.97437 0.00000 0.00000 -0.00000 -0.00000 -2.97437 D34 -0.80959 0.00000 0.00000 -0.00000 -0.00000 -0.80959 D35 1.23973 -0.00000 0.00000 -0.00000 -0.00000 1.23973 D36 1.19204 0.00000 0.00000 -0.00000 -0.00000 1.19204 D37 -2.92637 0.00000 0.00000 -0.00000 -0.00000 -2.92637 D38 -0.87704 -0.00000 0.00000 -0.00000 -0.00000 -0.87705 D39 1.16463 0.00000 0.00000 0.00001 0.00001 1.16464 D40 -0.91979 0.00000 0.00000 0.00001 0.00001 -0.91978 D41 -3.01955 0.00000 0.00000 0.00001 0.00001 -3.01954 D42 -3.06798 0.00000 0.00000 0.00001 0.00001 -3.06797 D43 1.13079 -0.00000 0.00000 0.00001 0.00001 1.13080 D44 -0.96897 0.00000 0.00000 0.00001 0.00001 -0.96897 D45 -0.96339 0.00000 0.00000 0.00001 0.00001 -0.96338 D46 -3.04780 -0.00000 0.00000 0.00001 0.00001 -3.04780 D47 1.13562 0.00000 0.00000 0.00001 0.00001 1.13563 D48 -3.08662 0.00000 0.00000 0.00000 0.00000 -3.08662 D49 0.06278 -0.00000 0.00000 0.00001 0.00001 0.06279 D50 1.13724 -0.00000 0.00000 0.00000 0.00000 1.13725 D51 -1.99654 -0.00000 0.00000 0.00001 0.00001 -1.99653 D52 -0.97493 0.00000 0.00000 0.00000 0.00000 -0.97492 D53 2.17448 0.00000 0.00000 0.00001 0.00001 2.17448 D54 1.12486 -0.00000 0.00000 -0.00000 -0.00000 1.12485 D55 -0.97669 -0.00000 0.00000 -0.00000 -0.00000 -0.97670 D56 -3.06751 -0.00000 0.00000 -0.00000 -0.00000 -3.06751 D57 -1.06891 0.00000 0.00000 -0.00000 -0.00000 -1.06892 D58 3.11272 0.00000 0.00000 -0.00000 -0.00000 3.11272 D59 1.02190 0.00000 0.00000 -0.00000 -0.00000 1.02190 D60 -3.11860 -0.00000 0.00000 -0.00000 -0.00000 -3.11860 D61 1.06304 -0.00000 0.00000 -0.00000 -0.00000 1.06303 D62 -1.02778 -0.00000 0.00000 -0.00000 -0.00000 -1.02778 D63 1.93912 -0.00000 0.00000 -0.00002 -0.00002 1.93910 D64 -1.23011 -0.00000 0.00000 -0.00002 -0.00002 -1.23013 D65 -2.16768 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0.00000 -0.00000 -0.00000 3.13193 D84 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13419 -0.00000 0.00000 -0.00001 -0.00001 -3.13420 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00175 -0.00000 0.00000 -0.00001 -0.00001 0.00174 D89 -3.03673 -0.00000 0.00000 -0.00008 -0.00008 -3.03681 D90 0.10568 -0.00000 0.00000 -0.00008 -0.00008 0.10561 D91 0.11074 -0.00000 0.00000 -0.00008 -0.00008 0.11066 D92 -3.03003 -0.00000 0.00000 -0.00008 -0.00008 -3.03011 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D97 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 -0.00000 0.00000 -0.00001 -0.00001 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00001 -0.00001 0.01444 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00001 -0.00001 -3.12797 D105 3.13657 0.00000 0.00000 0.00001 0.00001 3.13658 D106 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00423 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13934 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00001 0.00001 3.13071 D112 -0.00691 0.00000 0.00000 0.00001 0.00001 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13657 D120 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.856142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735693 2.573461 2 9 0 -3.567717 -1.080803 1.756215 3 9 0 -7.015158 -1.102657 -1.407351 4 8 0 -0.869539 0.254857 -1.276620 5 7 0 -2.101426 2.039941 0.701078 6 7 0 1.542121 -1.029966 0.243573 7 7 0 -1.792128 2.733234 -0.416264 8 7 0 -3.458220 3.759775 0.705570 9 7 0 8.625551 0.996925 -1.659508 10 6 0 -1.554068 -0.222818 -0.148138 11 6 0 -0.890931 -1.577600 0.259570 12 6 0 -1.412768 0.801644 1.002543 13 6 0 -3.035293 -0.462266 -0.472185 14 6 0 -0.803679 -2.531178 -0.935107 15 6 0 0.471259 -1.400481 0.875060 16 6 0 -3.968249 -0.876543 0.479089 17 6 0 -3.517108 -0.278002 -1.770394 18 6 0 2.642943 -0.980761 1.068926 19 6 0 -5.306169 -1.098204 0.197447 20 6 0 -4.851303 -0.488154 -2.104656 21 6 0 -3.097155 2.664142 1.352026 22 6 0 2.394492 -1.330937 2.373639 23 6 0 -5.726269 -0.895029 -1.109098 24 6 0 3.935808 -0.567074 0.504062 25 6 0 -2.635882 3.752549 -0.368657 26 6 0 5.120702 -0.612661 1.253623 27 6 0 3.993212 -0.111830 -0.821325 28 6 0 6.326432 -0.211290 0.702669 29 6 0 5.194638 0.291216 -1.382658 30 6 0 6.371510 0.245279 -0.622814 31 6 0 7.614138 0.659674 -1.195135 32 1 0 -1.539165 -2.019388 1.023177 33 1 0 -0.350888 1.020556 1.141940 34 1 0 -1.825744 0.413253 1.933576 35 1 0 -0.142105 -2.116903 -1.697059 36 1 0 -1.792066 -2.691342 -1.373500 37 1 0 -0.407281 -3.498331 -0.614863 38 1 0 -1.043325 1.214391 -1.337364 39 1 0 -2.808353 0.031759 -2.530126 40 1 0 -5.993343 -1.417640 0.971668 41 1 0 -5.213270 -0.341954 -3.116044 42 1 0 -3.514950 2.294089 2.278068 43 1 0 3.077210 -1.367791 3.210361 44 1 0 -2.648552 4.514075 -1.136203 45 1 0 5.107996 -0.972448 2.277402 46 1 0 3.076963 -0.079085 -1.400315 47 1 0 7.237925 -0.251400 1.289578 48 1 0 5.229539 0.643687 -2.408157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623862 4.273434 6.295122 0.000000 5 N 5.083513 3.605880 6.202109 2.935193 0.000000 6 N 2.562773 5.329269 8.715380 3.126957 4.786343 7 N 5.943722 4.734899 6.555636 2.780959 1.350842 8 N 7.164136 4.954498 6.384316 4.786940 2.190603 9 N 9.356669 12.831988 15.783016 9.531737 11.033054 10 C 3.868389 2.901290 5.673027 1.403647 2.478074 11 C 2.836044 3.106756 6.364774 2.391283 3.840160 12 C 3.680450 2.958958 6.389109 2.405962 1.448624 13 C 5.015969 2.373148 4.138111 2.419064 2.917138 14 C 3.915315 4.121493 6.391099 2.807661 5.025572 15 C 1.752095 4.146318 7.832275 3.027806 4.299474 16 C 5.225326 1.353958 3.590742 3.736922 3.469897 17 C 6.255211 3.617185 3.612230 2.745428 3.672219 18 C 2.539674 6.249374 9.971245 4.400667 5.636399 19 C 6.528649 2.335011 2.344363 4.866963 4.513532 20 C 7.397157 4.111588 2.355019 4.134266 4.671748 21 C 5.965224 3.795973 6.095382 4.204367 1.343442 22 C 1.713746 5.999309 10.143446 5.147138 5.862896 23 C 7.489787 3.592197 1.339141 4.993809 5.003026 24 C 3.981609 7.624611 11.129420 5.190160 6.579023 25 C 7.083923 5.361408 6.620420 4.022215 2.088780 26 C 4.709848 8.715525 12.433824 6.560313 7.713672 27 C 4.973599 8.046755 11.068395 4.897765 6.640214 28 C 6.084225 9.988003 13.536792 7.477759 8.723350 29 C 6.292202 9.408179 12.289126 6.065213 7.786690 30 C 6.770533 10.305654 13.477214 7.270512 8.761515 31 C 8.196129 11.695025 14.736592 8.493721 9.994646 32 H 2.772041 2.352299 6.060887 3.302977 4.110723 33 H 3.292257 3.891148 7.444421 2.589348 2.073134 34 H 3.408364 2.301767 6.355296 3.353323 2.059409 35 H 4.377557 4.973271 6.953523 2.516183 5.183566 36 H 4.786389 3.942320 5.459465 3.088775 5.175386 37 H 3.819876 4.631933 7.073282 3.839014 5.939216 38 H 5.213665 4.605508 6.405966 0.977034 2.440565 39 H 6.462991 4.493011 4.499415 2.319493 3.869525 40 H 6.929777 2.571504 2.608266 5.839984 5.212975 41 H 8.352810 5.195446 2.597134 4.754751 5.470596 42 H 5.868709 3.415408 6.113236 4.877753 2.132965 43 H 2.449009 6.808227 11.101777 6.192157 6.687855 44 H 8.019480 6.365031 7.119582 4.617958 3.129902 45 H 4.442810 8.692029 12.671433 7.061747 7.970888 46 H 4.898035 7.424210 10.143897 3.962537 5.976775 47 H 6.786612 10.847467 14.530947 8.518958 9.634316 48 H 7.114956 9.884714 12.409026 6.215329 8.084548 6 7 8 9 10 6 N 0.000000 7 N 5.070924 0.000000 8 N 6.939631 2.255696 0.000000 9 N 7.609533 10.634306 12.619210 0.000000 10 C 3.223555 2.977719 4.496184 10.363236 0.000000 11 C 2.493973 4.455580 5.939483 10.043629 1.562501 12 C 3.558399 2.426513 3.608685 10.387132 1.547112 13 C 4.667688 3.429257 4.403590 11.811616 1.535047 14 C 3.024186 5.381474 7.022428 10.093694 2.551652 15 C 1.297229 4.886516 6.488280 8.869277 2.556515 16 C 5.517534 4.309020 4.669783 12.910743 2.578574 17 C 5.497028 3.725154 4.736826 12.209911 2.547212 18 C 1.376750 5.972387 7.734915 6.866381 4.435158 19 C 6.848785 5.234982 5.222362 14.210231 3.868332 20 C 6.832541 4.752532 5.280432 13.565737 3.843193 21 C 6.033075 2.198800 1.322379 12.217643 3.600854 22 C 2.313936 6.467521 7.934232 7.778902 4.814396 23 C 7.394418 5.396460 5.486736 14.486448 4.333887 24 C 2.451910 6.674450 8.569357 5.396371 5.539189 25 C 6.379889 1.324081 1.352869 11.665318 4.125833 26 C 3.741736 7.859437 9.644505 4.833329 6.831505 27 C 2.825744 6.459769 8.534904 4.836368 5.589080 28 C 4.875514 8.708229 10.559772 3.510785 7.926303 29 C 4.210823 7.464065 9.553196 3.513664 6.879920 30 C 5.069505 8.536836 10.523302 2.592375 7.953566 31 C 6.464840 9.663546 11.654202 1.162900 9.269897 32 H 3.328823 4.972263 6.097736 10.936928 2.144729 33 H 2.931756 2.727350 4.165243 9.403464 2.158222 34 H 4.035035 3.302301 3.920738 11.067091 2.193611 35 H 2.790000 5.280799 7.162723 9.304254 2.824952 36 H 4.061021 5.508387 6.979650 11.054947 2.766182 37 H 3.260353 6.386677 7.983225 10.143504 3.501705 38 H 3.771078 1.927697 4.060084 9.676685 1.934086 39 H 5.267569 3.577582 4.978973 11.507549 2.704054 40 H 7.580477 6.066822 5.770900 15.048763 4.731673 41 H 7.575994 5.333836 5.874447 13.979523 4.713005 42 H 6.384550 3.228063 2.150397 12.828832 4.008287 43 H 3.357448 7.326750 8.676275 7.751877 5.834313 44 H 7.085331 2.103133 2.148642 11.821573 4.961081 45 H 4.105513 8.282489 9.911844 5.634792 7.129396 46 H 2.441778 5.708375 7.866398 5.657898 4.799484 47 H 5.843156 9.662287 11.438448 3.490120 8.908814 48 H 4.840438 7.591946 9.740763 3.495448 7.202488 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525415 2.530786 0.000000 14 C 1.531070 3.902970 3.078115 0.000000 15 C 1.505245 2.900890 3.871850 2.486091 0.000000 16 C 3.163788 3.101741 1.395333 3.840868 4.487821 17 C 3.564620 3.644594 1.396942 3.624528 4.915838 18 C 3.674173 4.430595 5.906457 4.277750 2.220352 19 C 4.441621 4.406378 2.451469 4.858858 5.824878 20 C 4.739304 4.810591 2.442033 4.682420 6.167716 21 C 4.904412 2.535389 3.620221 6.122284 5.429755 22 C 3.914605 4.574170 6.191596 4.755699 2.439139 23 C 5.071454 5.093526 2.798981 5.190293 6.526999 24 C 4.937444 5.543387 7.039907 5.328381 3.582640 25 C 5.643581 3.476210 4.234963 6.569860 6.144500 26 C 6.169197 6.689509 8.337943 6.600723 4.730887 27 C 5.212645 5.778023 7.045891 5.373672 4.116126 28 C 7.358905 7.810965 9.438494 7.674808 5.977202 29 C 6.574461 7.043262 8.314353 6.644247 5.501767 30 C 7.539532 7.971594 9.434578 7.699973 6.305959 31 C 8.913909 9.291662 10.732744 9.006043 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796541 1.093134 3.465572 4.139319 2.570714 34 H 2.763995 1.090055 2.831471 4.235992 3.112284 35 H 2.163328 4.173770 3.550870 1.090814 2.739575 36 H 2.172414 4.241509 2.706800 1.093046 3.441654 37 H 2.165123 4.702849 4.018022 1.093194 2.718948 38 H 3.220036 2.404581 2.743656 3.774722 3.745175 39 H 3.748192 3.875581 2.128541 3.623734 4.939884 40 H 5.154345 5.089974 3.427464 5.639890 6.465346 41 H 5.621761 5.719649 3.427543 5.384577 7.025899 42 H 5.094093 2.876374 3.923194 6.399897 5.613211 43 H 4.949478 5.453514 7.193317 5.796523 3.499383 44 H 6.491989 4.459097 5.035321 7.285574 6.982863 45 H 6.358065 6.876993 8.610091 6.906356 4.863035 46 H 4.554662 5.167891 6.194185 4.613953 3.703122 47 H 8.300483 8.719276 10.425319 8.649509 6.876044 48 H 7.036408 7.468471 8.560290 6.974910 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638271 6.819226 0.000000 19 C 1.385093 2.783140 7.997603 0.000000 20 C 2.757964 1.391392 8.153405 2.424611 0.000000 21 C 3.749303 4.310694 6.805453 4.513096 4.996264 22 C 6.654342 7.295800 1.373546 8.005632 8.559612 23 C 2.369243 2.387138 8.648402 1.387380 1.386452 24 C 7.910153 7.797607 1.470274 9.262302 9.166513 25 C 4.891050 4.357381 7.234422 5.566031 5.089729 26 C 9.125710 9.157972 2.511752 10.491468 10.523043 27 C 8.103131 7.571873 2.480184 9.406876 8.945055 28 C 10.318576 10.149669 3.780783 11.677297 11.528205 29 C 9.422753 8.738929 3.760231 10.709536 10.101962 30 C 10.458647 9.968728 4.274034 11.783292 11.343955 31 C 11.803164 11.185473 5.703488 13.113495 12.551174 32 H 2.739084 3.840407 4.309393 3.964937 4.806067 33 H 4.138074 4.493651 3.601893 5.471381 5.750681 34 H 2.892998 4.130126 4.760259 4.172769 5.125803 35 H 4.573127 3.844162 4.086317 5.594145 4.999551 36 H 3.385462 2.992909 5.344234 4.165919 3.840256 37 H 4.555327 4.623505 4.298508 5.515393 5.570457 38 H 4.028236 2.921362 4.919095 5.086804 4.241238 39 H 3.350485 1.084195 6.610219 3.867241 2.150577 40 H 2.153236 3.866448 8.647876 1.083359 3.410568 41 H 3.841984 2.166062 8.924244 3.399966 1.084112 42 H 3.673515 4.796427 7.078582 4.364069 5.360503 43 H 7.572296 8.335502 2.219037 8.912428 9.585640 44 H 5.780098 4.911272 7.940764 6.351317 5.550884 45 H 9.253181 9.552975 2.745354 10.620586 10.891493 46 H 7.335061 6.607443 2.664309 8.594669 7.969996 47 H 11.252823 11.181899 4.657736 12.619988 12.558914 48 H 9.759436 8.818168 4.628111 10.992019 10.148722 21 22 23 24 25 21 C 0.000000 22 C 6.867498 0.000000 23 C 5.063306 8.846820 0.000000 24 C 7.786037 2.540563 9.801304 0.000000 25 C 2.087619 7.659418 5.630162 7.912515 0.000000 26 C 8.847616 3.033576 11.104907 1.402817 9.047179 27 C 7.918509 3.774907 9.755230 1.402567 7.686561 28 C 9.873894 4.416549 12.207277 2.425100 9.858136 29 C 9.047824 4.958021 10.988550 2.425083 8.621257 30 C 9.970282 5.223013 12.161128 2.803999 9.669471 31 C 11.190966 6.628981 13.430970 4.233473 10.738336 32 H 4.946810 4.215610 4.831420 5.688060 6.037818 33 H 3.207412 3.818863 6.134440 4.615542 3.868706 34 H 2.649752 4.587619 5.116987 6.016647 4.136121 35 H 6.394344 4.860314 5.746439 4.886336 6.514142 36 H 6.149224 5.780918 4.332967 6.391110 6.576129 37 H 7.005723 4.634509 5.942481 5.357862 7.589634 38 H 3.681415 5.662934 5.141179 5.599663 3.149107 39 H 4.699357 7.278285 3.375277 7.419474 4.306504 40 H 5.019315 8.504634 2.161953 9.976480 6.308714 41 H 5.786036 9.433596 2.144037 9.841822 5.563814 42 H 1.081225 6.933358 5.151048 8.176011 3.147224 43 H 7.604780 1.080540 9.817457 2.949982 8.465617 44 H 3.132855 8.480297 6.223462 8.477166 1.081300 45 H 9.022506 2.738774 11.351461 2.164044 9.449597 46 H 7.295232 4.034306 8.845759 2.145320 6.955742 47 H 10.738629 5.079314 13.199933 3.408909 10.783015 48 H 9.357085 5.899339 11.139341 3.408915 8.699967 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413138 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810713 6.135810 8.077101 7.514722 8.391471 33 H 5.711232 4.899788 6.804191 6.136644 6.993287 34 H 7.054641 6.459524 8.268202 7.765183 8.588267 35 H 6.218232 4.678469 7.157656 5.863337 7.011497 36 H 7.681735 6.358319 8.739059 7.596695 8.708114 37 H 6.509757 5.556560 7.608116 6.806738 7.743817 38 H 6.931563 5.233723 7.778664 6.306067 7.511960 39 H 8.809196 7.014406 9.693004 8.088996 9.378343 40 H 11.146725 10.229919 12.381619 11.560016 12.577650 41 H 11.223112 9.490943 12.155837 10.570245 11.864576 42 H 9.169143 8.471552 10.276751 9.657606 10.504991 43 H 2.928294 4.320994 4.264207 5.322747 5.305435 44 H 9.610203 8.100072 10.308291 8.911168 9.992383 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308658 3.266094 0.000000 34 H 9.947911 2.613178 1.780647 0.000000 35 H 8.253522 3.059570 4.236409 4.734749 0.000000 36 H 9.986881 2.501907 4.709843 4.536121 1.776806 37 H 9.053667 2.480243 4.848699 4.879249 1.774771 38 H 8.676382 4.034271 2.581470 3.457318 3.469741 39 H 10.526385 4.294648 4.527794 4.586469 3.524149 40 H 13.934626 4.494937 6.149072 4.652560 6.469007 41 H 13.009056 5.783250 6.605272 6.127343 5.557038 42 H 11.772471 4.907603 3.594991 2.551399 6.828951 43 H 6.640989 5.149687 4.662019 5.370406 5.916750 44 H 10.962786 6.969922 4.761709 5.188188 7.111027 45 H 4.582912 6.844992 5.921213 7.079205 6.683538 46 H 4.601502 5.562978 4.407090 5.949266 3.821408 47 H 2.673087 8.957346 7.696087 9.110795 8.177099 48 H 2.675442 8.042473 6.624680 8.287386 6.081207 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977018 4.810022 0.000000 39 H 3.128243 4.679200 2.436519 0.000000 40 H 4.977234 6.168504 6.063159 4.950504 0.000000 41 H 4.501191 6.270259 4.793157 2.503315 4.298257 42 H 6.415357 7.181837 4.510657 5.360611 4.650381 43 H 6.817141 5.595822 6.657948 8.339771 9.342867 44 H 7.260022 8.336291 3.674933 4.696777 7.128534 45 H 7.993406 6.720384 7.462409 9.316079 11.186727 46 H 5.525581 4.944506 4.319006 5.993805 9.470400 47 H 9.725535 8.521657 8.810701 10.751651 13.286370 48 H 7.841930 7.221216 6.389141 8.062073 11.900645 41 42 43 44 45 41 H 0.000000 42 H 6.239348 0.000000 43 H 10.478922 7.598362 0.000000 44 H 5.837685 4.163681 9.288343 0.000000 45 H 11.662560 9.220926 2.269538 10.095478 0.000000 46 H 8.469993 7.913013 4.787390 7.344957 4.295206 47 H 13.207950 11.094185 4.716703 11.239955 2.456074 48 H 10.513079 10.057367 6.343998 8.869165 4.957936 46 47 48 46 H 0.000000 47 H 4.957703 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740798 0.0627391 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381448877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000001 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3507 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1476 494. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 -0.000000010 -0.000000966 -0.000000928 2 9 0.000000058 -0.000000815 -0.000000343 3 9 -0.000000142 0.000000141 -0.000000188 4 8 -0.000000137 0.000000412 -0.000000112 5 7 -0.000000386 -0.000000484 0.000000907 6 7 0.000000115 -0.000000134 -0.000000205 7 7 0.000000009 0.000000088 0.000000933 8 7 -0.000000043 -0.000000346 0.000001230 9 7 -0.000000167 0.000001024 0.000000182 10 6 0.000000239 -0.000000148 0.000000393 11 6 0.000000116 -0.000000009 -0.000000409 12 6 0.000000040 -0.000000373 0.000000148 13 6 -0.000000110 0.000000071 -0.000000381 14 6 0.000000114 0.000000142 -0.000000953 15 6 0.000000087 -0.000000163 -0.000000355 16 6 0.000000027 -0.000000494 0.000000216 17 6 -0.000000038 0.000000512 0.000000022 18 6 -0.000000058 -0.000000205 -0.000000430 19 6 -0.000000079 -0.000000314 -0.000000309 20 6 -0.000000313 0.000000438 0.000000082 21 6 0.000000245 -0.000000736 0.000001110 22 6 0.000000290 -0.000000738 -0.000000430 23 6 0.000000417 0.000000221 -0.000000224 24 6 0.000000089 -0.000000031 -0.000000318 25 6 -0.000000422 -0.000000006 0.000001805 26 6 0.000000218 -0.000000142 -0.000000444 27 6 -0.000000102 0.000000521 -0.000000134 28 6 -0.000000181 -0.000000028 -0.000000208 29 6 0.000000077 0.000000761 0.000000194 30 6 0.000000035 0.000000577 -0.000000154 31 6 -0.000000065 0.000000846 0.000000040 32 1 0.000000168 -0.000000505 -0.000000638 33 1 -0.000000064 -0.000000369 0.000000467 34 1 -0.000000044 -0.000000878 0.000000239 35 1 0.000000054 0.000000657 -0.000000728 36 1 0.000000059 0.000000420 -0.000000924 37 1 0.000000120 0.000000206 -0.000001248 38 1 0.000000015 0.000000536 0.000000523 39 1 -0.000000005 0.000000783 0.000000168 40 1 0.000000144 -0.000000673 -0.000000291 41 1 -0.000000069 0.000000878 0.000000094 42 1 -0.000000225 -0.000000974 0.000001090 43 1 0.000000213 -0.000001009 -0.000000591 44 1 -0.000000256 0.000000228 0.000001796 45 1 0.000000088 -0.000000646 -0.000000428 46 1 -0.000000041 0.000000687 -0.000000084 47 1 0.000000053 -0.000000133 -0.000000269 48 1 -0.000000134 0.000001171 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000509 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 0.000000071 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 79 DE= 4.00D-11 DEPred=-1.86D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00111 0.00278 0.00301 0.00370 0.00530 Eigenvalues --- 0.00579 0.00959 0.01285 0.01482 0.01507 Eigenvalues --- 0.01801 0.01926 0.02007 0.02051 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02166 0.02176 Eigenvalues --- 0.02190 0.02202 0.02207 0.02229 0.02242 Eigenvalues --- 0.02248 0.02263 0.02272 0.02290 0.02462 Eigenvalues --- 0.02506 0.02565 0.02874 0.03135 0.03889 Eigenvalues --- 0.04858 0.04918 0.05479 0.05608 0.05646 Eigenvalues --- 0.05702 0.05838 0.06260 0.06404 0.06514 Eigenvalues --- 0.06936 0.08212 0.08292 0.09325 0.12470 Eigenvalues --- 0.14429 0.15032 0.15321 0.15970 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16041 0.16075 0.16214 0.16754 0.17709 Eigenvalues --- 0.17909 0.18817 0.20037 0.22021 0.22186 Eigenvalues --- 0.22724 0.22985 0.23248 0.24037 0.24114 Eigenvalues --- 0.24495 0.24634 0.24786 0.24958 0.25048 Eigenvalues --- 0.25180 0.25788 0.25838 0.26452 0.27226 Eigenvalues --- 0.27377 0.28322 0.29091 0.29868 0.30998 Eigenvalues --- 0.32262 0.32948 0.33952 0.34454 0.34482 Eigenvalues --- 0.34506 0.34552 0.34829 0.34935 0.35226 Eigenvalues --- 0.35396 0.35421 0.35478 0.35519 0.35578 Eigenvalues --- 0.35627 0.35669 0.35943 0.35971 0.36067 Eigenvalues --- 0.36404 0.41368 0.42101 0.42374 0.42525 Eigenvalues --- 0.43039 0.44445 0.44944 0.45573 0.46357 Eigenvalues --- 0.46644 0.46890 0.47406 0.47596 0.47649 Eigenvalues --- 0.48394 0.49366 0.49973 0.51210 0.52440 Eigenvalues --- 0.53232 0.53944 0.55617 0.56836 0.61052 Eigenvalues --- 0.63517 0.66746 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-7.87960913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36977 0.63023 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 -0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 0.00000 2.49893 R14 2.55655 -0.00000 -0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 -0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 -0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 -0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 -0.00000 0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 -0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 -0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 -0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 -0.00000 0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 -0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 -0.00000 0.00000 2.04192 R40 2.65094 -0.00000 -0.00000 0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 -0.00000 0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 -0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 -0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 -0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 -0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 -0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 -0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 -0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93259 0.00000 -0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 -0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 -0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 -0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 -0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 -0.00000 -0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 -0.00000 0.00000 -0.00000 2.10414 A29 2.02875 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 -0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 -0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 -0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10984 -0.00000 -0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 0.00000 0.00000 -0.00000 0.00000 2.04138 A41 2.15885 -0.00000 -0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 -0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 -0.00000 -0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 0.00000 0.00000 -0.00000 0.00000 2.07469 A47 2.20897 -0.00000 -0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 A49 2.11130 -0.00000 -0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 -0.00000 0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 -0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25230 -0.00000 -0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 -0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 -0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 -0.00000 0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 -0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 -0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 -0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 -0.00000 0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 -0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.640975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735716 2.573462 2 9 0 -3.567713 -1.080798 1.756223 3 9 0 -7.015167 -1.102653 -1.407328 4 8 0 -0.869542 0.254833 -1.276632 5 7 0 -2.101411 2.039942 0.701052 6 7 0 1.542116 -1.029969 0.243578 7 7 0 -1.792105 2.733223 -0.416296 8 7 0 -3.458182 3.759795 0.705533 9 7 0 8.625534 0.996979 -1.659491 10 6 0 -1.554068 -0.222830 -0.148143 11 6 0 -0.890935 -1.577609 0.259576 12 6 0 -1.412762 0.801642 1.002528 13 6 0 -3.035296 -0.462274 -0.472182 14 6 0 -0.803687 -2.531197 -0.935093 15 6 0 0.471256 -1.400490 0.875064 16 6 0 -3.968250 -0.876542 0.479098 17 6 0 -3.517115 -0.278015 -1.770391 18 6 0 2.642940 -0.980769 1.068929 19 6 0 -5.306171 -1.098198 0.197462 20 6 0 -4.851313 -0.488163 -2.104646 21 6 0 -3.097130 2.664162 1.351998 22 6 0 2.394492 -1.330957 2.373639 23 6 0 -5.726276 -0.895029 -1.109082 24 6 0 3.935802 -0.567074 0.504066 25 6 0 -2.635846 3.752549 -0.368695 26 6 0 5.120707 -0.612717 1.253607 27 6 0 3.993193 -0.111762 -0.821299 28 6 0 6.326434 -0.211332 0.702657 29 6 0 5.194616 0.291298 -1.382628 30 6 0 6.371499 0.245306 -0.622803 31 6 0 7.614123 0.659716 -1.195120 32 1 0 -1.539169 -2.019391 1.023187 33 1 0 -0.350882 1.020549 1.141927 34 1 0 -1.825744 0.413262 1.933564 35 1 0 -0.142109 -2.116931 -1.697048 36 1 0 -1.792074 -2.691359 -1.373487 37 1 0 -0.407294 -3.498351 -0.614842 38 1 0 -1.043316 1.214368 -1.337380 39 1 0 -2.808361 0.031738 -2.530127 40 1 0 -5.993344 -1.417629 0.971688 41 1 0 -5.213283 -0.341967 -3.116034 42 1 0 -3.514929 2.294123 2.278044 43 1 0 3.077213 -1.367811 3.210360 44 1 0 -2.648508 4.514069 -1.136248 45 1 0 5.108011 -0.972562 2.277365 46 1 0 3.076936 -0.078976 -1.400274 47 1 0 7.237935 -0.251487 1.289550 48 1 0 5.229506 0.643822 -2.408109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434420 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623873 4.273435 6.295122 0.000000 5 N 5.083534 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329262 8.715381 3.126954 4.786326 7 N 5.943738 4.734910 6.555644 2.780956 1.350842 8 N 7.164156 4.954521 6.384335 4.786940 2.190603 9 N 9.356668 12.831973 15.783015 9.531727 11.033008 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680469 2.958961 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121491 6.391106 2.807659 5.025572 15 C 1.752094 4.146313 7.832276 3.027809 4.299473 16 C 5.225329 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249368 9.971245 4.400670 5.636390 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671747 21 C 5.965247 3.795994 6.095391 4.204368 1.343442 22 C 1.713746 5.999306 10.143448 5.147147 5.862905 23 C 7.489790 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624602 11.129420 5.190158 6.579003 25 C 7.083941 5.361426 6.620438 4.022213 2.088780 26 C 4.709848 8.715524 12.433827 6.560322 7.713683 27 C 4.973597 8.046735 11.068391 4.897745 6.640149 28 C 6.084225 9.987999 13.536795 7.477764 8.723348 29 C 6.292200 9.408159 12.289122 6.065194 7.786622 30 C 6.770532 10.305642 13.477214 7.270505 8.761479 31 C 8.196128 11.695011 14.736591 8.493712 9.994603 32 H 2.772038 2.352295 6.060888 3.302977 4.110726 33 H 3.292275 3.891147 7.444420 2.589354 2.073134 34 H 3.408387 2.301765 6.355287 3.353323 2.059409 35 H 4.377548 4.973270 6.953533 2.516182 5.183564 36 H 4.786382 3.942320 5.459472 3.088768 5.175385 37 H 3.819862 4.631928 7.073286 3.839013 5.939216 38 H 5.213675 4.605513 6.405973 0.977034 2.440562 39 H 6.462998 4.493011 4.499416 2.319491 3.869519 40 H 6.929776 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470592 42 H 5.868735 3.415431 6.113241 4.877755 2.132966 43 H 2.449011 6.808225 11.101778 6.192168 6.687866 44 H 8.019496 6.365050 7.119604 4.617956 3.129902 45 H 4.442810 8.692036 12.671437 7.061765 7.970929 46 H 4.898034 7.424182 10.143890 3.962499 5.976676 47 H 6.786612 10.847468 14.530951 8.518969 9.634332 48 H 7.114954 9.884688 12.409019 6.215299 8.084453 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939612 2.255696 0.000000 9 N 7.609533 10.634250 12.619139 0.000000 10 C 3.223549 2.977720 4.496188 10.363223 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558386 2.426513 3.608685 10.387102 1.547111 13 C 4.667685 3.429263 4.403602 11.811607 1.535048 14 C 3.024193 5.381472 7.022434 10.093710 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556516 16 C 5.517530 4.309030 4.669803 12.910733 2.578574 17 C 5.497029 3.725156 4.736832 12.209907 2.547212 18 C 1.376750 5.972374 7.734901 6.866381 4.435156 19 C 6.848782 5.234993 5.222384 14.210223 3.868332 20 C 6.832543 4.752537 5.280442 13.565736 3.843193 21 C 6.033058 2.198800 1.322379 12.217585 3.600858 22 C 2.313937 6.467526 7.934237 7.778901 4.814401 23 C 7.394417 5.396467 5.486753 14.486445 4.333887 24 C 2.451910 6.674424 8.569327 5.396371 5.539183 25 C 6.379868 1.324081 1.352869 11.665247 4.125836 26 C 3.741734 7.859443 9.644510 4.833329 6.831510 27 C 2.825747 6.459693 8.534820 4.836368 5.589058 28 C 4.875512 8.708222 10.559761 3.510786 7.926304 29 C 4.210825 7.463985 9.553104 3.513664 6.879900 30 C 5.069505 8.536791 10.523247 2.592375 7.953556 31 C 6.464841 9.663494 11.654137 1.162900 9.269886 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931739 2.727349 4.165239 9.403432 2.158223 34 H 4.035027 3.302301 3.920739 11.067067 2.193609 35 H 2.790005 5.280796 7.162726 9.304269 2.824952 36 H 4.061026 5.508384 6.979658 11.054962 2.766180 37 H 3.260367 6.386675 7.983231 10.143533 3.501704 38 H 3.771065 1.927693 4.060082 9.676656 1.934087 39 H 5.267571 3.577579 4.978972 11.507547 2.704053 40 H 7.580473 6.066834 5.770927 15.048754 4.731673 41 H 7.575998 5.333839 5.874454 13.979526 4.713006 42 H 6.384539 3.228064 2.150396 12.828780 4.008292 43 H 3.357448 7.326757 8.676282 7.751874 5.834319 44 H 7.085308 2.103133 2.148642 11.821493 4.961084 45 H 4.105508 8.282527 9.911887 5.634794 7.129409 46 H 2.441784 5.708260 7.866279 5.657898 4.799450 47 H 5.843154 9.662299 11.438460 3.490120 8.908821 48 H 4.840441 7.591834 9.740635 3.495447 7.202459 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840870 4.487819 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430589 5.906456 4.277753 2.220352 19 C 4.441622 4.406377 2.451469 4.858862 5.824877 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093524 2.798980 5.190299 6.527000 24 C 4.937444 5.543374 7.039904 5.328388 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144496 26 C 6.169194 6.689520 8.337947 6.600713 4.730885 27 C 5.212648 5.777976 7.045878 5.373701 4.116128 28 C 7.358903 7.810967 9.438496 7.674804 5.977201 29 C 6.574465 7.043215 8.314339 6.644276 5.501768 30 C 7.539533 7.971570 9.434571 7.699986 6.305959 31 C 8.913910 9.291634 10.732736 9.006057 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831465 4.235992 3.112286 35 H 2.163328 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154344 5.089974 3.427464 5.639893 6.465344 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923202 6.399906 5.613215 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035333 7.285575 6.982858 45 H 6.358058 6.877026 8.610101 6.906330 4.863030 46 H 4.554669 5.167818 6.194162 4.614002 3.703125 47 H 8.300481 8.719290 10.425325 8.649497 6.876042 48 H 7.036413 7.468406 8.560269 6.974951 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749319 4.310696 6.805443 4.513111 4.996268 22 C 6.654342 7.295806 1.373546 8.005632 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797608 1.470274 9.262299 9.166515 25 C 4.891067 4.357388 7.234407 5.566050 5.089740 26 C 9.125711 9.157978 2.511752 10.491469 10.523049 27 C 8.103116 7.571865 2.480184 9.406865 8.945051 28 C 10.318576 10.149674 3.780782 11.677297 11.528209 29 C 9.422738 8.738921 3.760231 10.709525 10.101958 30 C 10.458639 9.968727 4.274034 11.783285 11.343956 31 C 11.803155 11.185471 5.703488 13.113488 12.551174 32 H 2.739082 3.840408 4.309393 3.964937 4.806068 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892991 4.130119 4.760257 4.172761 5.125795 35 H 4.573131 3.844172 4.086317 5.594151 4.999562 36 H 3.385465 2.992913 5.344236 4.165924 3.840262 37 H 4.555325 4.623510 4.298515 5.515393 5.570462 38 H 4.028242 2.921368 4.919088 5.086811 4.241244 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841985 2.166063 8.924249 3.399966 1.084112 42 H 3.673530 4.796428 7.078575 4.364082 5.360504 43 H 7.572297 8.335508 2.219037 8.912428 9.585645 44 H 5.780116 4.911281 7.940747 6.351338 5.550898 45 H 9.253188 9.552985 2.745352 10.620592 10.891501 46 H 7.335039 6.607429 2.664310 8.594653 7.969988 47 H 11.252827 11.181907 4.657736 12.619991 12.558921 48 H 9.759415 8.818155 4.628111 10.992003 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786013 2.540563 9.801303 0.000000 25 C 2.087619 7.659421 5.630178 7.912485 0.000000 26 C 8.847624 3.033577 11.104910 1.402817 9.047183 27 C 7.918437 3.774905 9.755224 1.402566 7.686476 28 C 9.873888 4.416549 12.207279 2.425100 9.858125 29 C 9.047746 4.958018 10.988543 2.425083 8.621164 30 C 9.970237 5.223012 12.161126 2.803999 9.669415 31 C 11.190914 6.628980 13.430967 4.233473 10.738271 32 H 4.946819 4.215609 4.831420 5.688060 6.037824 33 H 3.207409 3.818871 6.134439 4.615525 3.868703 34 H 2.649754 4.587631 5.116978 6.016638 4.136121 35 H 6.394347 4.860308 5.746448 4.886340 6.514142 36 H 6.149231 5.780915 4.332974 6.391115 6.576132 37 H 7.005728 4.634504 5.942484 5.357875 7.589636 38 H 3.681413 5.662938 5.141186 5.599649 3.149105 39 H 4.699354 7.278292 3.375277 7.419476 4.306504 40 H 5.019333 8.504632 2.161953 9.976475 6.308736 41 H 5.786037 9.433602 2.144037 9.841826 5.563821 42 H 1.081225 6.933369 5.151054 8.175992 3.147224 43 H 7.604789 1.080540 9.817459 2.949981 8.465623 44 H 3.132855 8.480299 6.223482 8.477132 1.081300 45 H 9.022549 2.738776 11.351467 2.164044 9.449637 46 H 7.295128 4.034304 8.845749 2.145321 6.955618 47 H 10.738643 5.079315 13.199937 3.408909 10.783025 48 H 9.356978 5.899336 11.139331 3.408914 8.699837 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721030 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711244 4.899731 6.804192 6.136590 6.993259 34 H 7.054654 6.459484 8.268207 7.765144 8.588248 35 H 6.218220 4.678500 7.157649 5.863367 7.011509 36 H 7.681725 6.358344 8.739054 7.596720 8.708125 37 H 6.509745 5.556608 7.608113 6.806786 7.743840 38 H 6.931567 5.233677 7.778662 6.306021 7.511935 39 H 8.809204 7.014400 9.693010 8.088990 9.378343 40 H 11.146725 10.229907 12.381617 11.560003 12.577642 41 H 11.223119 9.490943 12.155843 10.570245 11.864580 42 H 9.169154 8.471487 10.276749 9.657536 10.504952 43 H 2.928297 4.320990 4.264207 5.322742 5.305432 44 H 9.610204 8.099981 10.308276 8.911065 9.992321 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308628 3.266092 0.000000 34 H 9.947889 2.613180 1.780647 0.000000 35 H 8.253535 3.059570 4.236407 4.734748 0.000000 36 H 9.986894 2.501909 4.709841 4.536120 1.776806 37 H 9.053695 2.480242 4.848698 4.879250 1.774771 38 H 8.676355 4.034271 2.581471 3.457316 3.469739 39 H 10.526385 4.294650 4.527795 4.586461 3.524159 40 H 13.934618 4.494935 6.149070 4.652553 6.469012 41 H 13.009059 5.783252 6.605272 6.127334 5.557051 42 H 11.772424 4.907615 3.594989 2.551402 6.828958 43 H 6.640985 5.149686 4.662029 5.370420 5.916745 44 H 10.962714 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844984 5.921251 7.079241 6.683510 46 H 4.601502 5.562985 4.407003 5.949205 3.821464 47 H 2.673087 8.957343 7.696103 9.110813 8.177084 48 H 2.675442 8.042478 6.624606 8.287329 6.081252 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679206 2.436523 0.000000 40 H 4.977238 6.168503 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793163 2.503316 4.298257 42 H 6.415367 7.181847 4.510657 5.360608 4.650398 43 H 6.817139 5.595816 6.657953 8.339778 9.342865 44 H 7.260024 8.336292 3.674931 4.696779 7.128559 45 H 7.993381 6.720346 7.462430 9.316090 11.186731 46 H 5.525624 4.944582 4.318931 5.993792 9.470383 47 H 9.725523 8.521641 8.810709 10.751660 13.286371 48 H 7.841968 7.221283 6.389075 8.062062 11.900629 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478928 7.598375 0.000000 44 H 5.837697 4.163681 9.288347 0.000000 45 H 11.662568 9.220972 2.269546 10.095516 0.000000 46 H 8.469989 7.912920 4.787384 7.344826 4.295206 47 H 13.207959 11.094202 4.716704 11.239962 2.456075 48 H 10.513077 10.057269 6.343991 8.869021 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381999223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3017. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3017. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000172 -0.000000907 -0.000000599 2 9 0.000000112 -0.000000839 -0.000000201 3 9 -0.000000003 0.000000160 -0.000000175 4 8 -0.000000048 0.000000420 0.000000175 5 7 -0.000000232 -0.000000289 0.000000950 6 7 0.000000048 -0.000000013 -0.000000412 7 7 -0.000000079 0.000000084 0.000001014 8 7 -0.000000202 -0.000000567 0.000001683 9 7 -0.000000123 0.000001023 0.000000162 10 6 -0.000000037 -0.000000033 -0.000000036 11 6 0.000000050 -0.000000146 -0.000000557 12 6 0.000000020 -0.000000498 0.000000378 13 6 -0.000000011 0.000000013 -0.000000051 14 6 0.000000088 0.000000319 -0.000000881 15 6 0.000000104 -0.000000304 -0.000000498 16 6 0.000000083 -0.000000347 -0.000000293 17 6 -0.000000006 0.000000468 0.000000090 18 6 0.000000082 -0.000000262 -0.000000410 19 6 0.000000036 -0.000000353 -0.000000204 20 6 -0.000000006 0.000000539 -0.000000023 21 6 -0.000000123 -0.000000627 0.000001106 22 6 0.000000098 -0.000000774 -0.000000489 23 6 -0.000000002 0.000000107 -0.000000096 24 6 0.000000068 0.000000014 -0.000000284 25 6 -0.000000142 -0.000000017 0.000001408 26 6 0.000000044 -0.000000203 -0.000000324 27 6 -0.000000024 0.000000490 -0.000000129 28 6 0.000000016 0.000000063 -0.000000216 29 6 -0.000000056 0.000000753 -0.000000016 30 6 -0.000000046 0.000000546 -0.000000069 31 6 -0.000000032 0.000000839 0.000000045 32 1 0.000000132 -0.000000462 -0.000000652 33 1 -0.000000016 -0.000000438 0.000000422 34 1 0.000000034 -0.000000797 0.000000238 35 1 0.000000045 0.000000606 -0.000000730 36 1 0.000000105 0.000000412 -0.000000898 37 1 0.000000157 0.000000198 -0.000001241 38 1 -0.000000102 0.000000433 0.000000511 39 1 -0.000000097 0.000000786 0.000000131 40 1 0.000000095 -0.000000664 -0.000000314 41 1 -0.000000084 0.000000882 0.000000054 42 1 -0.000000025 -0.000001000 0.000000919 43 1 0.000000159 -0.000001032 -0.000000559 44 1 -0.000000269 0.000000309 0.000001752 45 1 0.000000109 -0.000000573 -0.000000467 46 1 -0.000000042 0.000000655 -0.000000086 47 1 0.000000053 -0.000000106 -0.000000253 48 1 -0.000000105 0.000001132 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001752 RMS 0.000000493 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 0.000000026 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 80 DE= -5.37D-11 DEPred=-3.64D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00098 0.00243 0.00308 0.00360 0.00532 Eigenvalues --- 0.00617 0.00960 0.01304 0.01482 0.01516 Eigenvalues --- 0.01799 0.01928 0.02013 0.02052 0.02064 Eigenvalues --- 0.02126 0.02134 0.02163 0.02166 0.02176 Eigenvalues --- 0.02191 0.02202 0.02205 0.02230 0.02244 Eigenvalues --- 0.02252 0.02265 0.02276 0.02292 0.02461 Eigenvalues --- 0.02506 0.02566 0.02876 0.03131 0.03894 Eigenvalues --- 0.04885 0.04917 0.05492 0.05612 0.05664 Eigenvalues --- 0.05718 0.05836 0.06246 0.06429 0.06520 Eigenvalues --- 0.06934 0.08224 0.08299 0.09332 0.12496 Eigenvalues --- 0.14496 0.15087 0.15327 0.15974 0.15993 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16042 0.16077 0.16224 0.16774 0.17711 Eigenvalues --- 0.17919 0.18823 0.19904 0.22019 0.22201 Eigenvalues --- 0.22729 0.23002 0.23284 0.24039 0.24123 Eigenvalues --- 0.24499 0.24633 0.24799 0.24966 0.25051 Eigenvalues --- 0.25162 0.25790 0.25840 0.26452 0.27271 Eigenvalues --- 0.27417 0.28342 0.29114 0.29881 0.31047 Eigenvalues --- 0.32305 0.32948 0.33945 0.34458 0.34481 Eigenvalues --- 0.34526 0.34553 0.34837 0.34958 0.35233 Eigenvalues --- 0.35395 0.35421 0.35480 0.35520 0.35586 Eigenvalues --- 0.35637 0.35673 0.35946 0.35969 0.36064 Eigenvalues --- 0.36395 0.41418 0.42128 0.42398 0.42599 Eigenvalues --- 0.43041 0.44430 0.44995 0.45585 0.46374 Eigenvalues --- 0.46641 0.47021 0.47440 0.47618 0.47663 Eigenvalues --- 0.48408 0.49380 0.50000 0.51231 0.52598 Eigenvalues --- 0.53243 0.54026 0.55675 0.56856 0.61246 Eigenvalues --- 0.63653 0.66748 1.26627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.28433930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68950 0.31050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 -0.00000 0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 -0.00000 0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 -0.00000 0.00000 -0.00000 1.84633 R7 2.55272 0.00000 -0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 -0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 0.00000 2.53874 R10 2.45141 0.00000 -0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 0.00000 2.60168 R12 2.50215 0.00000 -0.00000 0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 -0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 -0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 -0.00000 0.00000 2.92362 R18 2.90082 -0.00000 -0.00000 0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 -0.00000 0.00000 -0.00000 2.89330 R20 2.84450 0.00000 -0.00000 0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 -0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 -0.00000 0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 0.00000 2.06134 R27 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 -0.00000 0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 -0.00000 0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 -0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 -0.00000 0.00000 -0.00000 -0.00090 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=-6.023011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735711 2.573461 2 9 0 -3.567714 -1.080802 1.756221 3 9 0 -7.015165 -1.102654 -1.407335 4 8 0 -0.869541 0.254840 -1.276629 5 7 0 -2.101416 2.039942 0.701059 6 7 0 1.542117 -1.029967 0.243576 7 7 0 -1.792110 2.733226 -0.416286 8 7 0 -3.458191 3.759790 0.705544 9 7 0 8.625539 0.996963 -1.659496 10 6 0 -1.554068 -0.222827 -0.148141 11 6 0 -0.890934 -1.577607 0.259574 12 6 0 -1.412765 0.801642 1.002533 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803684 -2.531192 -0.935097 15 6 0 0.471257 -1.400487 0.875063 16 6 0 -3.968250 -0.876544 0.479095 17 6 0 -3.517114 -0.278010 -1.770392 18 6 0 2.642941 -0.980767 1.068928 19 6 0 -5.306171 -1.098201 0.197457 20 6 0 -4.851311 -0.488159 -2.104649 21 6 0 -3.097137 2.664157 1.352005 22 6 0 2.394492 -1.330952 2.373639 23 6 0 -5.726274 -0.895029 -1.109086 24 6 0 3.935804 -0.567073 0.504064 25 6 0 -2.635855 3.752550 -0.368684 26 6 0 5.120705 -0.612698 1.253612 27 6 0 3.993199 -0.111784 -0.821307 28 6 0 6.326433 -0.211318 0.702661 29 6 0 5.194623 0.291272 -1.382637 30 6 0 6.371502 0.245298 -0.622807 31 6 0 7.614128 0.659704 -1.195125 32 1 0 -1.539168 -2.019390 1.023184 33 1 0 -0.350885 1.020551 1.141932 34 1 0 -1.825746 0.413258 1.933567 35 1 0 -0.142108 -2.116923 -1.697051 36 1 0 -1.792071 -2.691354 -1.373491 37 1 0 -0.407290 -3.498345 -0.614848 38 1 0 -1.043317 1.214375 -1.337374 39 1 0 -2.808359 0.031746 -2.530126 40 1 0 -5.993343 -1.417635 0.971682 41 1 0 -5.213280 -0.341961 -3.116036 42 1 0 -3.514936 2.294114 2.278050 43 1 0 3.077212 -1.367807 3.210360 44 1 0 -2.648517 4.514072 -1.136235 45 1 0 5.108006 -0.972524 2.277377 46 1 0 3.076944 -0.079011 -1.400287 47 1 0 7.237931 -0.251457 1.289560 48 1 0 5.229516 0.643779 -2.408124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623870 4.273435 6.295122 0.000000 5 N 5.083529 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126955 4.786331 7 N 5.943734 4.734909 6.555643 2.780957 1.350842 8 N 7.164151 4.954519 6.384331 4.786940 2.190603 9 N 9.356668 12.831978 15.783016 9.531731 11.033022 10 C 3.868396 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680464 2.958961 6.389107 2.405964 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917139 14 C 3.915308 4.121490 6.391104 2.807659 5.025572 15 C 1.752095 4.146314 7.832276 3.027808 4.299473 16 C 5.225328 1.353957 3.590743 3.736922 3.469903 17 C 6.255216 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249369 9.971246 4.400669 5.636393 19 C 6.528650 2.335011 2.344363 4.866963 4.513536 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965241 3.795992 6.095389 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147145 5.862903 23 C 7.489789 3.592197 1.339141 4.993808 5.003027 24 C 3.981609 7.624605 11.129421 5.190159 6.579009 25 C 7.083936 5.361425 6.620435 4.022214 2.088780 26 C 4.709848 8.715525 12.433826 6.560320 7.713679 27 C 4.973598 8.046742 11.068393 4.897752 6.640169 28 C 6.084225 9.988000 13.536794 7.477763 8.723348 29 C 6.292201 9.408165 12.289124 6.065201 7.786644 30 C 6.770533 10.305646 13.477215 7.270508 8.761490 31 C 8.196128 11.695016 14.736592 8.493715 9.994616 32 H 2.772039 2.352295 6.060889 3.302977 4.110725 33 H 3.292270 3.891147 7.444420 2.589354 2.073134 34 H 3.408382 2.301765 6.355288 3.353323 2.059409 35 H 4.377550 4.973270 6.953530 2.516182 5.183565 36 H 4.786384 3.942319 5.459471 3.088770 5.175385 37 H 3.819865 4.631928 7.073286 3.839013 5.939216 38 H 5.213671 4.605513 6.405972 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319491 3.869519 40 H 6.929776 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754751 5.470592 42 H 5.868730 3.415428 6.113239 4.877755 2.132966 43 H 2.449010 6.808226 11.101778 6.192165 6.687864 44 H 8.019491 6.365048 7.119601 4.617957 3.129902 45 H 4.442810 8.692033 12.671436 7.061760 7.970915 46 H 4.898034 7.424191 10.143893 3.962512 5.976707 47 H 6.786612 10.847468 14.530950 8.518965 9.634326 48 H 7.114955 9.884696 12.409022 6.215309 8.084483 6 7 8 9 10 6 N 0.000000 7 N 5.070909 0.000000 8 N 6.939616 2.255696 0.000000 9 N 7.609533 10.634265 12.619158 0.000000 10 C 3.223551 2.977720 4.496188 10.363227 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558390 2.426513 3.608685 10.387112 1.547112 13 C 4.667686 3.429263 4.403600 11.811610 1.535048 14 C 3.024191 5.381472 7.022433 10.093705 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556515 16 C 5.517531 4.309029 4.669800 12.910737 2.578574 17 C 5.497029 3.725155 4.736831 12.209909 2.547212 18 C 1.376750 5.972377 7.734904 6.866381 4.435157 19 C 6.848783 5.234992 5.222381 14.210226 3.868332 20 C 6.832543 4.752536 5.280439 13.565737 3.843193 21 C 6.033063 2.198800 1.322379 12.217602 3.600858 22 C 2.313937 6.467524 7.934236 7.778902 4.814400 23 C 7.394418 5.396466 5.486750 14.486446 4.333887 24 C 2.451910 6.674431 8.569335 5.396371 5.539185 25 C 6.379873 1.324081 1.352869 11.665266 4.125836 26 C 3.741735 7.859439 9.644506 4.833329 6.831509 27 C 2.825746 6.459716 8.534845 4.836368 5.589065 28 C 4.875513 8.708222 10.559762 3.510786 7.926304 29 C 4.210825 7.464008 9.553131 3.513664 6.879906 30 C 5.069505 8.536803 10.523262 2.592375 7.953560 31 C 6.464841 9.663509 11.654155 1.162900 9.269889 32 H 3.328823 4.972265 6.097744 10.936929 2.144730 33 H 2.931744 2.727349 4.165240 9.403443 2.158223 34 H 4.035030 3.302301 3.920739 11.067076 2.193609 35 H 2.790004 5.280796 7.162725 9.304264 2.824952 36 H 4.061025 5.508385 6.979656 11.054957 2.766180 37 H 3.260364 6.386676 7.983230 10.143525 3.501704 38 H 3.771067 1.927694 4.060083 9.676663 1.934087 39 H 5.267571 3.577579 4.978971 11.507548 2.704053 40 H 7.580474 6.066832 5.770923 15.048757 4.731673 41 H 7.575998 5.333838 5.874451 13.979526 4.713006 42 H 6.384543 3.228064 2.150396 12.828796 4.008291 43 H 3.357448 7.326755 8.676281 7.751875 5.834318 44 H 7.085313 2.103133 2.148642 11.821514 4.961084 45 H 4.105510 8.282513 9.911871 5.634793 7.129405 46 H 2.441782 5.708295 7.866316 5.657898 4.799461 47 H 5.843155 9.662293 11.438453 3.490120 8.908819 48 H 4.840440 7.591867 9.740674 3.495447 7.202468 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487820 17 C 3.564623 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430592 5.906457 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858860 5.824877 20 C 4.739307 4.810588 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429755 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543378 7.039905 5.328386 3.582639 25 C 5.643583 3.476210 4.234972 6.569861 6.144496 26 C 6.169195 6.689517 8.337946 6.600717 4.730886 27 C 5.212648 5.777991 7.045882 5.373692 4.116127 28 C 7.358904 7.810967 9.438495 7.674806 5.977201 29 C 6.574464 7.043230 8.314344 6.644267 5.501768 30 C 7.539533 7.971578 9.434574 7.699982 6.305959 31 C 8.913910 9.291644 10.732739 9.006053 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831465 4.235992 3.112286 35 H 2.163328 4.173769 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743661 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623739 4.939887 40 H 5.154344 5.089974 3.427464 5.639891 6.465345 41 H 5.621765 5.719646 3.427543 5.384585 7.025903 42 H 5.094100 2.876376 3.923200 6.399904 5.613215 43 H 4.949479 5.453522 7.193321 5.796520 3.499383 44 H 6.491990 4.459096 5.035331 7.285575 6.982859 45 H 6.358061 6.877016 8.610098 6.906339 4.863032 46 H 4.554667 5.167841 6.194170 4.613987 3.703124 47 H 8.300481 8.719286 10.425323 8.649501 6.876043 48 H 7.036411 7.468427 8.560276 6.974938 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819229 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749316 4.310695 6.805446 4.513109 4.996266 22 C 6.654342 7.295805 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797608 1.470274 9.262300 9.166515 25 C 4.891065 4.357387 7.234411 5.566048 5.089738 26 C 9.125711 9.157977 2.511752 10.491469 10.523048 27 C 8.103121 7.571868 2.480184 9.406868 8.945053 28 C 10.318576 10.149673 3.780782 11.677297 11.528208 29 C 9.422743 8.738924 3.760231 10.709529 10.101960 30 C 10.458642 9.968728 4.274034 11.783288 11.343957 31 C 11.803158 11.185472 5.703488 13.113490 12.551175 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138074 4.493651 3.601888 5.471380 5.750681 34 H 2.892992 4.130119 4.760259 4.172762 5.125796 35 H 4.573130 3.844170 4.086318 5.594149 4.999560 36 H 3.385463 2.992913 5.344235 4.165922 3.840261 37 H 4.555325 4.623509 4.298513 5.515393 5.570462 38 H 4.028242 2.921367 4.919089 5.086810 4.241243 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673527 4.796427 7.078578 4.364079 5.360502 43 H 7.572297 8.335507 2.219037 8.912428 9.585644 44 H 5.780114 4.911279 7.940751 6.351336 5.550895 45 H 9.253186 9.552983 2.745353 10.620590 10.891499 46 H 7.335046 6.607434 2.664310 8.594659 7.969991 47 H 11.252826 11.181905 4.657736 12.619990 12.558919 48 H 9.759422 8.818160 4.628111 10.992009 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063313 8.846822 0.000000 24 C 7.786020 2.540563 9.801304 0.000000 25 C 2.087619 7.659420 5.630175 7.912492 0.000000 26 C 8.847620 3.033576 11.104910 1.402817 9.047179 27 C 7.918459 3.774906 9.755226 1.402566 7.686501 28 C 9.873889 4.416549 12.207278 2.425100 9.858125 29 C 9.047770 4.958019 10.988546 2.425083 8.621191 30 C 9.970250 5.223012 12.161127 2.803999 9.669430 31 C 11.190929 6.628980 13.430969 4.233473 10.738289 32 H 4.946818 4.215609 4.831421 5.688060 6.037823 33 H 3.207409 3.818869 6.134439 4.615531 3.868703 34 H 2.649753 4.587629 5.116979 6.016642 4.136121 35 H 6.394346 4.860310 5.746446 4.886339 6.514142 36 H 6.149229 5.780916 4.332972 6.391114 6.576131 37 H 7.005727 4.634505 5.942484 5.357872 7.589636 38 H 3.681414 5.662936 5.141185 5.599652 3.149106 39 H 4.699353 7.278291 3.375277 7.419477 4.306503 40 H 5.019330 8.504633 2.161953 9.976476 6.308733 41 H 5.786035 9.433601 2.144037 9.841826 5.563819 42 H 1.081225 6.933367 5.151052 8.175998 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465621 44 H 3.132855 8.480298 6.223479 8.477140 1.081300 45 H 9.022535 2.738776 11.351465 2.164044 9.449621 46 H 7.295161 4.034305 8.845753 2.145321 6.955655 47 H 10.738638 5.079315 13.199936 3.408909 10.783019 48 H 9.357011 5.899337 11.139335 3.408914 8.699876 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810711 6.135812 8.077099 7.514724 8.391472 33 H 5.711241 4.899750 6.804192 6.136608 6.993268 34 H 7.054651 6.459498 8.268207 7.765158 8.588255 35 H 6.218224 4.678490 7.157652 5.863357 7.011506 36 H 7.681729 6.358336 8.739056 7.596712 8.708122 37 H 6.509750 5.556593 7.608115 6.806771 7.743834 38 H 6.931564 5.233691 7.778661 6.306034 7.511942 39 H 8.809202 7.014403 9.693009 8.088993 9.378343 40 H 11.146725 10.229911 12.381618 11.560007 12.577644 41 H 11.223118 9.490944 12.155842 10.570246 11.864579 42 H 9.169151 8.471508 10.276750 9.657558 10.504965 43 H 2.928296 4.320991 4.264207 5.322743 5.305433 44 H 9.610200 8.100007 10.308277 8.911094 9.992336 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308638 3.266092 0.000000 34 H 9.947897 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236408 4.734748 0.000000 36 H 9.986891 2.501908 4.709841 4.536120 1.776806 37 H 9.053687 2.480242 4.848698 4.879249 1.774771 38 H 8.676362 4.034271 2.581471 3.457317 3.469739 39 H 10.526386 4.294650 4.527795 4.586462 3.524158 40 H 13.934621 4.494935 6.149071 4.652554 6.469010 41 H 13.009059 5.783253 6.605272 6.127335 5.557049 42 H 11.772438 4.907613 3.594989 2.551402 6.828956 43 H 6.640986 5.149686 4.662027 5.370418 5.916746 44 H 10.962732 6.969926 4.761706 5.188189 7.111026 45 H 4.582913 6.844987 5.921239 7.079231 6.683519 46 H 4.601502 5.562983 4.407032 5.949226 3.821446 47 H 2.673087 8.957344 7.696098 9.110809 8.177089 48 H 2.675442 8.042477 6.624631 8.287348 6.081237 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679206 2.436522 0.000000 40 H 4.977236 6.168502 6.063165 4.950504 0.000000 41 H 4.501198 6.270266 4.793163 2.503316 4.298257 42 H 6.415365 7.181845 4.510657 5.360608 4.650395 43 H 6.817139 5.595817 6.657951 8.339777 9.342866 44 H 7.260024 8.336292 3.674932 4.696778 7.128556 45 H 7.993390 6.720359 7.462422 9.316087 11.186729 46 H 5.525610 4.944558 4.318954 5.993797 9.470389 47 H 9.725527 8.521647 8.810705 10.751658 13.286370 48 H 7.841956 7.221262 6.389095 8.062066 11.900634 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598374 0.000000 44 H 5.837695 4.163681 9.288345 0.000000 45 H 11.662567 9.220957 2.269543 10.095501 0.000000 46 H 8.469992 7.912950 4.787386 7.344865 4.295206 47 H 13.207957 11.094197 4.716704 11.239956 2.456075 48 H 10.513079 10.057300 6.343994 8.869063 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380734220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3333. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3333. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3221 623. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000137 -0.000000916 -0.000000640 2 9 0.000000110 -0.000000826 -0.000000255 3 9 0.000000020 0.000000165 -0.000000161 4 8 -0.000000063 0.000000431 0.000000133 5 7 -0.000000117 -0.000000361 0.000000847 6 7 0.000000079 -0.000000020 -0.000000374 7 7 -0.000000144 0.000000068 0.000001063 8 7 -0.000000198 -0.000000417 0.000001540 9 7 -0.000000112 0.000001038 0.000000160 10 6 0.000000027 -0.000000034 0.000000028 11 6 0.000000083 -0.000000132 -0.000000522 12 6 -0.000000018 -0.000000436 0.000000359 13 6 0.000000018 0.000000031 -0.000000068 14 6 0.000000111 0.000000295 -0.000000887 15 6 0.000000102 -0.000000305 -0.000000482 16 6 0.000000025 -0.000000397 -0.000000146 17 6 -0.000000054 0.000000473 0.000000019 18 6 0.000000056 -0.000000258 -0.000000439 19 6 0.000000053 -0.000000338 -0.000000218 20 6 -0.000000061 0.000000517 0.000000014 21 6 -0.000000073 -0.000000675 0.000001121 22 6 0.000000159 -0.000000757 -0.000000517 23 6 0.000000017 0.000000126 -0.000000162 24 6 0.000000047 0.000000005 -0.000000277 25 6 -0.000000173 -0.000000041 0.000001494 26 6 -0.000000006 -0.000000228 -0.000000343 27 6 -0.000000071 0.000000477 -0.000000061 28 6 0.000000008 -0.000000005 -0.000000073 29 6 -0.000000181 0.000000775 -0.000000070 30 6 -0.000000088 0.000000535 -0.000000042 31 6 0.000000141 0.000000888 -0.000000037 32 1 0.000000117 -0.000000465 -0.000000659 33 1 -0.000000030 -0.000000441 0.000000425 34 1 0.000000027 -0.000000817 0.000000242 35 1 0.000000046 0.000000613 -0.000000729 36 1 0.000000086 0.000000414 -0.000000904 37 1 0.000000150 0.000000203 -0.000001237 38 1 -0.000000092 0.000000437 0.000000517 39 1 -0.000000073 0.000000782 0.000000134 40 1 0.000000095 -0.000000662 -0.000000315 41 1 -0.000000075 0.000000880 0.000000066 42 1 -0.000000065 -0.000001017 0.000000988 43 1 0.000000156 -0.000001029 -0.000000559 44 1 -0.000000264 0.000000286 0.000001767 45 1 0.000000119 -0.000000597 -0.000000489 46 1 -0.000000031 0.000000681 -0.000000077 47 1 0.000000089 -0.000000122 -0.000000270 48 1 -0.000000089 0.000001175 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001767 RMS 0.000000494 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 0.000000027 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 81 DE= -1.14D-11 DEPred=-6.02D-12 R= 1.89D+00 Trust test= 1.89D+00 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 ITU= 0 Eigenvalues --- 0.00113 0.00275 0.00299 0.00368 0.00530 Eigenvalues --- 0.00571 0.00959 0.01286 0.01481 0.01507 Eigenvalues --- 0.01800 0.01926 0.02007 0.02051 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02166 0.02176 Eigenvalues --- 0.02190 0.02202 0.02207 0.02229 0.02242 Eigenvalues --- 0.02248 0.02264 0.02272 0.02290 0.02463 Eigenvalues --- 0.02506 0.02565 0.02873 0.03135 0.03890 Eigenvalues --- 0.04873 0.04917 0.05484 0.05608 0.05653 Eigenvalues --- 0.05707 0.05838 0.06252 0.06410 0.06519 Eigenvalues --- 0.06931 0.08214 0.08292 0.09328 0.12454 Eigenvalues --- 0.14450 0.15012 0.15352 0.15969 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16042 0.16075 0.16210 0.16754 0.17715 Eigenvalues --- 0.17914 0.18823 0.20034 0.22020 0.22194 Eigenvalues --- 0.22721 0.23012 0.23247 0.24022 0.24127 Eigenvalues --- 0.24489 0.24633 0.24787 0.24962 0.25053 Eigenvalues --- 0.25194 0.25790 0.25836 0.26449 0.27220 Eigenvalues --- 0.27383 0.28329 0.29124 0.29876 0.31009 Eigenvalues --- 0.32313 0.32942 0.34005 0.34450 0.34481 Eigenvalues --- 0.34504 0.34564 0.34838 0.34922 0.35230 Eigenvalues --- 0.35396 0.35421 0.35480 0.35521 0.35578 Eigenvalues --- 0.35625 0.35672 0.35951 0.35973 0.36060 Eigenvalues --- 0.36442 0.41385 0.42171 0.42374 0.42507 Eigenvalues --- 0.43043 0.44451 0.44962 0.45567 0.46390 Eigenvalues --- 0.46637 0.46829 0.47392 0.47596 0.47646 Eigenvalues --- 0.48387 0.49405 0.50002 0.51269 0.52462 Eigenvalues --- 0.53230 0.53969 0.55627 0.56843 0.61072 Eigenvalues --- 0.63502 0.66871 1.26503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.13545022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12633554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 -0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 -0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 -0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 -0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D3 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.13224 0.00000 0.00000 -0.00001 -0.00001 3.13223 D5 -2.78680 -0.00000 0.00000 0.00001 0.00001 -2.78680 D6 -0.70751 0.00000 0.00000 0.00001 0.00001 -0.70751 D7 1.41694 0.00000 0.00000 0.00001 0.00001 1.41695 D8 3.10924 -0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D10 -0.99325 0.00000 0.00000 -0.00000 -0.00000 -0.99325 D11 1.09056 0.00000 0.00000 -0.00000 -0.00000 1.09056 D12 -3.13076 0.00000 0.00000 -0.00000 -0.00000 -3.13076 D13 2.10733 0.00000 0.00000 0.00000 0.00000 2.10733 D14 -2.09205 -0.00000 0.00000 0.00000 0.00000 -2.09204 D15 -0.03019 0.00000 0.00000 0.00000 0.00000 -0.03018 D16 -0.00591 0.00000 0.00000 0.00000 0.00000 -0.00591 D17 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D18 -3.10989 0.00000 0.00000 -0.00000 -0.00000 -3.10990 D19 0.03820 -0.00000 0.00000 -0.00000 -0.00000 0.03819 D20 -0.00641 0.00000 0.00000 0.00000 0.00000 -0.00641 D21 -3.12213 0.00000 0.00000 0.00000 0.00000 -3.12213 D22 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D23 -3.13358 0.00000 0.00000 0.00000 0.00000 -3.13358 D24 0.00469 0.00000 0.00000 0.00000 0.00000 0.00469 D25 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D26 0.00813 0.00000 0.00000 -0.00000 -0.00000 0.00813 D27 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D28 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D30 -0.90413 0.00000 0.00000 0.00000 0.00000 -0.90413 D31 1.26065 -0.00000 0.00000 0.00000 0.00000 1.26065 D32 -2.97321 0.00000 0.00000 0.00000 0.00000 -2.97321 D33 -2.97437 0.00000 0.00000 0.00000 0.00000 -2.97437 D34 -0.80959 -0.00000 0.00000 0.00000 0.00000 -0.80959 D35 1.23973 0.00000 0.00000 0.00000 0.00000 1.23973 D36 1.19204 0.00000 0.00000 0.00000 0.00000 1.19204 D37 -2.92637 -0.00000 0.00000 0.00000 0.00000 -2.92637 D38 -0.87704 0.00000 0.00000 0.00000 0.00000 -0.87704 D39 1.16463 -0.00000 0.00000 -0.00000 -0.00000 1.16463 D40 -0.91978 0.00000 0.00000 -0.00000 -0.00000 -0.91979 D41 -3.01955 -0.00000 0.00000 -0.00000 -0.00000 -3.01955 D42 -3.06798 -0.00000 0.00000 -0.00000 -0.00000 -3.06798 D43 1.13079 0.00000 0.00000 -0.00000 -0.00000 1.13079 D44 -0.96897 -0.00000 0.00000 -0.00000 -0.00000 -0.96897 D45 -0.96338 -0.00000 0.00000 -0.00000 -0.00000 -0.96339 D46 -3.04780 0.00000 0.00000 -0.00000 -0.00000 -3.04780 D47 1.13562 -0.00000 0.00000 -0.00000 -0.00000 1.13562 D48 -3.08662 0.00000 0.00000 -0.00000 -0.00000 -3.08662 D49 0.06278 0.00000 0.00000 -0.00000 -0.00000 0.06278 D50 1.13724 0.00000 0.00000 -0.00000 -0.00000 1.13724 D51 -1.99654 0.00000 0.00000 -0.00000 -0.00000 -1.99654 D52 -0.97493 -0.00000 0.00000 -0.00000 -0.00000 -0.97493 D53 2.17448 -0.00000 0.00000 -0.00000 -0.00000 2.17448 D54 1.12486 0.00000 0.00000 0.00000 0.00000 1.12486 D55 -0.97669 0.00000 0.00000 0.00000 0.00000 -0.97669 D56 -3.06751 0.00000 0.00000 0.00000 0.00000 -3.06751 D57 -1.06891 -0.00000 0.00000 0.00000 0.00000 -1.06891 D58 3.11272 -0.00000 0.00000 0.00000 0.00000 3.11272 D59 1.02190 -0.00000 0.00000 0.00000 0.00000 1.02190 D60 -3.11860 0.00000 0.00000 0.00000 0.00000 -3.11860 D61 1.06304 0.00000 0.00000 0.00000 0.00000 1.06304 D62 -1.02778 0.00000 0.00000 0.00000 0.00000 -1.02778 D63 1.93912 0.00000 0.00000 0.00001 0.00001 1.93912 D64 -1.23012 0.00000 0.00000 0.00001 0.00001 -1.23011 D65 -2.16769 0.00000 0.00000 0.00001 0.00001 -2.16768 D66 0.94626 0.00000 0.00000 0.00001 0.00001 0.94627 D67 -0.09940 0.00000 0.00000 0.00001 0.00001 -0.09939 D68 3.01455 0.00000 0.00000 0.00001 0.00001 3.01456 D69 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D70 -3.13923 -0.00000 0.00000 -0.00000 -0.00000 -3.13923 D71 3.13590 0.00000 0.00000 0.00000 0.00000 3.13590 D72 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D73 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D74 0.00584 0.00000 0.00000 0.00000 0.00000 0.00584 D75 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D76 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12846 D77 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00296 -0.00000 0.00000 -0.00000 -0.00000 0.00296 D79 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D80 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D81 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D82 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D83 3.13193 -0.00000 0.00000 0.00000 0.00000 3.13193 D84 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00892 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13419 0.00000 0.00000 0.00001 0.00001 -3.13418 D87 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00174 0.00000 0.00000 0.00000 0.00000 0.00175 D89 -3.03678 0.00000 0.00000 0.00006 0.00006 -3.03672 D90 0.10564 0.00000 0.00000 0.00006 0.00006 0.10570 D91 0.11069 0.00000 0.00000 0.00006 0.00006 0.11076 D92 -3.03008 0.00000 0.00000 0.00006 0.00006 -3.03002 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D95 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D100 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D102 0.01445 0.00000 0.00000 0.00001 0.00001 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00001 0.00001 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D111 3.13071 0.00000 0.00000 -0.00001 -0.00001 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.082602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735716 2.573467 2 9 0 -3.567713 -1.080791 1.756228 3 9 0 -7.015169 -1.102657 -1.407321 4 8 0 -0.869542 0.254821 -1.276636 5 7 0 -2.101406 2.039944 0.701038 6 7 0 1.542114 -1.029970 0.243581 7 7 0 -1.792096 2.733218 -0.416313 8 7 0 -3.458170 3.759801 0.705510 9 7 0 8.625527 0.997000 -1.659484 10 6 0 -1.554068 -0.222834 -0.148143 11 6 0 -0.890937 -1.577612 0.259582 12 6 0 -1.412761 0.801644 1.002522 13 6 0 -3.035296 -0.462278 -0.472181 14 6 0 -0.803689 -2.531206 -0.935082 15 6 0 0.471255 -1.400491 0.875070 16 6 0 -3.968250 -0.876541 0.479102 17 6 0 -3.517117 -0.278024 -1.770390 18 6 0 2.642939 -0.980771 1.068931 19 6 0 -5.306172 -1.098197 0.197468 20 6 0 -4.851315 -0.488172 -2.104643 21 6 0 -3.097123 2.664170 1.351980 22 6 0 2.394493 -1.330956 2.373643 23 6 0 -5.726277 -0.895032 -1.109076 24 6 0 3.935800 -0.567073 0.504068 25 6 0 -2.635834 3.752547 -0.368718 26 6 0 5.120714 -0.612765 1.253592 27 6 0 3.993181 -0.111711 -0.821280 28 6 0 6.326440 -0.211375 0.702643 29 6 0 5.194603 0.291355 -1.382607 30 6 0 6.371494 0.245317 -0.622799 31 6 0 7.614118 0.659733 -1.195115 32 1 0 -1.539171 -2.019389 1.023196 33 1 0 -0.350880 1.020549 1.141920 34 1 0 -1.825744 0.413269 1.933559 35 1 0 -0.142111 -2.116945 -1.697039 36 1 0 -1.792076 -2.691369 -1.373475 37 1 0 -0.407298 -3.498359 -0.614825 38 1 0 -1.043311 1.214358 -1.337387 39 1 0 -2.808362 0.031725 -2.530127 40 1 0 -5.993344 -1.417623 0.971696 41 1 0 -5.213286 -0.341981 -3.116031 42 1 0 -3.514926 2.294137 2.278027 43 1 0 3.077214 -1.367805 3.210363 44 1 0 -2.648491 4.514063 -1.136275 45 1 0 5.108025 -0.972656 2.277334 46 1 0 3.076917 -0.078889 -1.400242 47 1 0 7.237948 -0.251568 1.289523 48 1 0 5.229485 0.643920 -2.408074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434420 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623876 4.273436 6.295122 0.000000 5 N 5.083539 3.605894 6.202111 2.935191 0.000000 6 N 2.562773 5.329260 8.715380 3.126953 4.786322 7 N 5.943742 4.734915 6.555649 2.780955 1.350842 8 N 7.164162 4.954528 6.384339 4.786939 2.190602 9 N 9.356667 12.831968 15.783014 9.531723 11.032991 10 C 3.868400 2.901291 5.673028 1.403647 2.478074 11 C 2.836042 3.106752 6.364776 2.391284 3.840160 12 C 3.680474 2.958962 6.389106 2.405964 1.448624 13 C 5.015977 2.373148 4.138111 2.419064 2.917141 14 C 3.915304 4.121490 6.391107 2.807658 5.025572 15 C 1.752094 4.146312 7.832276 3.027810 4.299472 16 C 5.225330 1.353957 3.590743 3.736922 3.469906 17 C 6.255219 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249366 9.971245 4.400670 5.636388 19 C 6.528651 2.335011 2.344363 4.866963 4.513539 20 C 7.397163 4.111588 2.355019 4.134265 4.671746 21 C 5.965253 3.795999 6.095392 4.204367 1.343442 22 C 1.713746 5.999307 10.143448 5.147150 5.862907 23 C 7.489791 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624600 11.129420 5.190157 6.578996 25 C 7.083945 5.361432 6.620444 4.022212 2.088780 26 C 4.709848 8.715529 12.433829 6.560329 7.713702 27 C 4.973596 8.046724 11.068387 4.897731 6.640109 28 C 6.084224 9.988002 13.536796 7.477770 8.723361 29 C 6.292199 9.408148 12.289118 6.065181 7.786584 30 C 6.770532 10.305638 13.477213 7.270502 8.761465 31 C 8.196127 11.695007 14.736590 8.493708 9.994588 32 H 2.772038 2.352293 6.060888 3.302978 4.110727 33 H 3.292279 3.891146 7.444420 2.589356 2.073134 34 H 3.408394 2.301764 6.355284 3.353323 2.059410 35 H 4.377545 4.973270 6.953535 2.516181 5.183564 36 H 4.786380 3.942320 5.459474 3.088767 5.175385 37 H 3.819858 4.631927 7.073287 3.839013 5.939216 38 H 5.213676 4.605515 6.405976 0.977035 2.440560 39 H 6.463000 4.493011 4.499416 2.319490 3.869517 40 H 6.929776 2.571504 2.608266 5.839984 5.212984 41 H 8.352816 5.195446 2.597134 4.754750 5.470592 42 H 5.868744 3.415436 6.113239 4.877755 2.132966 43 H 2.449011 6.808225 11.101779 6.192170 6.687867 44 H 8.019499 6.365056 7.119613 4.617955 3.129902 45 H 4.442809 8.692046 12.671441 7.061778 7.970970 46 H 4.898032 7.424165 10.143883 3.962472 5.976610 47 H 6.786613 10.847475 14.530955 8.518978 9.634359 48 H 7.114953 9.884672 12.409013 6.215278 8.084394 6 7 8 9 10 6 N 0.000000 7 N 5.070897 0.000000 8 N 6.939606 2.255696 0.000000 9 N 7.609534 10.634227 12.619113 0.000000 10 C 3.223547 2.977720 4.496189 10.363218 0.000000 11 C 2.493973 4.455578 5.939488 10.043631 1.562500 12 C 3.558382 2.426513 3.608685 10.387091 1.547111 13 C 4.667684 3.429266 4.403604 11.811604 1.535048 14 C 3.024194 5.381471 7.022435 10.093717 2.551651 15 C 1.297229 4.886509 6.488278 8.869278 2.556515 16 C 5.517529 4.309034 4.669808 12.910729 2.578575 17 C 5.497028 3.725158 4.736833 12.209905 2.547212 18 C 1.376749 5.972369 7.734897 6.866381 4.435156 19 C 6.848781 5.234998 5.222390 14.210221 3.868332 20 C 6.832542 4.752540 5.280444 13.565735 3.843193 21 C 6.033054 2.198800 1.322379 12.217565 3.600859 22 C 2.313937 6.467526 7.934239 7.778900 4.814402 23 C 7.394417 5.396472 5.486757 14.486443 4.333887 24 C 2.451910 6.674415 8.569319 5.396371 5.539181 25 C 6.379861 1.324081 1.352869 11.665220 4.125837 26 C 3.741732 7.859460 9.644531 4.833329 6.831516 27 C 2.825749 6.459647 8.534771 4.836369 5.589045 28 C 4.875511 8.708232 10.559775 3.510786 7.926308 29 C 4.210827 7.463938 9.553054 3.513664 6.879887 30 C 5.069505 8.536773 10.523227 2.592375 7.953552 31 C 6.464841 9.663474 11.654114 1.162900 9.269881 32 H 3.328823 4.972266 6.097747 10.936931 2.144730 33 H 2.931735 2.727348 4.165238 9.403420 2.158223 34 H 4.035025 3.302301 3.920739 11.067058 2.193609 35 H 2.790006 5.280794 7.162725 9.304275 2.824952 36 H 4.061027 5.508385 6.979659 11.054968 2.766180 37 H 3.260370 6.386675 7.983232 10.143545 3.501704 38 H 3.771060 1.927691 4.060081 9.676643 1.934087 39 H 5.267571 3.577579 4.978971 11.507545 2.704053 40 H 7.580472 6.066839 5.770934 15.048751 4.731674 41 H 7.575998 5.333841 5.874454 13.979525 4.713006 42 H 6.384536 3.228064 2.150396 12.828763 4.008293 43 H 3.357448 7.326755 8.676283 7.751871 5.834320 44 H 7.085300 2.103133 2.148642 11.821462 4.961085 45 H 4.105503 8.282566 9.911937 5.634795 7.129422 46 H 2.441789 5.708183 7.866200 5.657899 4.799426 47 H 5.843152 9.662324 11.438492 3.490120 8.908830 48 H 4.840444 7.591764 9.740559 3.495447 7.202440 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840870 4.487819 17 C 3.564623 3.644590 1.396942 3.624536 4.915841 18 C 3.674172 4.430588 5.906456 4.277753 2.220351 19 C 4.441622 4.406377 2.451469 4.858862 5.824877 20 C 4.739308 4.810587 2.442033 4.682429 6.167719 21 C 4.904417 2.535390 3.620230 6.122290 5.429755 22 C 3.914606 4.574182 6.191601 4.755694 2.439140 23 C 5.071456 5.093523 2.798980 5.190300 6.527000 24 C 4.937444 5.543370 7.039903 5.328389 3.582639 25 C 5.643583 3.476210 4.234977 6.569862 6.144494 26 C 6.169191 6.689535 8.337952 6.600701 4.730884 27 C 5.212651 5.777947 7.045868 5.373720 4.116129 28 C 7.358901 7.810977 9.438499 7.674796 5.977200 29 C 6.574467 7.043188 8.314330 6.644294 5.501769 30 C 7.539534 7.971562 9.434569 7.699991 6.305959 31 C 8.913911 9.291624 10.732733 9.006064 7.716909 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465573 4.139317 2.570710 34 H 2.763995 1.090055 2.831463 4.235992 3.112286 35 H 2.163327 4.173768 3.550876 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404579 2.743664 3.774721 3.745171 39 H 3.748195 3.875576 2.128540 3.623741 4.939888 40 H 5.154344 5.089974 3.427464 5.639893 6.465343 41 H 5.621766 5.719645 3.427543 5.384588 7.025904 42 H 5.094102 2.876377 3.923202 6.399907 5.613216 43 H 4.949479 5.453526 7.193323 5.796519 3.499384 44 H 6.491990 4.459096 5.035337 7.285575 6.982856 45 H 6.358053 6.877059 8.610110 6.906306 4.863026 46 H 4.554674 5.167768 6.194145 4.614037 3.703127 47 H 8.300478 8.719311 10.425332 8.649482 6.876040 48 H 7.036417 7.468365 8.560256 6.974979 6.131836 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749322 4.310695 6.805441 4.513114 4.996268 22 C 6.654343 7.295807 1.373546 8.005633 8.559618 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910146 7.797607 1.470274 9.262297 9.166515 25 C 4.891073 4.357391 7.234402 5.566057 5.089744 26 C 9.125715 9.157982 2.511751 10.491472 10.523052 27 C 8.103107 7.571858 2.480184 9.406857 8.945046 28 C 10.318578 10.149677 3.780782 11.677299 11.528212 29 C 9.422729 8.738915 3.760231 10.709518 10.101953 30 C 10.458636 9.968725 4.274034 11.783283 11.343955 31 C 11.803152 11.185469 5.703488 13.113485 12.551173 32 H 2.739081 3.840409 4.309392 3.964936 4.806069 33 H 4.138073 4.493651 3.601883 5.471380 5.750681 34 H 2.892989 4.130117 4.760258 4.172759 5.125792 35 H 4.573131 3.844174 4.086317 5.594152 4.999565 36 H 3.385465 2.992915 5.344236 4.165925 3.840264 37 H 4.555325 4.623511 4.298515 5.515393 5.570463 38 H 4.028245 2.921371 4.919085 5.086813 4.241247 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841985 2.166063 8.924249 3.399966 1.084112 42 H 3.673532 4.796425 7.078575 4.364083 5.360501 43 H 7.572298 8.335510 2.219036 8.912429 9.585646 44 H 5.780123 4.911285 7.940741 6.351347 5.550903 45 H 9.253197 9.552992 2.745351 10.620598 10.891506 46 H 7.335023 6.607416 2.664310 8.594641 7.969978 47 H 11.252833 11.181913 4.657736 12.619996 12.558926 48 H 9.759402 8.818145 4.628111 10.991993 10.148706 21 22 23 24 25 21 C 0.000000 22 C 6.867509 0.000000 23 C 5.063316 8.846823 0.000000 24 C 7.786007 2.540562 9.801303 0.000000 25 C 2.087619 7.659421 5.630184 7.912474 0.000000 26 C 8.847645 3.033578 11.104913 1.402816 9.047202 27 C 7.918395 3.774903 9.755218 1.402566 7.686425 28 C 9.873902 4.416549 12.207281 2.425100 9.858136 29 C 9.047703 4.958016 10.988538 2.425083 8.621111 30 C 9.970221 5.223011 12.161124 2.803999 9.669394 31 C 11.190896 6.628979 13.430966 4.233473 10.738247 32 H 4.946822 4.215609 4.831420 5.688060 6.037826 33 H 3.207408 3.818873 6.134439 4.615520 3.868702 34 H 2.649754 4.587635 5.116976 6.016636 4.136122 35 H 6.394347 4.860307 5.746450 4.886341 6.514141 36 H 6.149232 5.780915 4.332975 6.391116 6.576133 37 H 7.005729 4.634502 5.942485 5.357878 7.589636 38 H 3.681412 5.662938 5.141189 5.599643 3.149104 39 H 4.699352 7.278294 3.375277 7.419476 4.306504 40 H 5.019337 8.504632 2.161953 9.976473 6.308743 41 H 5.786035 9.433604 2.144037 9.841826 5.563824 42 H 1.081225 6.933374 5.151053 8.175988 3.147224 43 H 7.604792 1.080540 9.817460 2.949980 8.465621 44 H 3.132856 8.480299 6.223490 8.477120 1.081300 45 H 9.022596 2.738779 11.351472 2.164043 9.449682 46 H 7.295058 4.034301 8.845739 2.145321 6.955535 47 H 10.738674 5.079316 13.199941 3.408909 10.783054 48 H 9.356913 5.899334 11.139322 3.408914 8.699758 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810707 6.135816 8.077097 7.514728 8.391473 33 H 5.711263 4.899697 6.804205 6.136558 6.993249 34 H 7.054670 6.459460 8.268218 7.765120 8.588241 35 H 6.218207 4.678521 7.157640 5.863386 7.011514 36 H 7.681714 6.358361 8.739046 7.596737 8.708129 37 H 6.509727 5.556638 7.608102 6.806814 7.743849 38 H 6.931576 5.233648 7.778667 6.305993 7.511925 39 H 8.809208 7.014394 9.693013 8.088984 9.378341 40 H 11.146728 10.229899 12.381619 11.559996 12.577639 41 H 11.223122 9.490939 12.155846 10.570242 11.864579 42 H 9.169177 8.471450 10.276765 9.657498 10.504939 43 H 2.928299 4.320985 4.264207 5.322737 5.305429 44 H 9.610222 8.099927 10.308287 8.911008 9.992297 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308617 3.266092 0.000000 34 H 9.947881 2.613180 1.780647 0.000000 35 H 8.253542 3.059570 4.236407 4.734748 0.000000 36 H 9.986900 2.501909 4.709841 4.536120 1.776806 37 H 9.053705 2.480242 4.848698 4.879250 1.774771 38 H 8.676343 4.034271 2.581470 3.457315 3.469739 39 H 10.526383 4.294650 4.527795 4.586459 3.524162 40 H 13.934615 4.494934 6.149070 4.652551 6.469013 41 H 13.009059 5.783253 6.605272 6.127332 5.557054 42 H 11.772408 4.907618 3.594989 2.551403 6.828958 43 H 6.640983 5.149686 4.662030 5.370424 5.916744 44 H 10.962685 6.969929 4.761705 5.188189 7.111025 45 H 4.582914 6.844978 5.921290 7.079274 6.683484 46 H 4.601503 5.562990 4.406943 5.949162 3.821505 47 H 2.673088 8.957340 7.696127 9.110834 8.177068 48 H 2.675442 8.042483 6.624559 8.287294 6.081282 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128246 4.679207 2.436525 0.000000 40 H 4.977239 6.168502 6.063168 4.950504 0.000000 41 H 4.501200 6.270268 4.793167 2.503317 4.298257 42 H 6.415368 7.181848 4.510656 5.360605 4.650400 43 H 6.817139 5.595815 6.657952 8.339779 9.342865 44 H 7.260025 8.336292 3.674930 4.696780 7.128568 45 H 7.993358 6.720309 7.462451 9.316096 11.186737 46 H 5.525655 4.944634 4.318879 5.993779 9.470371 47 H 9.725509 8.521618 8.810723 10.751666 13.286376 48 H 7.841994 7.221326 6.389033 8.062051 11.900618 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478929 7.598380 0.000000 44 H 5.837702 4.163681 9.288344 0.000000 45 H 11.662572 9.221020 2.269555 10.095561 0.000000 46 H 8.469983 7.912857 4.787378 7.344739 4.295206 47 H 13.207963 11.094235 4.716707 11.239991 2.456077 48 H 10.513071 10.057211 6.343986 8.868934 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740789 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383410424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2319 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3314 2886. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000216 -0.000000910 -0.000000542 2 9 0.000000097 -0.000000833 -0.000000272 3 9 0.000000053 0.000000166 -0.000000167 4 8 0.000000033 0.000000370 0.000000222 5 7 0.000000103 -0.000000459 0.000000810 6 7 0.000000026 0.000000031 -0.000000447 7 7 -0.000000242 0.000000069 0.000001209 8 7 -0.000000178 -0.000000376 0.000001498 9 7 -0.000000075 0.000001049 0.000000139 10 6 -0.000000084 0.000000007 -0.000000099 11 6 0.000000067 -0.000000197 -0.000000534 12 6 -0.000000029 -0.000000457 0.000000464 13 6 0.000000053 -0.000000008 0.000000054 14 6 0.000000090 0.000000338 -0.000000841 15 6 0.000000078 -0.000000341 -0.000000523 16 6 0.000000043 -0.000000354 -0.000000210 17 6 -0.000000061 0.000000462 0.000000005 18 6 0.000000116 -0.000000293 -0.000000349 19 6 0.000000122 -0.000000356 -0.000000174 20 6 0.000000028 0.000000562 -0.000000041 21 6 -0.000000192 -0.000000595 0.000001027 22 6 0.000000079 -0.000000767 -0.000000581 23 6 -0.000000102 0.000000093 -0.000000104 24 6 -0.000000002 0.000000015 -0.000000269 25 6 -0.000000249 0.000000035 0.000001476 26 6 0.000000083 -0.000000203 -0.000000297 27 6 0.000000045 0.000000497 -0.000000193 28 6 0.000000103 0.000000103 -0.000000293 29 6 -0.000000033 0.000000759 -0.000000035 30 6 -0.000000043 0.000000540 -0.000000032 31 6 -0.000000214 0.000000758 0.000000140 32 1 0.000000127 -0.000000427 -0.000000681 33 1 -0.000000004 -0.000000475 0.000000409 34 1 0.000000044 -0.000000784 0.000000243 35 1 0.000000064 0.000000606 -0.000000764 36 1 0.000000097 0.000000412 -0.000000898 37 1 0.000000159 0.000000207 -0.000001240 38 1 -0.000000170 0.000000447 0.000000495 39 1 -0.000000097 0.000000793 0.000000102 40 1 0.000000077 -0.000000662 -0.000000317 41 1 -0.000000077 0.000000885 0.000000046 42 1 -0.000000013 -0.000001048 0.000000989 43 1 0.000000136 -0.000001051 -0.000000546 44 1 -0.000000261 0.000000267 0.000001799 45 1 0.000000120 -0.000000548 -0.000000468 46 1 -0.000000036 0.000000657 -0.000000086 47 1 0.000000012 -0.000000106 -0.000000262 48 1 -0.000000111 0.000001123 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000494 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 0.000000035 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 82 DE= -1.36D-11 DEPred=-1.08D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= -1 0 Eigenvalues --- 0.00117 0.00241 0.00309 0.00359 0.00532 Eigenvalues --- 0.00609 0.00960 0.01296 0.01481 0.01516 Eigenvalues --- 0.01799 0.01928 0.02008 0.02052 0.02063 Eigenvalues --- 0.02126 0.02134 0.02162 0.02165 0.02176 Eigenvalues --- 0.02191 0.02201 0.02205 0.02230 0.02244 Eigenvalues --- 0.02252 0.02265 0.02275 0.02292 0.02462 Eigenvalues --- 0.02506 0.02566 0.02875 0.03132 0.03892 Eigenvalues --- 0.04867 0.04917 0.05490 0.05612 0.05661 Eigenvalues --- 0.05716 0.05831 0.06248 0.06424 0.06519 Eigenvalues --- 0.06927 0.08218 0.08299 0.09329 0.12461 Eigenvalues --- 0.14488 0.14991 0.15305 0.15973 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16042 0.16076 0.16223 0.16774 0.17707 Eigenvalues --- 0.17911 0.18815 0.19881 0.22020 0.22195 Eigenvalues --- 0.22715 0.22991 0.23270 0.24038 0.24121 Eigenvalues --- 0.24486 0.24634 0.24795 0.24962 0.25049 Eigenvalues --- 0.25188 0.25794 0.25842 0.26443 0.27255 Eigenvalues --- 0.27396 0.28337 0.29105 0.29880 0.30998 Eigenvalues --- 0.32282 0.32933 0.33981 0.34457 0.34481 Eigenvalues --- 0.34520 0.34558 0.34833 0.34942 0.35229 Eigenvalues --- 0.35395 0.35421 0.35480 0.35520 0.35582 Eigenvalues --- 0.35630 0.35674 0.35952 0.35973 0.36060 Eigenvalues --- 0.36442 0.41407 0.42136 0.42392 0.42487 Eigenvalues --- 0.43050 0.44416 0.45013 0.45590 0.46381 Eigenvalues --- 0.46646 0.46998 0.47424 0.47614 0.47652 Eigenvalues --- 0.48405 0.49392 0.50033 0.51273 0.52452 Eigenvalues --- 0.53236 0.54012 0.55676 0.56853 0.61125 Eigenvalues --- 0.63611 0.66847 1.26586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.64445029D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37323 0.62677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 0.00000 2.55861 R4 2.53061 -0.00000 -0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 -0.00000 0.00000 -0.00000 2.65251 R6 1.84633 0.00000 -0.00000 0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 -0.00000 0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 0.00000 2.60168 R12 2.50215 0.00000 -0.00000 0.00000 -0.00000 2.50215 R13 2.49893 0.00000 -0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 -0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 -0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 -0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 -0.00000 0.00000 -0.00000 2.06878 R22 2.06572 0.00000 -0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 -0.00000 0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 -0.00000 0.00000 2.06134 R27 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 -0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 -0.00000 0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 -0.00000 0.00000 2.77842 R34 2.62177 0.00000 -0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 -0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 -0.00000 0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 -0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 -0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 -0.00000 0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 -0.00000 0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 -0.00000 0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 -0.00000 0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 -0.00000 0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 -0.00000 0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 -0.00000 0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 -0.00000 0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 -0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 -0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 -0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 -0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 -0.00000 0.00000 -0.00000 1.87326 A10 1.90506 0.00000 -0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 -0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 -0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 -0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 -0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 -0.00000 -0.00000 0.00000 -0.00000 1.87781 A24 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 0.00000 1.90759 A27 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 -0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 -0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 -0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 -0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 -0.00000 0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 -0.00000 0.00000 -0.00000 1.89727 A35 1.89204 0.00000 -0.00000 0.00000 -0.00000 1.89204 A36 1.98156 0.00000 -0.00000 0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 -0.00000 0.00000 2.19150 A39 2.08296 -0.00000 -0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 -0.00000 -0.00000 0.00000 0.00000 2.04138 A41 2.15885 0.00000 0.00000 -0.00000 0.00000 2.15885 A42 2.13419 0.00000 -0.00000 0.00000 0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 -0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 -0.00000 0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 -0.00000 0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 -0.00000 0.00000 2.20897 A48 2.04940 0.00000 -0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 -0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 -0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 -0.00000 0.00000 1.92353 A58 2.10735 -0.00000 -0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 0.00000 0.00000 0.00000 0.00000 2.25229 A60 2.06971 0.00000 0.00000 -0.00000 0.00000 2.06971 A61 2.08630 -0.00000 -0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 -0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 -0.00000 -0.00000 0.00000 -0.00000 2.07248 A66 2.00425 -0.00000 -0.00000 0.00000 0.00000 2.00425 A67 2.12247 0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 -0.00000 -0.00000 0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07318 -0.00000 -0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A73 2.07121 0.00000 -0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 0.00000 2.09232 A76 2.10075 -0.00000 -0.00000 0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 -0.00000 0.00000 2.09011 A78 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 -0.00000 0.00000 0.00000 2.10038 A80 2.08985 0.00000 0.00000 -0.00000 0.00000 2.08985 A81 2.08977 0.00000 -0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 -0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D1 0.00646 0.00000 0.00000 -0.00000 0.00000 0.00646 D2 3.12352 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 -0.00000 -0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 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-0.00000 -3.13966 D115 3.14038 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D119 3.13656 0.00000 0.00000 -0.00000 0.00000 3.13656 D120 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 -0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.798224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735715 2.573463 2 9 0 -3.567713 -1.080796 1.756224 3 9 0 -7.015167 -1.102654 -1.407328 4 8 0 -0.869542 0.254832 -1.276632 5 7 0 -2.101411 2.039942 0.701051 6 7 0 1.542116 -1.029969 0.243578 7 7 0 -1.792105 2.733222 -0.416298 8 7 0 -3.458182 3.759795 0.705531 9 7 0 8.625534 0.996980 -1.659490 10 6 0 -1.554068 -0.222830 -0.148143 11 6 0 -0.890935 -1.577609 0.259577 12 6 0 -1.412762 0.801643 1.002528 13 6 0 -3.035296 -0.462274 -0.472182 14 6 0 -0.803687 -2.531198 -0.935092 15 6 0 0.471256 -1.400489 0.875065 16 6 0 -3.968250 -0.876542 0.479098 17 6 0 -3.517115 -0.278017 -1.770391 18 6 0 2.642940 -0.980769 1.068929 19 6 0 -5.306171 -1.098198 0.197462 20 6 0 -4.851313 -0.488165 -2.104646 21 6 0 -3.097130 2.664162 1.351996 22 6 0 2.394492 -1.330955 2.373640 23 6 0 -5.726276 -0.895029 -1.109082 24 6 0 3.935802 -0.567073 0.504066 25 6 0 -2.635847 3.752548 -0.368697 26 6 0 5.120708 -0.612723 1.253605 27 6 0 3.993192 -0.111756 -0.821296 28 6 0 6.326435 -0.211339 0.702655 29 6 0 5.194615 0.291305 -1.382625 30 6 0 6.371499 0.245307 -0.622803 31 6 0 7.614124 0.659717 -1.195120 32 1 0 -1.539169 -2.019390 1.023188 33 1 0 -0.350882 1.020550 1.141926 34 1 0 -1.825743 0.413262 1.933563 35 1 0 -0.142109 -2.116932 -1.697047 36 1 0 -1.792073 -2.691360 -1.373485 37 1 0 -0.407294 -3.498351 -0.614840 38 1 0 -1.043316 1.214368 -1.337381 39 1 0 -2.808361 0.031736 -2.530127 40 1 0 -5.993344 -1.417627 0.971689 41 1 0 -5.213283 -0.341970 -3.116034 42 1 0 -3.514929 2.294123 2.278042 43 1 0 3.077213 -1.367809 3.210361 44 1 0 -2.648508 4.514068 -1.136251 45 1 0 5.108013 -0.972575 2.277361 46 1 0 3.076934 -0.078965 -1.400270 47 1 0 7.237937 -0.251498 1.289546 48 1 0 5.229504 0.643834 -2.408105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434420 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623873 4.273435 6.295122 0.000000 5 N 5.083533 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329262 8.715381 3.126954 4.786327 7 N 5.943738 4.734910 6.555644 2.780956 1.350842 8 N 7.164156 4.954520 6.384334 4.786940 2.190603 9 N 9.356668 12.831973 15.783015 9.531727 11.033008 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391284 3.840160 12 C 3.680468 2.958960 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121491 6.391106 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027809 4.299473 16 C 5.225329 1.353957 3.590743 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249368 9.971245 4.400670 5.636391 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671747 21 C 5.965246 3.795993 6.095391 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147147 5.862905 23 C 7.489790 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624602 11.129420 5.190158 6.579003 25 C 7.083940 5.361425 6.620437 4.022213 2.088780 26 C 4.709848 8.715525 12.433827 6.560323 7.713686 27 C 4.973597 8.046734 11.068390 4.897743 6.640145 28 C 6.084225 9.988000 13.536795 7.477765 8.723351 29 C 6.292200 9.408158 12.289122 6.065193 7.786619 30 C 6.770532 10.305642 13.477214 7.270505 8.761479 31 C 8.196128 11.695011 14.736591 8.493712 9.994604 32 H 2.772038 2.352295 6.060888 3.302977 4.110726 33 H 3.292275 3.891147 7.444420 2.589354 2.073134 34 H 3.408387 2.301764 6.355287 3.353323 2.059409 35 H 4.377548 4.973271 6.953533 2.516182 5.183565 36 H 4.786382 3.942321 5.459472 3.088768 5.175385 37 H 3.819862 4.631928 7.073286 3.839013 5.939216 38 H 5.213675 4.605513 6.405973 0.977034 2.440562 39 H 6.462998 4.493011 4.499416 2.319491 3.869519 40 H 6.929776 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754751 5.470593 42 H 5.868734 3.415430 6.113241 4.877755 2.132966 43 H 2.449011 6.808225 11.101778 6.192168 6.687866 44 H 8.019495 6.365049 7.119604 4.617956 3.129902 45 H 4.442810 8.692037 12.671438 7.061767 7.970935 46 H 4.898033 7.424181 10.143889 3.962496 5.976669 47 H 6.786612 10.847470 14.530952 8.518970 9.634337 48 H 7.114954 9.884686 12.409019 6.215297 8.084447 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939612 2.255696 0.000000 9 N 7.609534 10.634250 12.619139 0.000000 10 C 3.223549 2.977719 4.496188 10.363223 0.000000 11 C 2.493973 4.455579 5.939487 10.043631 1.562500 12 C 3.558386 2.426513 3.608685 10.387102 1.547111 13 C 4.667685 3.429263 4.403602 11.811608 1.535048 14 C 3.024193 5.381472 7.022434 10.093710 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556516 16 C 5.517530 4.309029 4.669802 12.910733 2.578574 17 C 5.497028 3.725156 4.736833 12.209908 2.547212 18 C 1.376750 5.972374 7.734901 6.866381 4.435156 19 C 6.848782 5.234992 5.222384 14.210224 3.868332 20 C 6.832542 4.752537 5.280442 13.565737 3.843193 21 C 6.033058 2.198800 1.322379 12.217586 3.600858 22 C 2.313937 6.467526 7.934237 7.778901 4.814401 23 C 7.394417 5.396467 5.486753 14.486445 4.333887 24 C 2.451910 6.674425 8.569328 5.396371 5.539183 25 C 6.379868 1.324081 1.352869 11.665248 4.125836 26 C 3.741734 7.859447 9.644514 4.833329 6.831511 27 C 2.825747 6.459689 8.534815 4.836369 5.589057 28 C 4.875512 8.708226 10.559765 3.510786 7.926305 29 C 4.210826 7.463981 9.553100 3.513664 6.879898 30 C 5.069505 8.536791 10.523247 2.592375 7.953556 31 C 6.464841 9.663495 11.654137 1.162900 9.269886 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931739 2.727349 4.165239 9.403432 2.158223 34 H 4.035027 3.302301 3.920739 11.067066 2.193609 35 H 2.790005 5.280796 7.162726 9.304269 2.824952 36 H 4.061026 5.508384 6.979658 11.054962 2.766180 37 H 3.260367 6.386675 7.983231 10.143534 3.501704 38 H 3.771065 1.927693 4.060082 9.676656 1.934087 39 H 5.267571 3.577580 4.978973 11.507547 2.704053 40 H 7.580473 6.066833 5.770926 15.048755 4.731673 41 H 7.575998 5.333839 5.874454 13.979526 4.713006 42 H 6.384539 3.228064 2.150396 12.828780 4.008292 43 H 3.357448 7.326757 8.676282 7.751874 5.834319 44 H 7.085308 2.103133 2.148642 11.821494 4.961084 45 H 4.105507 8.282533 9.911895 5.634794 7.129411 46 H 2.441785 5.708252 7.866270 5.657899 4.799447 47 H 5.843154 9.662304 11.438466 3.490120 8.908823 48 H 4.840441 7.591827 9.740628 3.495447 7.202457 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163788 3.101741 1.395333 3.840870 4.487819 17 C 3.564622 3.644591 1.396942 3.624534 4.915840 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858862 5.824877 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904416 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093524 2.798980 5.190299 6.527000 24 C 4.937444 5.543374 7.039904 5.328388 3.582639 25 C 5.643583 3.476210 4.234973 6.569861 6.144496 26 C 6.169194 6.689522 8.337948 6.600711 4.730885 27 C 5.212649 5.777973 7.045877 5.373703 4.116128 28 C 7.358903 7.810969 9.438496 7.674803 5.977201 29 C 6.574465 7.043212 8.314338 6.644278 5.501769 30 C 7.539533 7.971570 9.434571 7.699986 6.305959 31 C 8.913910 9.291634 10.732737 9.006058 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831465 4.235992 3.112285 35 H 2.163327 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939887 40 H 5.154345 5.089974 3.427464 5.639893 6.465344 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923202 6.399906 5.613215 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285575 6.982858 45 H 6.358058 6.877031 8.610103 6.906327 4.863030 46 H 4.554669 5.167812 6.194160 4.614006 3.703125 47 H 8.300480 8.719294 10.425326 8.649495 6.876042 48 H 7.036413 7.468402 8.560268 6.974954 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749318 4.310697 6.805443 4.513111 4.996268 22 C 6.654342 7.295806 1.373546 8.005632 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797608 1.470274 9.262299 9.166515 25 C 4.891066 4.357388 7.234408 5.566050 5.089740 26 C 9.125712 9.157978 2.511752 10.491470 10.523049 27 C 8.103115 7.571864 2.480184 9.406864 8.945050 28 C 10.318576 10.149674 3.780782 11.677297 11.528210 29 C 9.422737 8.738921 3.760231 10.709524 10.101958 30 C 10.458639 9.968727 4.274034 11.783286 11.343956 31 C 11.803155 11.185471 5.703488 13.113488 12.551174 32 H 2.739082 3.840408 4.309393 3.964937 4.806068 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892991 4.130119 4.760257 4.172761 5.125795 35 H 4.573131 3.844172 4.086317 5.594151 4.999562 36 H 3.385465 2.992913 5.344236 4.165924 3.840262 37 H 4.555325 4.623509 4.298514 5.515393 5.570462 38 H 4.028242 2.921368 4.919088 5.086811 4.241244 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673529 4.796428 7.078575 4.364081 5.360504 43 H 7.572297 8.335508 2.219036 8.912428 9.585645 44 H 5.780116 4.911281 7.940748 6.351338 5.550898 45 H 9.253190 9.552986 2.745352 10.620593 10.891501 46 H 7.335037 6.607427 2.664310 8.594652 7.969986 47 H 11.252828 11.181908 4.657736 12.619992 12.558922 48 H 9.759414 8.818154 4.628111 10.992002 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786013 2.540563 9.801303 0.000000 25 C 2.087619 7.659421 5.630177 7.912485 0.000000 26 C 8.847628 3.033577 11.104911 1.402816 9.047188 27 C 7.918433 3.774905 9.755223 1.402566 7.686471 28 C 9.873891 4.416549 12.207279 2.425100 9.858128 29 C 9.047742 4.958018 10.988543 2.425083 8.621160 30 C 9.970237 5.223012 12.161126 2.803999 9.669415 31 C 11.190914 6.628980 13.430968 4.233473 10.738272 32 H 4.946819 4.215609 4.831420 5.688060 6.037824 33 H 3.207409 3.818871 6.134439 4.615525 3.868703 34 H 2.649754 4.587631 5.116978 6.016638 4.136121 35 H 6.394347 4.860308 5.746448 4.886340 6.514142 36 H 6.149231 5.780915 4.332973 6.391115 6.576131 37 H 7.005728 4.634504 5.942484 5.357875 7.589636 38 H 3.681413 5.662938 5.141186 5.599649 3.149105 39 H 4.699355 7.278292 3.375277 7.419476 4.306504 40 H 5.019332 8.504632 2.161953 9.976475 6.308735 41 H 5.786037 9.433602 2.144037 9.841826 5.563822 42 H 1.081225 6.933368 5.151054 8.175992 3.147224 43 H 7.604789 1.080540 9.817459 2.949981 8.465622 44 H 3.132855 8.480300 6.223481 8.477133 1.081300 45 H 9.022556 2.738777 11.351467 2.164044 9.449644 46 H 7.295120 4.034303 8.845747 2.145321 6.955609 47 H 10.738649 5.079315 13.199938 3.408909 10.783032 48 H 9.356972 5.899336 11.139330 3.408914 8.699830 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810710 6.135813 8.077099 7.514726 8.391472 33 H 5.711247 4.899728 6.804195 6.136586 6.993259 34 H 7.054656 6.459481 8.268209 7.765141 8.588248 35 H 6.218218 4.678502 7.157648 5.863369 7.011509 36 H 7.681724 6.358346 8.739053 7.596722 8.708125 37 H 6.509742 5.556611 7.608111 6.806789 7.743841 38 H 6.931569 5.233675 7.778664 6.306019 7.511935 39 H 8.809204 7.014400 9.693011 8.088990 9.378343 40 H 11.146726 10.229906 12.381618 11.560003 12.577642 41 H 11.223119 9.490942 12.155844 10.570245 11.864580 42 H 9.169158 8.471483 10.276752 9.657532 10.504952 43 H 2.928297 4.320989 4.264207 5.322741 5.305432 44 H 9.610209 8.099976 10.308281 8.911061 9.992321 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308628 3.266093 0.000000 34 H 9.947889 2.613179 1.780647 0.000000 35 H 8.253536 3.059570 4.236407 4.734748 0.000000 36 H 9.986895 2.501909 4.709841 4.536120 1.776806 37 H 9.053695 2.480242 4.848698 4.879249 1.774771 38 H 8.676355 4.034271 2.581471 3.457316 3.469739 39 H 10.526385 4.294649 4.527795 4.586462 3.524159 40 H 13.934618 4.494935 6.149070 4.652553 6.469012 41 H 13.009060 5.783252 6.605272 6.127334 5.557051 42 H 11.772424 4.907615 3.594989 2.551402 6.828958 43 H 6.640985 5.149686 4.662029 5.370419 5.916745 44 H 10.962714 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844984 5.921257 7.079245 6.683506 46 H 4.601503 5.562985 4.406996 5.949200 3.821469 47 H 2.673087 8.957342 7.696107 9.110816 8.177082 48 H 2.675442 8.042479 6.624601 8.287325 6.081255 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128244 4.679205 2.436523 0.000000 40 H 4.977239 6.168503 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793164 2.503316 4.298257 42 H 6.415367 7.181846 4.510657 5.360609 4.650397 43 H 6.817139 5.595816 6.657953 8.339778 9.342865 44 H 7.260024 8.336292 3.674931 4.696779 7.128558 45 H 7.993378 6.720341 7.462434 9.316091 11.186731 46 H 5.525627 4.944588 4.318926 5.993790 9.470382 47 H 9.725521 8.521637 8.810712 10.751661 13.286372 48 H 7.841971 7.221288 6.389071 8.062061 11.900628 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478928 7.598375 0.000000 44 H 5.837697 4.163681 9.288347 0.000000 45 H 11.662569 9.220978 2.269548 10.095524 0.000000 46 H 8.469988 7.912913 4.787383 7.344817 4.295206 47 H 13.207959 11.094208 4.716705 11.239969 2.456076 48 H 10.513076 10.057263 6.343991 8.869014 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382102962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3515. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2847 2650. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1288 581. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000107 -0.000000930 -0.000000624 2 9 0.000000103 -0.000000835 -0.000000249 3 9 0.000000031 0.000000165 -0.000000165 4 8 -0.000000077 0.000000484 0.000000172 5 7 0.000000075 -0.000000274 0.000000557 6 7 -0.000000007 -0.000000040 -0.000000280 7 7 -0.000000360 0.000000047 0.000001357 8 7 -0.000000330 -0.000000179 0.000001474 9 7 -0.000000046 0.000001064 0.000000129 10 6 0.000000033 0.000000013 0.000000015 11 6 0.000000128 -0.000000151 -0.000000471 12 6 -0.000000030 -0.000000359 0.000000406 13 6 0.000000034 0.000000002 -0.000000055 14 6 0.000000100 0.000000302 -0.000000869 15 6 0.000000130 -0.000000286 -0.000000571 16 6 0.000000051 -0.000000382 -0.000000157 17 6 -0.000000070 0.000000476 -0.000000011 18 6 0.000000121 -0.000000253 -0.000000462 19 6 0.000000017 -0.000000346 -0.000000255 20 6 -0.000000047 0.000000524 0.000000011 21 6 0.000000017 -0.000000909 0.000001182 22 6 0.000000152 -0.000000737 -0.000000578 23 6 0.000000021 0.000000123 -0.000000131 24 6 0.000000013 0.000000013 -0.000000321 25 6 0.000000034 -0.000000174 0.000001356 26 6 0.000000052 -0.000000208 -0.000000377 27 6 0.000000018 0.000000508 -0.000000094 28 6 0.000000050 0.000000075 -0.000000318 29 6 -0.000000030 0.000000767 0.000000049 30 6 0.000000016 0.000000564 -0.000000083 31 6 -0.000000297 0.000000739 0.000000166 32 1 0.000000128 -0.000000456 -0.000000673 33 1 -0.000000081 -0.000000468 0.000000417 34 1 0.000000034 -0.000000810 0.000000243 35 1 0.000000047 0.000000608 -0.000000740 36 1 0.000000087 0.000000407 -0.000000910 37 1 0.000000151 0.000000204 -0.000001250 38 1 -0.000000095 0.000000374 0.000000507 39 1 -0.000000086 0.000000783 0.000000139 40 1 0.000000098 -0.000000662 -0.000000305 41 1 -0.000000067 0.000000881 0.000000073 42 1 -0.000000111 -0.000001027 0.000001068 43 1 0.000000170 -0.000001036 -0.000000530 44 1 -0.000000299 0.000000315 0.000001790 45 1 0.000000118 -0.000000607 -0.000000457 46 1 -0.000000014 0.000000682 -0.000000065 47 1 0.000000022 -0.000000136 -0.000000271 48 1 -0.000000114 0.000001151 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000498 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 0.000000042 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 83 DE= -9.09D-12 DEPred=-1.80D-11 R= 5.06D-01 Trust test= 5.06D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 -1 0 Eigenvalues --- 0.00127 0.00282 0.00300 0.00370 0.00530 Eigenvalues --- 0.00566 0.00959 0.01276 0.01482 0.01507 Eigenvalues --- 0.01801 0.01926 0.02006 0.02051 0.02063 Eigenvalues --- 0.02126 0.02135 0.02163 0.02166 0.02176 Eigenvalues --- 0.02190 0.02202 0.02207 0.02229 0.02242 Eigenvalues --- 0.02248 0.02263 0.02272 0.02290 0.02462 Eigenvalues --- 0.02506 0.02565 0.02872 0.03137 0.03888 Eigenvalues --- 0.04861 0.04918 0.05478 0.05607 0.05644 Eigenvalues --- 0.05702 0.05838 0.06264 0.06402 0.06516 Eigenvalues --- 0.06929 0.08207 0.08292 0.09330 0.12456 Eigenvalues --- 0.14499 0.15010 0.15310 0.15970 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16042 0.16073 0.16210 0.16752 0.17699 Eigenvalues --- 0.17913 0.18822 0.20110 0.22018 0.22180 Eigenvalues --- 0.22715 0.22977 0.23242 0.24006 0.24116 Eigenvalues --- 0.24463 0.24641 0.24786 0.24960 0.25054 Eigenvalues --- 0.25186 0.25795 0.25842 0.26435 0.27218 Eigenvalues --- 0.27378 0.28323 0.29112 0.29873 0.31015 Eigenvalues --- 0.32267 0.32954 0.33991 0.34449 0.34481 Eigenvalues --- 0.34497 0.34553 0.34833 0.34932 0.35226 Eigenvalues --- 0.35395 0.35421 0.35481 0.35521 0.35577 Eigenvalues --- 0.35621 0.35670 0.35948 0.35980 0.36073 Eigenvalues --- 0.36426 0.41336 0.42112 0.42363 0.42470 Eigenvalues --- 0.43045 0.44403 0.44955 0.45576 0.46359 Eigenvalues --- 0.46644 0.46898 0.47411 0.47601 0.47650 Eigenvalues --- 0.48383 0.49389 0.50017 0.51364 0.52325 Eigenvalues --- 0.53235 0.53911 0.55618 0.56852 0.61078 Eigenvalues --- 0.63570 0.66892 1.26457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.96691501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58569 0.41431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 -0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 -0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 -0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 -0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 -0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 -0.00000 0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 0.00000 2.89330 R20 2.84450 -0.00000 -0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 -0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 -0.00000 0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 -0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 -0.00000 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0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 -0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 -0.00000 -0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 -0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.017974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735715 2.573465 2 9 0 -3.567714 -1.080793 1.756226 3 9 0 -7.015166 -1.102656 -1.407328 4 8 0 -0.869541 0.254829 -1.276632 5 7 0 -2.101410 2.039943 0.701047 6 7 0 1.542115 -1.029969 0.243580 7 7 0 -1.792102 2.733221 -0.416302 8 7 0 -3.458180 3.759797 0.705522 9 7 0 8.625531 0.996986 -1.659490 10 6 0 -1.554068 -0.222831 -0.148142 11 6 0 -0.890936 -1.577610 0.259581 12 6 0 -1.412763 0.801644 1.002527 13 6 0 -3.035295 -0.462276 -0.472182 14 6 0 -0.803688 -2.531201 -0.935086 15 6 0 0.471256 -1.400489 0.875068 16 6 0 -3.968250 -0.876541 0.479099 17 6 0 -3.517114 -0.278020 -1.770391 18 6 0 2.642940 -0.980769 1.068930 19 6 0 -5.306172 -1.098198 0.197463 20 6 0 -4.851312 -0.488168 -2.104646 21 6 0 -3.097129 2.664165 1.351989 22 6 0 2.394493 -1.330956 2.373641 23 6 0 -5.726275 -0.895031 -1.109082 24 6 0 3.935802 -0.567073 0.504066 25 6 0 -2.635843 3.752548 -0.368705 26 6 0 5.120711 -0.612741 1.253598 27 6 0 3.993187 -0.111737 -0.821290 28 6 0 6.326437 -0.211355 0.702649 29 6 0 5.194610 0.291325 -1.382619 30 6 0 6.371497 0.245310 -0.622802 31 6 0 7.614121 0.659722 -1.195120 32 1 0 -1.539170 -2.019389 1.023193 33 1 0 -0.350882 1.020550 1.141926 34 1 0 -1.825745 0.413266 1.933563 35 1 0 -0.142110 -2.116937 -1.697042 36 1 0 -1.792075 -2.691363 -1.373479 37 1 0 -0.407296 -3.498353 -0.614832 38 1 0 -1.043314 1.214364 -1.337382 39 1 0 -2.808359 0.031732 -2.530127 40 1 0 -5.993344 -1.417626 0.971690 41 1 0 -5.213281 -0.341975 -3.116034 42 1 0 -3.514930 2.294128 2.278036 43 1 0 3.077214 -1.367808 3.210362 44 1 0 -2.648503 4.514066 -1.136260 45 1 0 5.108019 -0.972609 2.277349 46 1 0 3.076927 -0.078933 -1.400259 47 1 0 7.237942 -0.251529 1.289535 48 1 0 5.229496 0.643870 -2.408093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623873 4.273435 6.295122 0.000000 5 N 5.083536 3.605891 6.202111 2.935191 0.000000 6 N 2.562773 5.329262 8.715380 3.126953 4.786325 7 N 5.943740 4.734911 6.555645 2.780956 1.350842 8 N 7.164160 4.954522 6.384335 4.786939 2.190603 9 N 9.356667 12.831972 15.783013 9.531724 11.033003 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364775 2.391283 3.840160 12 C 3.680471 2.958961 6.389107 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121491 6.391105 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027809 4.299473 16 C 5.225331 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249369 9.971245 4.400669 5.636391 19 C 6.528652 2.335011 2.344363 4.866963 4.513538 20 C 7.397162 4.111588 2.355019 4.134266 4.671747 21 C 5.965250 3.795994 6.095391 4.204367 1.343442 22 C 1.713746 5.999309 10.143448 5.147147 5.862907 23 C 7.489791 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624602 11.129419 5.190157 6.579001 25 C 7.083943 5.361427 6.620439 4.022212 2.088780 26 C 4.709848 8.715529 12.433827 6.560325 7.713694 27 C 4.973597 8.046731 11.068387 4.897737 6.640131 28 C 6.084224 9.988002 13.536795 7.477766 8.723357 29 C 6.292200 9.408155 12.289118 6.065187 7.786606 30 C 6.770532 10.305641 13.477212 7.270503 8.761474 31 C 8.196127 11.695010 14.736589 8.493709 9.994598 32 H 2.772038 2.352295 6.060888 3.302977 4.110726 33 H 3.292277 3.891147 7.444420 2.589355 2.073134 34 H 3.408391 2.301764 6.355287 3.353323 2.059409 35 H 4.377547 4.973270 6.953532 2.516182 5.183564 36 H 4.786381 3.942320 5.459471 3.088769 5.175385 37 H 3.819860 4.631928 7.073285 3.839013 5.939216 38 H 5.213676 4.605513 6.405974 0.977034 2.440561 39 H 6.462999 4.493011 4.499415 2.319491 3.869519 40 H 6.929778 2.571504 2.608266 5.839984 5.212982 41 H 8.352816 5.195446 2.597134 4.754751 5.470593 42 H 5.868740 3.415431 6.113240 4.877755 2.132966 43 H 2.449011 6.808228 11.101780 6.192167 6.687868 44 H 8.019497 6.365051 7.119606 4.617955 3.129902 45 H 4.442809 8.692043 12.671439 7.061770 7.970951 46 H 4.898033 7.424175 10.143885 3.962485 5.976645 47 H 6.786612 10.847474 14.530953 8.518972 9.634348 48 H 7.114953 9.884681 12.409014 6.215288 8.084426 6 7 8 9 10 6 N 0.000000 7 N 5.070902 0.000000 8 N 6.939610 2.255696 0.000000 9 N 7.609534 10.634242 12.619131 0.000000 10 C 3.223548 2.977719 4.496188 10.363221 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558385 2.426513 3.608685 10.387099 1.547111 13 C 4.667684 3.429264 4.403602 11.811605 1.535048 14 C 3.024193 5.381472 7.022434 10.093712 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517530 4.309031 4.669804 12.910732 2.578574 17 C 5.497027 3.725157 4.736832 12.209905 2.547212 18 C 1.376749 5.972373 7.734901 6.866381 4.435156 19 C 6.848782 5.234994 5.222385 14.210222 3.868332 20 C 6.832541 4.752538 5.280442 13.565734 3.843193 21 C 6.033057 2.198800 1.322379 12.217579 3.600858 22 C 2.313937 6.467526 7.934240 7.778900 4.814402 23 C 7.394417 5.396469 5.486753 14.486442 4.333887 24 C 2.451910 6.674421 8.569326 5.396371 5.539182 25 C 6.379866 1.324081 1.352869 11.665238 4.125836 26 C 3.741733 7.859454 9.644524 4.833329 6.831513 27 C 2.825748 6.459672 8.534799 4.836368 5.589052 28 C 4.875512 8.708230 10.559772 3.510786 7.926307 29 C 4.210826 7.463964 9.553083 3.513664 6.879894 30 C 5.069505 8.536784 10.523241 2.592375 7.953554 31 C 6.464841 9.663487 11.654130 1.162900 9.269884 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931738 2.727349 4.165239 9.403428 2.158223 34 H 4.035027 3.302301 3.920739 11.067064 2.193609 35 H 2.790005 5.280795 7.162725 9.304271 2.824952 36 H 4.061026 5.508385 6.979657 11.054964 2.766180 37 H 3.260368 6.386675 7.983230 10.143537 3.501704 38 H 3.771063 1.927692 4.060081 9.676650 1.934087 39 H 5.267569 3.577580 4.978972 11.507544 2.704053 40 H 7.580473 6.066835 5.770928 15.048753 4.731674 41 H 7.575996 5.333840 5.874454 13.979523 4.713006 42 H 6.384539 3.228064 2.150396 12.828775 4.008292 43 H 3.357448 7.326757 8.676285 7.751872 5.834320 44 H 7.085305 2.103133 2.148642 11.821483 4.961084 45 H 4.105506 8.282548 9.911915 5.634794 7.129416 46 H 2.441786 5.708224 7.866242 5.657898 4.799438 47 H 5.843153 9.662314 11.438480 3.490120 8.908825 48 H 4.840442 7.591802 9.740601 3.495447 7.202450 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487820 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674172 4.430590 5.906456 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858861 5.824877 20 C 4.739307 4.810588 2.442033 4.682426 6.167718 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574181 6.191601 4.755694 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543373 7.039903 5.328388 3.582639 25 C 5.643582 3.476210 4.234974 6.569861 6.144495 26 C 6.169193 6.689529 8.337949 6.600707 4.730884 27 C 5.212650 5.777963 7.045872 5.373710 4.116128 28 C 7.358902 7.810974 9.438497 7.674799 5.977200 29 C 6.574466 7.043203 8.314334 6.644284 5.501769 30 C 7.539533 7.971568 9.434570 7.699987 6.305959 31 C 8.913910 9.291631 10.732734 9.006059 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831465 4.235992 3.112287 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748194 3.875577 2.128540 3.623739 4.939887 40 H 5.154344 5.089974 3.427464 5.639892 6.465345 41 H 5.621765 5.719646 3.427543 5.384585 7.025903 42 H 5.094101 2.876377 3.923201 6.399906 5.613216 43 H 4.949479 5.453526 7.193323 5.796518 3.499384 44 H 6.491989 4.459096 5.035333 7.285574 6.982857 45 H 6.358055 6.877044 8.610106 6.906317 4.863028 46 H 4.554671 5.167794 6.194153 4.614019 3.703126 47 H 8.300479 8.719303 10.425328 8.649489 6.876041 48 H 7.036415 7.468388 8.560262 6.974964 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749319 4.310696 6.805444 4.513111 4.996268 22 C 6.654344 7.295806 1.373546 8.005634 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797606 1.470274 9.262298 9.166513 25 C 4.891068 4.357388 7.234406 5.566052 5.089741 26 C 9.125714 9.157979 2.511751 10.491471 10.523049 27 C 8.103112 7.571860 2.480184 9.406861 8.945047 28 C 10.318578 10.149674 3.780782 11.677298 11.528209 29 C 9.422734 8.738916 3.760231 10.709521 10.101954 30 C 10.458638 9.968724 4.274034 11.783284 11.343954 31 C 11.803154 11.185468 5.703488 13.113486 12.551171 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892991 4.130119 4.760259 4.172761 5.125795 35 H 4.573130 3.844171 4.086317 5.594150 4.999561 36 H 3.385464 2.992913 5.344235 4.165923 3.840261 37 H 4.555324 4.623509 4.298514 5.515392 5.570461 38 H 4.028243 2.921369 4.919087 5.086811 4.241245 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673529 4.796427 7.078577 4.364081 5.360503 43 H 7.572299 8.335509 2.219036 8.912430 9.585646 44 H 5.780118 4.911282 7.940746 6.351340 5.550899 45 H 9.253194 9.552988 2.745352 10.620596 10.891503 46 H 7.335031 6.607421 2.664310 8.594647 7.969981 47 H 11.252831 11.181909 4.657736 12.619994 12.558922 48 H 9.759409 8.818148 4.628111 10.991997 10.148708 21 22 23 24 25 21 C 0.000000 22 C 6.867509 0.000000 23 C 5.063315 8.846823 0.000000 24 C 7.786013 2.540562 9.801302 0.000000 25 C 2.087619 7.659423 5.630179 7.912482 0.000000 26 C 8.847638 3.033577 11.104911 1.402816 9.047195 27 C 7.918419 3.774904 9.755220 1.402566 7.686453 28 C 9.873898 4.416549 12.207279 2.425100 9.858134 29 C 9.047728 4.958017 10.988539 2.425083 8.621141 30 C 9.970233 5.223011 12.161124 2.803999 9.669408 31 C 11.190909 6.628979 13.430965 4.233473 10.738263 32 H 4.946819 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818873 6.134439 4.615525 3.868703 34 H 2.649754 4.587634 5.116978 6.016639 4.136122 35 H 6.394347 4.860307 5.746447 4.886340 6.514141 36 H 6.149230 5.780915 4.332972 6.391115 6.576131 37 H 7.005728 4.634502 5.942483 5.357876 7.589635 38 H 3.681413 5.662938 5.141186 5.599647 3.149104 39 H 4.699353 7.278292 3.375277 7.419475 4.306504 40 H 5.019333 8.504634 2.161953 9.976475 6.308737 41 H 5.786036 9.433602 2.144037 9.841825 5.563822 42 H 1.081225 6.933373 5.151053 8.175992 3.147224 43 H 7.604792 1.080540 9.817461 2.949980 8.465624 44 H 3.132855 8.480300 6.223483 8.477129 1.081300 45 H 9.022575 2.738778 11.351469 2.164044 9.449662 46 H 7.295095 4.034302 8.845743 2.145321 6.955579 47 H 10.738662 5.079315 13.199939 3.408909 10.783043 48 H 9.356949 5.899335 11.139325 3.408914 8.699801 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810709 6.135815 8.077098 7.514726 8.391472 33 H 5.711255 4.899716 6.804201 6.136576 6.993257 34 H 7.054664 6.459474 8.268215 7.765134 8.588247 35 H 6.218213 4.678509 7.157644 5.863375 7.011510 36 H 7.681719 6.358352 8.739049 7.596728 8.708126 37 H 6.509735 5.556622 7.608106 6.806799 7.743843 38 H 6.931572 5.233664 7.778665 6.306008 7.511931 39 H 8.809204 7.014395 9.693010 8.088985 9.378340 40 H 11.146727 10.229903 12.381619 11.560000 12.577641 41 H 11.223119 9.490938 12.155842 10.570241 11.864577 42 H 9.169169 8.471471 10.276761 9.657520 10.504949 43 H 2.928298 4.320987 4.264207 5.322739 5.305431 44 H 9.610216 8.099957 10.308285 8.911040 9.992312 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308625 3.266092 0.000000 34 H 9.947887 2.613179 1.780647 0.000000 35 H 8.253537 3.059570 4.236408 4.734748 0.000000 36 H 9.986896 2.501909 4.709841 4.536120 1.776806 37 H 9.053698 2.480242 4.848698 4.879250 1.774771 38 H 8.676350 4.034271 2.581471 3.457316 3.469739 39 H 10.526382 4.294650 4.527795 4.586461 3.524158 40 H 13.934617 4.494935 6.149070 4.652553 6.469011 41 H 13.009056 5.783252 6.605273 6.127334 5.557050 42 H 11.772420 4.907615 3.594989 2.551402 6.828957 43 H 6.640984 5.149686 4.662030 5.370423 5.916744 44 H 10.962704 6.969927 4.761706 5.188189 7.111025 45 H 4.582913 6.844981 5.921272 7.079259 6.683496 46 H 4.601502 5.562988 4.406975 5.949186 3.821484 47 H 2.673087 8.957341 7.696117 9.110826 8.177075 48 H 2.675442 8.042481 6.624586 8.287314 6.081266 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679205 2.436523 0.000000 40 H 4.977237 6.168502 6.063166 4.950504 0.000000 41 H 4.501197 6.270266 4.793164 2.503316 4.298257 42 H 6.415366 7.181847 4.510657 5.360607 4.650397 43 H 6.817138 5.595815 6.657953 8.339778 9.342867 44 H 7.260024 8.336291 3.674930 4.696779 7.128561 45 H 7.993369 6.720327 7.462441 9.316092 11.186735 46 H 5.525639 4.944607 4.318906 5.993783 9.470377 47 H 9.725515 8.521628 8.810717 10.751661 13.286374 48 H 7.841980 7.221303 6.389055 8.062054 11.900623 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478928 7.598380 0.000000 44 H 5.837698 4.163681 9.288347 0.000000 45 H 11.662569 9.220999 2.269551 10.095541 0.000000 46 H 8.469983 7.912891 4.787381 7.344785 4.295206 47 H 13.207959 11.094222 4.716706 11.239981 2.456076 48 H 10.513071 10.057243 6.343989 8.868982 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382921130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2726 1969. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3501 3073. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000194 -0.000000915 -0.000000603 2 9 0.000000097 -0.000000833 -0.000000261 3 9 -0.000000003 0.000000160 -0.000000177 4 8 -0.000000038 0.000000381 0.000000172 5 7 -0.000000127 -0.000000394 0.000000953 6 7 0.000000042 -0.000000005 -0.000000415 7 7 -0.000000087 0.000000053 0.000001005 8 7 -0.000000073 -0.000000582 0.000001527 9 7 -0.000000147 0.000001025 0.000000177 10 6 -0.000000023 -0.000000049 -0.000000044 11 6 0.000000063 -0.000000139 -0.000000540 12 6 -0.000000008 -0.000000496 0.000000359 13 6 -0.000000011 0.000000016 -0.000000015 14 6 0.000000074 0.000000300 -0.000000860 15 6 0.000000091 -0.000000308 -0.000000500 16 6 0.000000080 -0.000000363 -0.000000198 17 6 -0.000000031 0.000000469 0.000000051 18 6 0.000000074 -0.000000280 -0.000000343 19 6 0.000000056 -0.000000346 -0.000000218 20 6 -0.000000022 0.000000538 -0.000000025 21 6 -0.000000185 -0.000000524 0.000001073 22 6 0.000000100 -0.000000770 -0.000000514 23 6 0.000000001 0.000000108 -0.000000086 24 6 0.000000035 -0.000000001 -0.000000265 25 6 -0.000000320 0.000000104 0.000001561 26 6 0.000000107 -0.000000203 -0.000000319 27 6 -0.000000018 0.000000513 -0.000000170 28 6 0.000000013 0.000000063 -0.000000247 29 6 -0.000000033 0.000000764 -0.000000009 30 6 -0.000000033 0.000000537 -0.000000040 31 6 -0.000000014 0.000000839 0.000000030 32 1 0.000000132 -0.000000455 -0.000000661 33 1 0.000000014 -0.000000430 0.000000423 34 1 0.000000024 -0.000000803 0.000000244 35 1 0.000000063 0.000000620 -0.000000749 36 1 0.000000092 0.000000409 -0.000000905 37 1 0.000000159 0.000000196 -0.000001243 38 1 -0.000000123 0.000000468 0.000000518 39 1 -0.000000077 0.000000793 0.000000115 40 1 0.000000098 -0.000000662 -0.000000314 41 1 -0.000000081 0.000000885 0.000000050 42 1 -0.000000019 -0.000001013 0.000000937 43 1 0.000000150 -0.000001034 -0.000000563 44 1 -0.000000253 0.000000263 0.000001782 45 1 0.000000104 -0.000000575 -0.000000455 46 1 -0.000000063 0.000000653 -0.000000097 47 1 0.000000036 -0.000000108 -0.000000254 48 1 -0.000000111 0.000001134 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001782 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000023 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 84 DE= 1.27D-11 DEPred=-6.02D-12 R=-2.12D+00 Trust test=-2.12D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 -1 0 Eigenvalues --- 0.00115 0.00250 0.00307 0.00360 0.00532 Eigenvalues --- 0.00608 0.00959 0.01295 0.01482 0.01515 Eigenvalues --- 0.01800 0.01929 0.02009 0.02053 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02165 0.02176 Eigenvalues --- 0.02191 0.02201 0.02205 0.02230 0.02244 Eigenvalues --- 0.02252 0.02264 0.02274 0.02292 0.02460 Eigenvalues --- 0.02506 0.02566 0.02876 0.03132 0.03892 Eigenvalues --- 0.04867 0.04918 0.05487 0.05611 0.05656 Eigenvalues --- 0.05711 0.05833 0.06252 0.06416 0.06514 Eigenvalues --- 0.06926 0.08216 0.08299 0.09330 0.12475 Eigenvalues --- 0.14492 0.15021 0.15286 0.15974 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16009 Eigenvalues --- 0.16039 0.16075 0.16220 0.16774 0.17699 Eigenvalues --- 0.17908 0.18813 0.19943 0.22016 0.22181 Eigenvalues --- 0.22721 0.22964 0.23273 0.24046 0.24124 Eigenvalues --- 0.24484 0.24638 0.24794 0.24963 0.25049 Eigenvalues --- 0.25165 0.25801 0.25843 0.26437 0.27266 Eigenvalues --- 0.27402 0.28341 0.29119 0.29881 0.31019 Eigenvalues --- 0.32287 0.32935 0.33962 0.34457 0.34481 Eigenvalues --- 0.34526 0.34549 0.34833 0.34949 0.35229 Eigenvalues --- 0.35395 0.35421 0.35481 0.35520 0.35581 Eigenvalues --- 0.35634 0.35672 0.35950 0.35981 0.36065 Eigenvalues --- 0.36393 0.41413 0.42128 0.42393 0.42502 Eigenvalues --- 0.43051 0.44379 0.45003 0.45578 0.46380 Eigenvalues --- 0.46642 0.46985 0.47411 0.47610 0.47654 Eigenvalues --- 0.48403 0.49383 0.50031 0.51348 0.52564 Eigenvalues --- 0.53238 0.53980 0.55681 0.56875 0.61118 Eigenvalues --- 0.63614 0.66869 1.26587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-8.11000326D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15309056D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 -0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 -0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 -0.00000 -0.00000 2.02875 A30 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.12352 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13223 -0.00000 0.00000 0.00001 0.00001 3.13224 D5 -2.78680 0.00000 0.00000 -0.00001 -0.00001 -2.78681 D6 -0.70751 -0.00000 0.00000 -0.00001 -0.00001 -0.70752 D7 1.41694 -0.00000 0.00000 -0.00001 -0.00001 1.41694 D8 3.10924 0.00000 0.00000 -0.00000 -0.00000 3.10923 D9 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99325 -0.00000 0.00000 0.00000 0.00000 -0.99324 D11 1.09056 0.00000 0.00000 -0.00000 -0.00000 1.09056 D12 -3.13076 -0.00000 0.00000 -0.00000 -0.00000 -3.13076 D13 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 D14 -2.09205 0.00000 0.00000 -0.00001 -0.00001 -2.09205 D15 -0.03019 -0.00000 0.00000 -0.00001 -0.00001 -0.03019 D16 -0.00591 -0.00000 0.00000 -0.00000 -0.00000 -0.00591 D17 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D18 -3.10989 -0.00000 0.00000 0.00000 0.00000 -3.10989 D19 0.03820 -0.00000 0.00000 0.00001 0.00001 0.03820 D20 -0.00641 -0.00000 0.00000 -0.00000 -0.00000 -0.00641 D21 -3.12213 -0.00000 0.00000 -0.00000 -0.00000 -3.12213 D22 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D23 -3.13358 0.00000 0.00000 -0.00000 -0.00000 -3.13358 D24 0.00469 -0.00000 0.00000 -0.00000 -0.00000 0.00469 D25 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 0.00813 -0.00000 0.00000 0.00000 0.00000 0.00813 D27 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D30 -0.90413 -0.00000 0.00000 -0.00000 -0.00000 -0.90413 D31 1.26065 0.00000 0.00000 -0.00000 -0.00000 1.26065 D32 -2.97321 -0.00000 0.00000 -0.00000 -0.00000 -2.97322 D33 -2.97437 -0.00000 0.00000 -0.00000 -0.00000 -2.97437 D34 -0.80959 0.00000 0.00000 -0.00000 -0.00000 -0.80959 D35 1.23973 -0.00000 0.00000 -0.00000 -0.00000 1.23973 D36 1.19204 0.00000 0.00000 -0.00000 -0.00000 1.19204 D37 -2.92637 0.00000 0.00000 -0.00000 -0.00000 -2.92637 D38 -0.87704 -0.00000 0.00000 -0.00000 -0.00000 -0.87705 D39 1.16463 0.00000 0.00000 0.00000 0.00000 1.16464 D40 -0.91978 -0.00000 0.00000 0.00000 0.00000 -0.91978 D41 -3.01955 0.00000 0.00000 0.00000 0.00000 -3.01954 D42 -3.06798 0.00000 0.00000 0.00000 0.00000 -3.06797 D43 1.13079 -0.00000 0.00000 0.00000 0.00000 1.13079 D44 -0.96897 0.00000 0.00000 0.00000 0.00000 -0.96897 D45 -0.96338 0.00000 0.00000 0.00000 0.00000 -0.96338 D46 -3.04780 0.00000 0.00000 0.00000 0.00000 -3.04780 D47 1.13562 0.00000 0.00000 0.00000 0.00000 1.13562 D48 -3.08662 0.00000 0.00000 0.00000 0.00000 -3.08662 D49 0.06278 0.00000 0.00000 0.00000 0.00000 0.06279 D50 1.13724 -0.00000 0.00000 0.00000 0.00000 1.13724 D51 -1.99654 -0.00000 0.00000 0.00000 0.00000 -1.99654 D52 -0.97493 0.00000 0.00000 0.00000 0.00000 -0.97493 D53 2.17448 0.00000 0.00000 0.00000 0.00000 2.17448 D54 1.12486 -0.00000 0.00000 -0.00000 -0.00000 1.12486 D55 -0.97669 -0.00000 0.00000 -0.00000 -0.00000 -0.97670 D56 -3.06751 -0.00000 0.00000 -0.00000 -0.00000 -3.06751 D57 -1.06891 0.00000 0.00000 -0.00000 -0.00000 -1.06891 D58 3.11272 0.00000 0.00000 -0.00000 -0.00000 3.11272 D59 1.02190 0.00000 0.00000 -0.00000 -0.00000 1.02190 D60 -3.11860 -0.00000 0.00000 -0.00000 -0.00000 -3.11860 D61 1.06304 -0.00000 0.00000 -0.00000 -0.00000 1.06303 D62 -1.02778 -0.00000 0.00000 -0.00000 -0.00000 -1.02778 D63 1.93912 -0.00000 0.00000 -0.00001 -0.00001 1.93911 D64 -1.23011 -0.00000 0.00000 -0.00001 -0.00001 -1.23012 D65 -2.16769 -0.00000 0.00000 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0.00000 3.13193 D84 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13419 -0.00000 0.00000 -0.00001 -0.00001 -3.13419 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D89 -3.03674 -0.00000 0.00000 -0.00005 -0.00005 -3.03679 D90 0.10567 -0.00000 0.00000 -0.00005 -0.00005 0.10562 D91 0.11073 -0.00000 0.00000 -0.00006 -0.00006 0.11068 D92 -3.03004 -0.00000 0.00000 -0.00006 -0.00006 -3.03010 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D97 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00001 -0.00001 0.01444 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00001 -0.00001 -3.12797 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13658 D106 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00423 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13934 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00001 0.00001 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.620059D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735705 2.573461 2 9 0 -3.567715 -1.080802 1.756218 3 9 0 -7.015162 -1.102654 -1.407341 4 8 0 -0.869540 0.254847 -1.276625 5 7 0 -2.101419 2.039941 0.701068 6 7 0 1.542119 -1.029968 0.243574 7 7 0 -1.792118 2.733229 -0.416276 8 7 0 -3.458203 3.759783 0.705556 9 7 0 8.625544 0.996949 -1.659501 10 6 0 -1.554068 -0.222823 -0.148140 11 6 0 -0.890933 -1.577604 0.259572 12 6 0 -1.412765 0.801643 1.002537 13 6 0 -3.035294 -0.462269 -0.472184 14 6 0 -0.803683 -2.531186 -0.935102 15 6 0 0.471258 -1.400486 0.875061 16 6 0 -3.968250 -0.876543 0.479092 17 6 0 -3.517111 -0.278007 -1.770393 18 6 0 2.642942 -0.980765 1.068927 19 6 0 -5.306170 -1.098201 0.197453 20 6 0 -4.851308 -0.488156 -2.104652 21 6 0 -3.097144 2.664150 1.352015 22 6 0 2.394492 -1.330947 2.373638 23 6 0 -5.726272 -0.895028 -1.109091 24 6 0 3.935805 -0.567074 0.504063 25 6 0 -2.635867 3.752549 -0.368672 26 6 0 5.120703 -0.612679 1.253618 27 6 0 3.993205 -0.111807 -0.821316 28 6 0 6.326432 -0.211302 0.702666 29 6 0 5.194630 0.291245 -1.382647 30 6 0 6.371505 0.245291 -0.622810 31 6 0 7.614132 0.659692 -1.195129 32 1 0 -1.539167 -2.019390 1.023180 33 1 0 -0.350885 1.020552 1.141935 34 1 0 -1.825744 0.413256 1.933571 35 1 0 -0.142108 -2.116915 -1.697056 36 1 0 -1.792070 -2.691349 -1.373495 37 1 0 -0.407287 -3.498339 -0.614856 38 1 0 -1.043321 1.214382 -1.337370 39 1 0 -2.808356 0.031752 -2.530126 40 1 0 -5.993343 -1.417635 0.971676 41 1 0 -5.213276 -0.341958 -3.116040 42 1 0 -3.514941 2.294102 2.278059 43 1 0 3.077211 -1.367802 3.210360 44 1 0 -2.648533 4.514073 -1.136221 45 1 0 5.108000 -0.972486 2.277390 46 1 0 3.076953 -0.079049 -1.400301 47 1 0 7.237927 -0.251426 1.289570 48 1 0 5.229527 0.643734 -2.408140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623867 4.273435 6.295122 0.000000 5 N 5.083522 3.605885 6.202110 2.935192 0.000000 6 N 2.562773 5.329266 8.715380 3.126956 4.786335 7 N 5.943729 4.734904 6.555639 2.780958 1.350842 8 N 7.164145 4.954508 6.384324 4.786940 2.190603 9 N 9.356669 12.831981 15.783016 9.531733 11.033034 10 C 3.868393 2.901290 5.673027 1.403647 2.478074 11 C 2.836043 3.106755 6.364774 2.391283 3.840160 12 C 3.680458 2.958959 6.389108 2.405963 1.448624 13 C 5.015972 2.373148 4.138111 2.419064 2.917139 14 C 3.915311 4.121492 6.391102 2.807660 5.025572 15 C 1.752095 4.146316 7.832275 3.027807 4.299474 16 C 5.225327 1.353957 3.590743 3.736922 3.469900 17 C 6.255214 3.617185 3.612230 2.745428 3.672218 18 C 2.539673 6.249371 9.971245 4.400668 5.636395 19 C 6.528649 2.335011 2.344363 4.866963 4.513534 20 C 7.397159 4.111588 2.355019 4.134266 4.671748 21 C 5.965234 3.795982 6.095386 4.204367 1.343442 22 C 1.713746 5.999307 10.143446 5.147142 5.862900 23 C 7.489788 3.592197 1.339141 4.993808 5.003027 24 C 3.981609 7.624607 11.129420 5.190159 6.579013 25 C 7.083931 5.361416 6.620427 4.022214 2.088780 26 C 4.709848 8.715524 12.433825 6.560316 7.713673 27 C 4.973598 8.046747 11.068394 4.897758 6.640189 28 C 6.084225 9.988000 13.536793 7.477760 8.723346 29 C 6.292201 9.408171 12.289124 6.065206 7.786664 30 C 6.770533 10.305649 13.477214 7.270509 8.761499 31 C 8.196129 11.695019 14.736592 8.493717 9.994627 32 H 2.772040 2.352297 6.060888 3.302977 4.110724 33 H 3.292265 3.891147 7.444421 2.589351 2.073134 34 H 3.408374 2.301766 6.355292 3.353323 2.059409 35 H 4.377554 4.973270 6.953527 2.516182 5.183565 36 H 4.786386 3.942320 5.459468 3.088773 5.175386 37 H 3.819870 4.631931 7.073284 3.839014 5.939216 38 H 5.213669 4.605510 6.405969 0.977034 2.440563 39 H 6.462994 4.493012 4.499415 2.319493 3.869522 40 H 6.929776 2.571504 2.608266 5.839984 5.212978 41 H 8.352812 5.195446 2.597134 4.754751 5.470594 42 H 5.868720 3.415418 6.113238 4.877754 2.132966 43 H 2.449010 6.808226 11.101777 6.192162 6.687860 44 H 8.019487 6.365039 7.119591 4.617957 3.129902 45 H 4.442810 8.692030 12.671434 7.061753 7.970899 46 H 4.898035 7.424200 10.143895 3.962523 5.976739 47 H 6.786612 10.847466 14.530948 8.518961 9.634318 48 H 7.114955 9.884704 12.409024 6.215318 8.084512 6 7 8 9 10 6 N 0.000000 7 N 5.070916 0.000000 8 N 6.939622 2.255696 0.000000 9 N 7.609533 10.634282 12.619179 0.000000 10 C 3.223553 2.977719 4.496186 10.363230 0.000000 11 C 2.493973 4.455580 5.939485 10.043629 1.562501 12 C 3.558393 2.426513 3.608685 10.387119 1.547112 13 C 4.667687 3.429260 4.403595 11.811612 1.535047 14 C 3.024189 5.381473 7.022431 10.093701 2.551651 15 C 1.297229 4.886514 6.488279 8.869277 2.556515 16 C 5.517533 4.309024 4.669791 12.910739 2.578574 17 C 5.497028 3.725155 4.736828 12.209909 2.547212 18 C 1.376750 5.972381 7.734908 6.866381 4.435157 19 C 6.848784 5.234987 5.222371 14.210228 3.868332 20 C 6.832542 4.752534 5.280436 13.565737 3.843193 21 C 6.033067 2.198800 1.322379 12.217618 3.600856 22 C 2.313936 6.467523 7.934234 7.778902 4.814398 23 C 7.394418 5.396463 5.486743 14.486447 4.333887 24 C 2.451910 6.674439 8.569344 5.396371 5.539186 25 C 6.379880 1.324081 1.352869 11.665288 4.125834 26 C 3.741736 7.859436 9.644503 4.833329 6.831506 27 C 2.825745 6.459740 8.534871 4.836368 5.589071 28 C 4.875513 8.708223 10.559764 3.510786 7.926303 29 C 4.210824 7.464034 9.553160 3.513664 6.879912 30 C 5.069505 8.536816 10.523278 2.592375 7.953562 31 C 6.464840 9.663524 11.654174 1.162900 9.269892 32 H 3.328823 4.972264 6.097740 10.936929 2.144730 33 H 2.931748 2.727349 4.165242 9.403450 2.158223 34 H 4.035031 3.302301 3.920738 11.067080 2.193610 35 H 2.790003 5.280798 7.162724 9.304260 2.824952 36 H 4.061024 5.508386 6.979654 11.054954 2.766181 37 H 3.260359 6.386677 7.983228 10.143516 3.501705 38 H 3.771072 1.927695 4.060083 9.676672 1.934086 39 H 5.267570 3.577581 4.978972 11.507548 2.704054 40 H 7.580475 6.066827 5.770911 15.048759 4.731673 41 H 7.575996 5.333837 5.874449 13.979524 4.713006 42 H 6.384545 3.228064 2.150396 12.828809 4.008289 43 H 3.357448 7.326753 8.676278 7.751876 5.834316 44 H 7.085321 2.103133 2.148642 11.821539 4.961083 45 H 4.105511 8.282499 9.911855 5.634793 7.129400 46 H 2.441780 5.708333 7.866354 5.657898 4.799472 47 H 5.843156 9.662287 11.438447 3.490120 8.908816 48 H 4.840438 7.591903 9.740714 3.495447 7.202477 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531070 3.902970 3.078116 0.000000 15 C 1.505245 2.900890 3.871850 2.486091 0.000000 16 C 3.163788 3.101741 1.395333 3.840869 4.487820 17 C 3.564621 3.644593 1.396942 3.624531 4.915839 18 C 3.674173 4.430592 5.906456 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858860 5.824877 20 C 4.739305 4.810590 2.442033 4.682423 6.167717 21 C 4.904414 2.535389 3.620224 6.122286 5.429755 22 C 3.914605 4.574174 6.191598 4.755698 2.439139 23 C 5.071454 5.093525 2.798981 5.190296 6.526999 24 C 4.937444 5.543381 7.039906 5.328384 3.582640 25 C 5.643582 3.476210 4.234967 6.569860 6.144498 26 C 6.169196 6.689511 8.337944 6.600721 4.730887 27 C 5.212646 5.778005 7.045886 5.373683 4.116127 28 C 7.358904 7.810964 9.438494 7.674808 5.977202 29 C 6.574463 7.043244 8.314348 6.644258 5.501768 30 C 7.539533 7.971584 9.434575 7.699979 6.305959 31 C 8.913909 9.291650 10.732741 9.006049 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796540 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831468 4.235992 3.112285 35 H 2.163328 4.173769 3.550872 1.090814 2.739575 36 H 2.172414 4.241508 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718949 38 H 3.220036 2.404581 2.743659 3.774722 3.745174 39 H 3.748193 3.875579 2.128540 3.623737 4.939886 40 H 5.154345 5.089974 3.427464 5.639891 6.465345 41 H 5.621763 5.719648 3.427543 5.384581 7.025901 42 H 5.094096 2.876375 3.923198 6.399901 5.613213 43 H 4.949478 5.453518 7.193319 5.796521 3.499383 44 H 6.491989 4.459097 5.035326 7.285574 6.982861 45 H 6.358063 6.877003 8.610094 6.906349 4.863034 46 H 4.554664 5.167864 6.194177 4.613970 3.703123 47 H 8.300483 8.719279 10.425320 8.649506 6.876043 48 H 7.036409 7.468447 8.560282 6.974925 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749310 4.310695 6.805448 4.513103 4.996266 22 C 6.654342 7.295802 1.373546 8.005632 8.559614 23 C 2.369243 2.387137 8.648402 1.387380 1.386452 24 C 7.910150 7.797607 1.470274 9.262301 9.166514 25 C 4.891057 4.357384 7.234416 5.566039 5.089733 26 C 9.125710 9.157974 2.511752 10.491468 10.523045 27 C 8.103125 7.571870 2.480184 9.406871 8.945054 28 C 10.318575 10.149671 3.780783 11.677296 11.528206 29 C 9.422747 8.738926 3.760231 10.709532 10.101961 30 C 10.458644 9.968728 4.274034 11.783289 11.343956 31 C 11.803160 11.185472 5.703488 13.113492 12.551174 32 H 2.739083 3.840408 4.309393 3.964937 4.806068 33 H 4.138074 4.493651 3.601889 5.471381 5.750681 34 H 2.892995 4.130123 4.760258 4.172766 5.125800 35 H 4.573129 3.844166 4.086318 5.594147 4.999555 36 H 3.385463 2.992912 5.344235 4.165921 3.840259 37 H 4.555326 4.623507 4.298511 5.515393 5.570459 38 H 4.028239 2.921365 4.919092 5.086807 4.241240 39 H 3.350485 1.084195 6.610221 3.867241 2.150577 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924246 3.399966 1.084112 42 H 3.673521 4.796427 7.078579 4.364074 5.360503 43 H 7.572296 8.335505 2.219037 8.912428 9.585642 44 H 5.780106 4.911276 7.940757 6.351326 5.550889 45 H 9.253183 9.552979 2.745353 10.620588 10.891496 46 H 7.335053 6.607438 2.664309 8.594663 7.969993 47 H 11.252824 11.181902 4.657736 12.619989 12.558916 48 H 9.759428 8.818163 4.628111 10.992013 10.148719 21 22 23 24 25 21 C 0.000000 22 C 6.867501 0.000000 23 C 5.063309 8.846821 0.000000 24 C 7.786026 2.540563 9.801304 0.000000 25 C 2.087619 7.659419 5.630168 7.912502 0.000000 26 C 8.847615 3.033576 11.104908 1.402817 9.047177 27 C 7.918481 3.774906 9.755228 1.402567 7.686528 28 C 9.873888 4.416549 12.207277 2.425100 9.858127 29 C 9.047793 4.958020 10.988547 2.425083 8.621221 30 C 9.970262 5.223013 12.161127 2.803999 9.669447 31 C 11.190944 6.628981 13.430969 4.233473 10.738308 32 H 4.946814 4.215609 4.831420 5.688060 6.037821 33 H 3.207411 3.818866 6.134439 4.615534 3.868705 34 H 2.649753 4.587623 5.116983 6.016642 4.136121 35 H 6.394345 4.860312 5.746443 4.886339 6.514142 36 H 6.149227 5.780917 4.332970 6.391113 6.576130 37 H 7.005725 4.634506 5.942483 5.357868 7.589635 38 H 3.681414 5.662936 5.141182 5.599657 3.149106 39 H 4.699355 7.278289 3.375277 7.419475 4.306504 40 H 5.019323 8.504633 2.161953 9.976478 6.308723 41 H 5.786036 9.433599 2.144037 9.841824 5.563816 42 H 1.081225 6.933362 5.151050 8.176002 3.147224 43 H 7.604784 1.080540 9.817458 2.949982 8.465620 44 H 3.132855 8.480298 6.223470 8.477151 1.081300 45 H 9.022518 2.738775 11.351463 2.164044 9.449607 46 H 7.295194 4.034306 8.845756 2.145320 6.955696 47 H 10.738630 5.079314 13.199934 3.408909 10.783014 48 H 9.357045 5.899338 11.139337 3.408915 8.699918 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413138 1.402638 1.401607 0.000000 31 C 3.719203 3.721030 2.453248 2.454568 1.429475 32 H 6.810713 6.135811 8.077101 7.514723 8.391471 33 H 5.711234 4.899766 6.804189 6.136623 6.993274 34 H 7.054644 6.459509 8.268202 7.765168 8.588258 35 H 6.218229 4.678481 7.157655 5.863348 7.011503 36 H 7.681733 6.358328 8.739058 7.596705 8.708119 37 H 6.509754 5.556578 7.608117 6.806756 7.743827 38 H 6.931563 5.233706 7.778662 6.306050 7.511949 39 H 8.809199 7.014405 9.693006 8.088994 9.378343 40 H 11.146725 10.229914 12.381618 11.560011 12.577646 41 H 11.223115 9.490943 12.155839 10.570245 11.864578 42 H 9.169144 8.471527 10.276747 9.657579 10.504974 43 H 2.928295 4.320993 4.264207 5.322745 5.305434 44 H 9.610199 8.100037 10.308281 8.911128 9.992356 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308645 3.266093 0.000000 34 H 9.947901 2.613179 1.780647 0.000000 35 H 8.253528 3.059570 4.236408 4.734748 0.000000 36 H 9.986887 2.501908 4.709842 4.536121 1.776806 37 H 9.053679 2.480243 4.848698 4.879249 1.774771 38 H 8.676370 4.034271 2.581470 3.457317 3.469740 39 H 10.526385 4.294649 4.527795 4.586466 3.524153 40 H 13.934623 4.494936 6.149071 4.652557 6.469009 41 H 13.009058 5.783251 6.605272 6.127339 5.557043 42 H 11.772450 4.907608 3.594990 2.551400 6.828954 43 H 6.640988 5.149686 4.662023 5.370411 5.916748 44 H 10.962755 6.969924 4.761708 5.188189 7.111026 45 H 4.582912 6.844990 5.921224 7.079216 6.683530 46 H 4.601502 5.562980 4.407058 5.949244 3.821428 47 H 2.673087 8.957345 7.696090 9.110799 8.177095 48 H 2.675442 8.042475 6.624652 8.287365 6.081223 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810022 0.000000 39 H 3.128244 4.679203 2.436520 0.000000 40 H 4.977236 6.168504 6.063162 4.950504 0.000000 41 H 4.501194 6.270263 4.793160 2.503316 4.298257 42 H 6.415361 7.181841 4.510657 5.360610 4.650388 43 H 6.817140 5.595819 6.657951 8.339774 9.342866 44 H 7.260023 8.336291 3.674932 4.696778 7.128545 45 H 7.993399 6.720373 7.462415 9.316083 11.186728 46 H 5.525596 4.944533 4.318979 5.993801 9.470394 47 H 9.725532 8.521653 8.810702 10.751655 13.286369 48 H 7.841944 7.221240 6.389116 8.062070 11.900639 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478924 7.598368 0.000000 44 H 5.837690 4.163681 9.288345 0.000000 45 H 11.662563 9.220939 2.269541 10.095488 0.000000 46 H 8.469992 7.912979 4.787388 7.344909 4.295206 47 H 13.207953 11.094187 4.716703 11.239952 2.456075 48 H 10.513079 10.057330 6.343996 8.869110 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740795 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381650507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3042 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3391 2503. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000047 -0.000000941 -0.000000807 2 9 0.000000078 -0.000000819 -0.000000311 3 9 -0.000000072 0.000000150 -0.000000175 4 8 -0.000000103 0.000000423 -0.000000014 5 7 -0.000000281 -0.000000407 0.000000863 6 7 0.000000116 -0.000000076 -0.000000306 7 7 -0.000000032 0.000000080 0.000000991 8 7 -0.000000107 -0.000000376 0.000001370 9 7 -0.000000116 0.000001038 0.000000159 10 6 0.000000152 -0.000000096 0.000000236 11 6 0.000000104 -0.000000073 -0.000000452 12 6 0.000000015 -0.000000397 0.000000254 13 6 -0.000000064 0.000000054 -0.000000265 14 6 0.000000113 0.000000207 -0.000000930 15 6 0.000000077 -0.000000223 -0.000000379 16 6 0.000000022 -0.000000455 0.000000061 17 6 -0.000000037 0.000000494 0.000000033 18 6 -0.000000009 -0.000000227 -0.000000441 19 6 -0.000000010 -0.000000323 -0.000000263 20 6 -0.000000203 0.000000471 0.000000061 21 6 0.000000099 -0.000000737 0.000001153 22 6 0.000000226 -0.000000746 -0.000000462 23 6 0.000000242 0.000000183 -0.000000211 24 6 0.000000074 -0.000000008 -0.000000318 25 6 -0.000000323 -0.000000034 0.000001663 26 6 0.000000130 -0.000000176 -0.000000393 27 6 -0.000000076 0.000000504 -0.000000113 28 6 -0.000000089 -0.000000001 -0.000000188 29 6 -0.000000002 0.000000765 0.000000106 30 6 0.000000006 0.000000569 -0.000000129 31 6 -0.000000080 0.000000830 0.000000057 32 1 0.000000147 -0.000000485 -0.000000651 33 1 -0.000000057 -0.000000399 0.000000450 34 1 -0.000000011 -0.000000850 0.000000237 35 1 0.000000049 0.000000637 -0.000000729 36 1 0.000000077 0.000000422 -0.000000912 37 1 0.000000131 0.000000209 -0.000001242 38 1 -0.000000027 0.000000490 0.000000515 39 1 -0.000000037 0.000000780 0.000000163 40 1 0.000000120 -0.000000671 -0.000000302 41 1 -0.000000072 0.000000879 0.000000081 42 1 -0.000000153 -0.000000989 0.000001038 43 1 0.000000191 -0.000001020 -0.000000576 44 1 -0.000000255 0.000000259 0.000001773 45 1 0.000000096 -0.000000624 -0.000000455 46 1 -0.000000031 0.000000679 -0.000000075 47 1 0.000000059 -0.000000128 -0.000000267 48 1 -0.000000121 0.000001160 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001773 RMS 0.000000499 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 0.000000043 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 85 DE= 3.09D-11 DEPred=-8.62D-12 R=-3.59D+00 Trust test=-3.59D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00113 0.00275 0.00299 0.00368 0.00531 Eigenvalues --- 0.00585 0.00959 0.01289 0.01483 0.01510 Eigenvalues --- 0.01801 0.01927 0.02009 0.02052 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02166 0.02176 Eigenvalues --- 0.02191 0.02202 0.02206 0.02230 0.02243 Eigenvalues --- 0.02250 0.02264 0.02272 0.02291 0.02462 Eigenvalues --- 0.02506 0.02565 0.02873 0.03135 0.03889 Eigenvalues --- 0.04865 0.04918 0.05482 0.05609 0.05650 Eigenvalues --- 0.05705 0.05835 0.06257 0.06406 0.06514 Eigenvalues --- 0.06929 0.08221 0.08293 0.09329 0.12473 Eigenvalues --- 0.14453 0.15032 0.15326 0.15970 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16041 0.16074 0.16211 0.16763 0.17708 Eigenvalues --- 0.17916 0.18822 0.20043 0.22017 0.22189 Eigenvalues --- 0.22728 0.22992 0.23252 0.24036 0.24116 Eigenvalues --- 0.24497 0.24636 0.24788 0.24962 0.25049 Eigenvalues --- 0.25177 0.25800 0.25842 0.26458 0.27245 Eigenvalues --- 0.27386 0.28331 0.29137 0.29873 0.31039 Eigenvalues --- 0.32311 0.32946 0.33992 0.34453 0.34483 Eigenvalues --- 0.34512 0.34556 0.34834 0.34933 0.35227 Eigenvalues --- 0.35396 0.35421 0.35479 0.35519 0.35577 Eigenvalues --- 0.35628 0.35678 0.35951 0.35992 0.36069 Eigenvalues --- 0.36423 0.41379 0.42143 0.42374 0.42523 Eigenvalues --- 0.43050 0.44448 0.44950 0.45571 0.46372 Eigenvalues --- 0.46643 0.46913 0.47398 0.47598 0.47650 Eigenvalues --- 0.48389 0.49383 0.50041 0.51398 0.52525 Eigenvalues --- 0.53232 0.53965 0.55649 0.56877 0.61079 Eigenvalues --- 0.63542 0.66941 1.26518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.02458171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12974849D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02875 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 0.00000 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2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 -0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 -0.00000 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-0.00000 -0.00337 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.204899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735718 2.573468 2 9 0 -3.567713 -1.080793 1.756229 3 9 0 -7.015169 -1.102657 -1.407321 4 8 0 -0.869542 0.254819 -1.276636 5 7 0 -2.101405 2.039944 0.701037 6 7 0 1.542113 -1.029970 0.243582 7 7 0 -1.792092 2.733217 -0.416314 8 7 0 -3.458167 3.759803 0.705505 9 7 0 8.625524 0.997006 -1.659485 10 6 0 -1.554068 -0.222835 -0.148143 11 6 0 -0.890937 -1.577613 0.259584 12 6 0 -1.412761 0.801644 1.002522 13 6 0 -3.035296 -0.462279 -0.472181 14 6 0 -0.803690 -2.531208 -0.935080 15 6 0 0.471254 -1.400492 0.875071 16 6 0 -3.968251 -0.876542 0.479102 17 6 0 -3.517117 -0.278025 -1.770389 18 6 0 2.642939 -0.980771 1.068932 19 6 0 -5.306172 -1.098198 0.197468 20 6 0 -4.851315 -0.488172 -2.104643 21 6 0 -3.097122 2.664172 1.351976 22 6 0 2.394494 -1.330958 2.373643 23 6 0 -5.726277 -0.895033 -1.109076 24 6 0 3.935800 -0.567073 0.504068 25 6 0 -2.635829 3.752548 -0.368721 26 6 0 5.120714 -0.612770 1.253589 27 6 0 3.993178 -0.111705 -0.821277 28 6 0 6.326440 -0.211379 0.702641 29 6 0 5.194600 0.291362 -1.382605 30 6 0 6.371493 0.245319 -0.622799 31 6 0 7.614115 0.659737 -1.195115 32 1 0 -1.539171 -2.019389 1.023198 33 1 0 -0.350880 1.020548 1.141921 34 1 0 -1.825746 0.413270 1.933558 35 1 0 -0.142112 -2.116948 -1.697036 36 1 0 -1.792077 -2.691371 -1.373472 37 1 0 -0.407299 -3.498360 -0.614822 38 1 0 -1.043310 1.214356 -1.337387 39 1 0 -2.808362 0.031725 -2.530127 40 1 0 -5.993344 -1.417624 0.971696 41 1 0 -5.213285 -0.341980 -3.116031 42 1 0 -3.514926 2.294140 2.278023 43 1 0 3.077215 -1.367807 3.210363 44 1 0 -2.648484 4.514063 -1.136278 45 1 0 5.108027 -0.972666 2.277331 46 1 0 3.076914 -0.078880 -1.400239 47 1 0 7.237949 -0.251575 1.289519 48 1 0 5.229481 0.643932 -2.408071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623876 4.273436 6.295122 0.000000 5 N 5.083541 3.605896 6.202112 2.935191 0.000000 6 N 2.562773 5.329260 8.715380 3.126952 4.786320 7 N 5.943742 4.734918 6.555651 2.780955 1.350842 8 N 7.164165 4.954532 6.384342 4.786938 2.190602 9 N 9.356667 12.831967 15.783012 9.531720 11.032986 10 C 3.868401 2.901291 5.673028 1.403647 2.478074 11 C 2.836042 3.106752 6.364776 2.391284 3.840160 12 C 3.680476 2.958963 6.389106 2.405964 1.448624 13 C 5.015978 2.373148 4.138111 2.419064 2.917141 14 C 3.915303 4.121489 6.391107 2.807658 5.025572 15 C 1.752094 4.146313 7.832277 3.027809 4.299472 16 C 5.225331 1.353957 3.590743 3.736922 3.469908 17 C 6.255220 3.617185 3.612230 2.745427 3.672215 18 C 2.539673 6.249367 9.971246 4.400669 5.636388 19 C 6.528652 2.335011 2.344363 4.866963 4.513541 20 C 7.397164 4.111588 2.355019 4.134265 4.671746 21 C 5.965256 3.796003 6.095393 4.204366 1.343442 22 C 1.713746 5.999308 10.143449 5.147150 5.862908 23 C 7.489792 3.592197 1.339141 4.993808 5.003029 24 C 3.981608 7.624600 11.129419 5.190156 6.578995 25 C 7.083946 5.361436 6.620447 4.022211 2.088780 26 C 4.709848 8.715530 12.433829 6.560329 7.713703 27 C 4.973596 8.046723 11.068385 4.897728 6.640104 28 C 6.084224 9.988003 13.536796 7.477769 8.723361 29 C 6.292199 9.408147 12.289116 6.065178 7.786578 30 C 6.770532 10.305637 13.477211 7.270500 8.761462 31 C 8.196127 11.695006 14.736588 8.493706 9.994583 32 H 2.772038 2.352293 6.060889 3.302978 4.110727 33 H 3.292280 3.891147 7.444420 2.589357 2.073134 34 H 3.408397 2.301764 6.355283 3.353324 2.059410 35 H 4.377545 4.973269 6.953534 2.516181 5.183563 36 H 4.786380 3.942318 5.459473 3.088767 5.175385 37 H 3.819856 4.631925 7.073287 3.839013 5.939216 38 H 5.213677 4.605516 6.405977 0.977035 2.440560 39 H 6.463001 4.493011 4.499416 2.319490 3.869515 40 H 6.929778 2.571504 2.608266 5.839984 5.212986 41 H 8.352817 5.195446 2.597134 4.754750 5.470591 42 H 5.868748 3.415440 6.113239 4.877754 2.132966 43 H 2.449011 6.808227 11.101780 6.192170 6.687869 44 H 8.019500 6.365060 7.119617 4.617954 3.129902 45 H 4.442810 8.692048 12.671442 7.061779 7.970974 46 H 4.898032 7.424163 10.143881 3.962467 5.976601 47 H 6.786613 10.847477 14.530955 8.518978 9.634360 48 H 7.114953 9.884670 12.409010 6.215275 8.084386 6 7 8 9 10 6 N 0.000000 7 N 5.070894 0.000000 8 N 6.939604 2.255695 0.000000 9 N 7.609534 10.634220 12.619105 0.000000 10 C 3.223547 2.977720 4.496189 10.363217 0.000000 11 C 2.493973 4.455578 5.939489 10.043631 1.562500 12 C 3.558382 2.426513 3.608685 10.387089 1.547111 13 C 4.667684 3.429268 4.403606 11.811602 1.535048 14 C 3.024195 5.381471 7.022435 10.093718 2.551651 15 C 1.297229 4.886508 6.488278 8.869277 2.556515 16 C 5.517529 4.309037 4.669812 12.910728 2.578575 17 C 5.497028 3.725159 4.736833 12.209903 2.547212 18 C 1.376749 5.972367 7.734896 6.866381 4.435155 19 C 6.848781 5.235000 5.222394 14.210219 3.868332 20 C 6.832542 4.752541 5.280444 13.565733 3.843193 21 C 6.033053 2.198800 1.322379 12.217560 3.600859 22 C 2.313937 6.467525 7.934240 7.778899 4.814403 23 C 7.394417 5.396474 5.486759 14.486441 4.333887 24 C 2.451909 6.674411 8.569316 5.396371 5.539181 25 C 6.379859 1.324081 1.352869 11.665211 4.125837 26 C 3.741732 7.859459 9.644532 4.833329 6.831517 27 C 2.825749 6.459639 8.534763 4.836368 5.589043 28 C 4.875511 8.708230 10.559774 3.510786 7.926308 29 C 4.210827 7.463930 9.553045 3.513664 6.879885 30 C 5.069505 8.536767 10.523222 2.592375 7.953551 31 C 6.464841 9.663467 11.654107 1.162900 9.269880 32 H 3.328823 4.972266 6.097749 10.936931 2.144730 33 H 2.931734 2.727348 4.165238 9.403418 2.158224 34 H 4.035026 3.302301 3.920740 11.067057 2.193608 35 H 2.790007 5.280794 7.162725 9.304276 2.824952 36 H 4.061027 5.508385 6.979660 11.054969 2.766180 37 H 3.260371 6.386675 7.983232 10.143547 3.501704 38 H 3.771058 1.927690 4.060079 9.676639 1.934087 39 H 5.267570 3.577579 4.978969 11.507543 2.704053 40 H 7.580472 6.066842 5.770938 15.048750 4.731674 41 H 7.575998 5.333842 5.874454 13.979523 4.713006 42 H 6.384537 3.228064 2.150396 12.828759 4.008293 43 H 3.357448 7.326755 8.676284 7.751870 5.834321 44 H 7.085297 2.103133 2.148642 11.821451 4.961085 45 H 4.105503 8.282568 9.911941 5.634795 7.129423 46 H 2.441789 5.708171 7.866189 5.657898 4.799423 47 H 5.843152 9.662323 11.438493 3.490120 8.908830 48 H 4.840444 7.591752 9.740546 3.495447 7.202437 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101742 1.395334 3.840869 4.487819 17 C 3.564624 3.644590 1.396942 3.624536 4.915841 18 C 3.674172 4.430589 5.906456 4.277753 2.220351 19 C 4.441622 4.406377 2.451469 4.858861 5.824877 20 C 4.739308 4.810587 2.442033 4.682429 6.167720 21 C 4.904418 2.535390 3.620231 6.122290 5.429755 22 C 3.914606 4.574183 6.191602 4.755694 2.439140 23 C 5.071456 5.093523 2.798980 5.190300 6.527000 24 C 4.937444 5.543370 7.039902 5.328389 3.582639 25 C 5.643583 3.476210 4.234979 6.569862 6.144493 26 C 6.169191 6.689537 8.337952 6.600700 4.730884 27 C 5.212651 5.777944 7.045866 5.373723 4.116129 28 C 7.358901 7.810978 9.438499 7.674796 5.977200 29 C 6.574467 7.043184 8.314328 6.644296 5.501769 30 C 7.539534 7.971560 9.434567 7.699992 6.305959 31 C 8.913911 9.291622 10.732732 9.006064 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465573 4.139317 2.570710 34 H 2.763995 1.090055 2.831462 4.235993 3.112288 35 H 2.163327 4.173768 3.550876 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718951 38 H 3.220035 2.404579 2.743665 3.774721 3.745170 39 H 3.748196 3.875575 2.128540 3.623742 4.939888 40 H 5.154344 5.089974 3.427464 5.639892 6.465344 41 H 5.621766 5.719644 3.427543 5.384589 7.025904 42 H 5.094103 2.876377 3.923202 6.399908 5.613218 43 H 4.949479 5.453528 7.193324 5.796518 3.499384 44 H 6.491990 4.459096 5.035339 7.285575 6.982854 45 H 6.358052 6.877063 8.610111 6.906303 4.863026 46 H 4.554674 5.167762 6.194143 4.614041 3.703128 47 H 8.300477 8.719313 10.425332 8.649481 6.876040 48 H 7.036417 7.468360 8.560253 6.974982 6.131836 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749324 4.310695 6.805441 4.513117 4.996267 22 C 6.654344 7.295808 1.373546 8.005634 8.559619 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910146 7.797606 1.470274 9.262297 9.166514 25 C 4.891076 4.357391 7.234400 5.566061 5.089745 26 C 9.125716 9.157982 2.511751 10.491473 10.523052 27 C 8.103105 7.571856 2.480184 9.406856 8.945044 28 C 10.318579 10.149676 3.780782 11.677299 11.528211 29 C 9.422727 8.738912 3.760230 10.709516 10.101951 30 C 10.458635 9.968723 4.274034 11.783282 11.343953 31 C 11.803150 11.185467 5.703488 13.113484 12.551171 32 H 2.739081 3.840410 4.309392 3.964937 4.806070 33 H 4.138073 4.493651 3.601883 5.471380 5.750681 34 H 2.892989 4.130116 4.760260 4.172759 5.125791 35 H 4.573131 3.844174 4.086317 5.594151 4.999564 36 H 3.385464 2.992916 5.344236 4.165924 3.840264 37 H 4.555324 4.623512 4.298516 5.515392 5.570464 38 H 4.028246 2.921372 4.919084 5.086814 4.241248 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841985 2.166063 8.924249 3.399966 1.084112 42 H 3.673533 4.796424 7.078577 4.364084 5.360500 43 H 7.572299 8.335510 2.219036 8.912430 9.585647 44 H 5.780127 4.911286 7.940738 6.351351 5.550906 45 H 9.253198 9.552992 2.745351 10.620599 10.891506 46 H 7.335021 6.607413 2.664310 8.594639 7.969976 47 H 11.252834 11.181913 4.657735 12.619997 12.558925 48 H 9.759400 8.818142 4.628111 10.991990 10.148703 21 22 23 24 25 21 C 0.000000 22 C 6.867511 0.000000 23 C 5.063317 8.846823 0.000000 24 C 7.786006 2.540562 9.801302 0.000000 25 C 2.087619 7.659421 5.630187 7.912470 0.000000 26 C 8.847647 3.033578 11.104913 1.402816 9.047201 27 C 7.918389 3.774902 9.755216 1.402566 7.686416 28 C 9.873902 4.416549 12.207280 2.425100 9.858133 29 C 9.047697 4.958016 10.988536 2.425083 8.621101 30 C 9.970218 5.223010 12.161123 2.803999 9.669387 31 C 11.190891 6.628978 13.430964 4.233473 10.738239 32 H 4.946823 4.215609 4.831421 5.688060 6.037827 33 H 3.207408 3.818874 6.134439 4.615520 3.868702 34 H 2.649754 4.587638 5.116975 6.016637 4.136122 35 H 6.394347 4.860306 5.746449 4.886341 6.514140 36 H 6.149232 5.780914 4.332975 6.391116 6.576133 37 H 7.005730 4.634501 5.942485 5.357879 7.589636 38 H 3.681411 5.662937 5.141189 5.599641 3.149103 39 H 4.699350 7.278294 3.375277 7.419475 4.306503 40 H 5.019340 8.504634 2.161953 9.976473 6.308748 41 H 5.786034 9.433604 2.144036 9.841826 5.563825 42 H 1.081225 6.933377 5.151052 8.175988 3.147224 43 H 7.604794 1.080540 9.817461 2.949980 8.465621 44 H 3.132855 8.480298 6.223493 8.477115 1.081300 45 H 9.022602 2.738779 11.351472 2.164043 9.449684 46 H 7.295049 4.034301 8.845737 2.145321 6.955523 47 H 10.738676 5.079316 13.199941 3.408909 10.783054 48 H 9.356904 5.899333 11.139320 3.408914 8.699744 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810707 6.135816 8.077097 7.514728 8.391473 33 H 5.711265 4.899693 6.804206 6.136554 6.993248 34 H 7.054674 6.459458 8.268221 7.765118 8.588241 35 H 6.218206 4.678523 7.157639 5.863388 7.011514 36 H 7.681713 6.358363 8.739046 7.596739 8.708130 37 H 6.509726 5.556641 7.608101 6.806818 7.743851 38 H 6.931576 5.233643 7.778666 6.305988 7.511921 39 H 8.809207 7.014391 9.693012 8.088981 9.378339 40 H 11.146729 10.229898 12.381619 11.559995 12.577638 41 H 11.223121 9.490937 12.155845 10.570240 11.864578 42 H 9.169181 8.471445 10.276767 9.657493 10.504938 43 H 2.928299 4.320985 4.264207 5.322737 5.305429 44 H 9.610220 8.099916 10.308283 8.910996 9.992288 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308615 3.266091 0.000000 34 H 9.947880 2.613180 1.780647 0.000000 35 H 8.253542 3.059570 4.236407 4.734748 0.000000 36 H 9.986901 2.501909 4.709841 4.536119 1.776806 37 H 9.053707 2.480242 4.848697 4.879250 1.774771 38 H 8.676339 4.034271 2.581471 3.457315 3.469739 39 H 10.526381 4.294651 4.527795 4.586458 3.524162 40 H 13.934614 4.494934 6.149070 4.652551 6.469012 41 H 13.009057 5.783254 6.605272 6.127330 5.557054 42 H 11.772406 4.907619 3.594990 2.551404 6.828958 43 H 6.640982 5.149686 4.662030 5.370427 5.916743 44 H 10.962675 6.969929 4.761704 5.188189 7.111024 45 H 4.582914 6.844977 5.921294 7.079279 6.683482 46 H 4.601503 5.562991 4.406937 5.949159 3.821510 47 H 2.673087 8.957339 7.696129 9.110838 8.177067 48 H 2.675442 8.042483 6.624554 8.287290 6.081286 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128248 4.679208 2.436525 0.000000 40 H 4.977238 6.168501 6.063169 4.950504 0.000000 41 H 4.501201 6.270269 4.793167 2.503317 4.298257 42 H 6.415368 7.181849 4.510655 5.360603 4.650402 43 H 6.817138 5.595815 6.657952 8.339780 9.342867 44 H 7.260026 8.336292 3.674929 4.696779 7.128573 45 H 7.993356 6.720305 7.462452 9.316096 11.186738 46 H 5.525658 4.944641 4.318872 5.993776 9.470370 47 H 9.725507 8.521616 8.810722 10.751665 13.286376 48 H 7.841997 7.221331 6.389026 8.062048 11.900616 41 42 43 44 45 41 H 0.000000 42 H 6.239341 0.000000 43 H 10.478930 7.598384 0.000000 44 H 5.837704 4.163681 9.288343 0.000000 45 H 11.662572 9.221027 2.269556 10.095563 0.000000 46 H 8.469980 7.912850 4.787378 7.344725 4.295206 47 H 13.207962 11.094238 4.716707 11.239989 2.456077 48 H 10.513068 10.057203 6.343985 8.868919 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740788 0.0627396 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383337447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000226 -0.000000904 -0.000000515 2 9 0.000000123 -0.000000834 -0.000000214 3 9 0.000000049 0.000000164 -0.000000166 4 8 0.000000030 0.000000370 0.000000260 5 7 -0.000000083 -0.000000268 0.000000871 6 7 0.000000021 0.000000047 -0.000000494 7 7 -0.000000151 0.000000065 0.000001114 8 7 -0.000000256 -0.000000524 0.000001754 9 7 -0.000000082 0.000001038 0.000000140 10 6 -0.000000128 -0.000000006 -0.000000169 11 6 0.000000026 -0.000000188 -0.000000588 12 6 0.000000001 -0.000000515 0.000000482 13 6 0.000000036 0.000000001 0.000000030 14 6 0.000000092 0.000000364 -0.000000864 15 6 0.000000120 -0.000000362 -0.000000502 16 6 0.000000069 -0.000000322 -0.000000339 17 6 -0.000000009 0.000000456 0.000000084 18 6 0.000000091 -0.000000294 -0.000000406 19 6 0.000000122 -0.000000364 -0.000000145 20 6 0.000000071 0.000000574 -0.000000053 21 6 -0.000000228 -0.000000609 0.000001082 22 6 0.000000053 -0.000000789 -0.000000515 23 6 -0.000000143 0.000000085 -0.000000097 24 6 0.000000040 0.000000026 -0.000000258 25 6 -0.000000116 -0.000000037 0.000001354 26 6 0.000000053 -0.000000210 -0.000000259 27 6 0.000000029 0.000000484 -0.000000214 28 6 0.000000099 0.000000105 -0.000000261 29 6 -0.000000038 0.000000755 -0.000000062 30 6 -0.000000022 0.000000560 -0.000000073 31 6 -0.000000196 0.000000768 0.000000138 32 1 0.000000128 -0.000000432 -0.000000672 33 1 -0.000000002 -0.000000473 0.000000413 34 1 0.000000050 -0.000000774 0.000000239 35 1 0.000000045 0.000000590 -0.000000738 36 1 0.000000120 0.000000416 -0.000000883 37 1 0.000000161 0.000000207 -0.000001236 38 1 -0.000000164 0.000000434 0.000000497 39 1 -0.000000122 0.000000781 0.000000114 40 1 0.000000070 -0.000000663 -0.000000318 41 1 -0.000000084 0.000000885 0.000000037 42 1 0.000000037 -0.000001006 0.000000888 43 1 0.000000136 -0.000001051 -0.000000539 44 1 -0.000000269 0.000000320 0.000001752 45 1 0.000000121 -0.000000536 -0.000000485 46 1 -0.000000036 0.000000654 -0.000000078 47 1 0.000000025 -0.000000106 -0.000000249 48 1 -0.000000115 0.000001118 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001754 RMS 0.000000495 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 0.000000046 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 86 DE= 4.27D-11 DEPred=-2.20D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00115 0.00237 0.00311 0.00359 0.00532 Eigenvalues --- 0.00613 0.00961 0.01299 0.01481 0.01522 Eigenvalues --- 0.01799 0.01929 0.02009 0.02052 0.02064 Eigenvalues --- 0.02126 0.02134 0.02162 0.02165 0.02176 Eigenvalues --- 0.02192 0.02201 0.02204 0.02231 0.02244 Eigenvalues --- 0.02254 0.02265 0.02277 0.02293 0.02462 Eigenvalues --- 0.02506 0.02566 0.02875 0.03132 0.03893 Eigenvalues --- 0.04873 0.04918 0.05493 0.05612 0.05666 Eigenvalues --- 0.05721 0.05829 0.06247 0.06430 0.06520 Eigenvalues --- 0.06924 0.08232 0.08300 0.09329 0.12448 Eigenvalues --- 0.14481 0.14965 0.15315 0.15975 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16009 Eigenvalues --- 0.16043 0.16075 0.16220 0.16781 0.17703 Eigenvalues --- 0.17919 0.18812 0.19851 0.22016 0.22201 Eigenvalues --- 0.22723 0.22998 0.23274 0.24025 0.24128 Eigenvalues --- 0.24481 0.24634 0.24799 0.24968 0.25048 Eigenvalues --- 0.25173 0.25801 0.25844 0.26440 0.27281 Eigenvalues --- 0.27400 0.28348 0.29141 0.29884 0.31023 Eigenvalues --- 0.32312 0.32931 0.33980 0.34457 0.34482 Eigenvalues --- 0.34521 0.34557 0.34837 0.34943 0.35228 Eigenvalues --- 0.35395 0.35421 0.35480 0.35519 0.35583 Eigenvalues --- 0.35634 0.35679 0.35954 0.35987 0.36061 Eigenvalues --- 0.36432 0.41403 0.42119 0.42396 0.42564 Eigenvalues --- 0.43049 0.44421 0.44993 0.45585 0.46376 Eigenvalues --- 0.46643 0.47025 0.47425 0.47609 0.47667 Eigenvalues --- 0.48404 0.49386 0.50061 0.51414 0.52597 Eigenvalues --- 0.53245 0.54025 0.55672 0.56897 0.61214 Eigenvalues --- 0.63625 0.66974 1.26603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.69241259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41296 0.58704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 0.00000 2.55861 R4 2.53061 -0.00000 -0.00000 0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 -0.00000 0.00000 -0.00000 2.65251 R6 1.84633 0.00000 -0.00000 0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 -0.00000 0.00000 -0.00000 2.55272 R8 2.73750 0.00000 -0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 0.00000 2.53874 R10 2.45141 0.00000 -0.00000 0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 0.00000 2.60168 R12 2.50215 0.00000 -0.00000 0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 -0.00000 0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 -0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 -0.00000 0.00000 2.92362 R18 2.90082 -0.00000 -0.00000 0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 -0.00000 0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 -0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 -0.00000 0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 -0.00000 0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 -0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 -0.00000 0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 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0.00000 -3.06798 D43 1.13079 -0.00000 0.00000 -0.00000 0.00000 1.13079 D44 -0.96898 0.00000 0.00000 -0.00000 0.00000 -0.96897 D45 -0.96339 0.00000 0.00000 -0.00000 0.00000 -0.96338 D46 -3.04780 -0.00000 0.00000 -0.00000 0.00000 -3.04780 D47 1.13562 0.00000 0.00000 -0.00000 0.00000 1.13562 D48 -3.08662 -0.00000 0.00000 -0.00000 0.00000 -3.08662 D49 0.06278 -0.00000 0.00000 -0.00000 0.00000 0.06278 D50 1.13724 -0.00000 0.00000 -0.00000 0.00000 1.13724 D51 -1.99654 -0.00000 0.00000 -0.00000 0.00000 -1.99654 D52 -0.97493 0.00000 0.00000 -0.00000 0.00000 -0.97493 D53 2.17448 0.00000 0.00000 -0.00000 0.00000 2.17448 D54 1.12486 -0.00000 -0.00000 0.00000 -0.00000 1.12486 D55 -0.97669 -0.00000 -0.00000 0.00000 -0.00000 -0.97669 D56 -3.06751 -0.00000 -0.00000 0.00000 -0.00000 -3.06751 D57 -1.06891 0.00000 -0.00000 0.00000 -0.00000 -1.06891 D58 3.11272 0.00000 -0.00000 0.00000 -0.00000 3.11272 D59 1.02190 0.00000 -0.00000 0.00000 -0.00000 1.02190 D60 -3.11860 -0.00000 -0.00000 0.00000 -0.00000 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0.00296 D79 0.00223 -0.00000 -0.00000 -0.00000 -0.00000 0.00223 D80 -3.13918 -0.00000 0.00000 -0.00000 0.00000 -3.13918 D81 -0.00052 -0.00000 -0.00000 0.00000 -0.00000 -0.00052 D82 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D83 3.13193 -0.00000 -0.00000 -0.00000 -0.00000 3.13193 D84 -0.00892 0.00000 0.00000 -0.00000 0.00000 -0.00892 D85 0.00210 0.00000 -0.00000 -0.00000 -0.00000 0.00210 D86 -3.13418 -0.00000 -0.00001 -0.00000 -0.00001 -3.13419 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D89 -3.03671 -0.00000 -0.00005 -0.00000 -0.00005 -3.03676 D90 0.10570 -0.00000 -0.00005 -0.00000 -0.00005 0.10565 D91 0.11076 -0.00000 -0.00005 -0.00000 -0.00005 0.11071 D92 -3.03001 -0.00000 -0.00005 -0.00000 -0.00005 -3.03006 D93 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D96 -3.13993 -0.00000 -0.00000 0.00000 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-0.00000 -3.13966 D115 3.14038 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 -0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 -0.00000 -0.00000 0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.049050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735715 2.573462 2 9 0 -3.567714 -1.080798 1.756223 3 9 0 -7.015166 -1.102654 -1.407330 4 8 0 -0.869541 0.254834 -1.276631 5 7 0 -2.101412 2.039942 0.701053 6 7 0 1.542116 -1.029968 0.243578 7 7 0 -1.792105 2.733223 -0.416294 8 7 0 -3.458183 3.759794 0.705534 9 7 0 8.625534 0.996977 -1.659492 10 6 0 -1.554068 -0.222829 -0.148142 11 6 0 -0.890935 -1.577609 0.259576 12 6 0 -1.412763 0.801642 1.002529 13 6 0 -3.035296 -0.462274 -0.472182 14 6 0 -0.803686 -2.531197 -0.935093 15 6 0 0.471256 -1.400489 0.875065 16 6 0 -3.968250 -0.876543 0.479097 17 6 0 -3.517115 -0.278015 -1.770391 18 6 0 2.642940 -0.980769 1.068929 19 6 0 -5.306171 -1.098199 0.197461 20 6 0 -4.851312 -0.488162 -2.104647 21 6 0 -3.097131 2.664161 1.351998 22 6 0 2.394493 -1.330956 2.373639 23 6 0 -5.726275 -0.895029 -1.109083 24 6 0 3.935802 -0.567074 0.504065 25 6 0 -2.635848 3.752549 -0.368694 26 6 0 5.120707 -0.612715 1.253607 27 6 0 3.993193 -0.111764 -0.821300 28 6 0 6.326434 -0.211331 0.702657 29 6 0 5.194617 0.291295 -1.382629 30 6 0 6.371499 0.245305 -0.622804 31 6 0 7.614124 0.659714 -1.195121 32 1 0 -1.539169 -2.019390 1.023187 33 1 0 -0.350882 1.020549 1.141928 34 1 0 -1.825744 0.413261 1.933564 35 1 0 -0.142109 -2.116930 -1.697048 36 1 0 -1.792073 -2.691358 -1.373487 37 1 0 -0.407294 -3.498350 -0.614842 38 1 0 -1.043316 1.214369 -1.337379 39 1 0 -2.808360 0.031740 -2.530126 40 1 0 -5.993344 -1.417630 0.971687 41 1 0 -5.213282 -0.341967 -3.116034 42 1 0 -3.514931 2.294121 2.278044 43 1 0 3.077213 -1.367810 3.210360 44 1 0 -2.648509 4.514069 -1.136247 45 1 0 5.108010 -0.972559 2.277366 46 1 0 3.076937 -0.078979 -1.400275 47 1 0 7.237935 -0.251484 1.289550 48 1 0 5.229507 0.643817 -2.408110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434420 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623872 4.273435 6.295122 0.000000 5 N 5.083533 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329262 8.715381 3.126954 4.786327 7 N 5.943737 4.734910 6.555644 2.780956 1.350842 8 N 7.164156 4.954521 6.384334 4.786940 2.190603 9 N 9.356668 12.831974 15.783015 9.531727 11.033011 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680468 2.958961 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121491 6.391105 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027809 4.299473 16 C 5.225329 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249368 9.971246 4.400669 5.636391 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671747 21 C 5.965246 3.795994 6.095391 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147147 5.862905 23 C 7.489790 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624603 11.129420 5.190158 6.579004 25 C 7.083940 5.361426 6.620437 4.022213 2.088780 26 C 4.709848 8.715525 12.433827 6.560322 7.713683 27 C 4.973597 8.046736 11.068391 4.897745 6.640151 28 C 6.084225 9.987999 13.536794 7.477764 8.723349 29 C 6.292200 9.408160 12.289122 6.065194 7.786625 30 C 6.770533 10.305643 13.477214 7.270505 8.761480 31 C 8.196128 11.695012 14.736591 8.493712 9.994605 32 H 2.772038 2.352295 6.060888 3.302977 4.110726 33 H 3.292274 3.891147 7.444420 2.589354 2.073134 34 H 3.408387 2.301765 6.355287 3.353323 2.059409 35 H 4.377548 4.973270 6.953532 2.516182 5.183564 36 H 4.786382 3.942320 5.459472 3.088769 5.175385 37 H 3.819862 4.631928 7.073286 3.839013 5.939216 38 H 5.213674 4.605513 6.405973 0.977034 2.440562 39 H 6.462998 4.493011 4.499415 2.319491 3.869519 40 H 6.929776 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470592 42 H 5.868735 3.415431 6.113241 4.877755 2.132966 43 H 2.449010 6.808226 11.101779 6.192167 6.687866 44 H 8.019495 6.365050 7.119604 4.617956 3.129902 45 H 4.442810 8.692036 12.671437 7.061764 7.970928 46 H 4.898034 7.424184 10.143890 3.962500 5.976680 47 H 6.786612 10.847469 14.530951 8.518968 9.634332 48 H 7.114954 9.884689 12.409019 6.215300 8.084456 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939612 2.255696 0.000000 9 N 7.609533 10.634252 12.619142 0.000000 10 C 3.223549 2.977720 4.496188 10.363224 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558387 2.426513 3.608685 10.387104 1.547111 13 C 4.667685 3.429263 4.403602 11.811607 1.535048 14 C 3.024192 5.381472 7.022434 10.093709 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517530 4.309030 4.669803 12.910734 2.578574 17 C 5.497028 3.725156 4.736832 12.209907 2.547212 18 C 1.376750 5.972374 7.734901 6.866381 4.435156 19 C 6.848782 5.234993 5.222384 14.210224 3.868332 20 C 6.832542 4.752537 5.280441 13.565736 3.843193 21 C 6.033059 2.198800 1.322379 12.217588 3.600858 22 C 2.313937 6.467525 7.934237 7.778901 4.814401 23 C 7.394417 5.396467 5.486752 14.486444 4.333887 24 C 2.451910 6.674425 8.569329 5.396371 5.539184 25 C 6.379869 1.324081 1.352869 11.665250 4.125836 26 C 3.741734 7.859443 9.644510 4.833329 6.831510 27 C 2.825746 6.459695 8.534823 4.836368 5.589059 28 C 4.875512 8.708222 10.559762 3.510786 7.926304 29 C 4.210825 7.463987 9.553107 3.513664 6.879900 30 C 5.069505 8.536792 10.523249 2.592375 7.953557 31 C 6.464841 9.663496 11.654140 1.162900 9.269886 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931740 2.727349 4.165239 9.403434 2.158223 34 H 4.035028 3.302301 3.920739 11.067069 2.193609 35 H 2.790005 5.280796 7.162725 9.304268 2.824952 36 H 4.061026 5.508385 6.979657 11.054961 2.766180 37 H 3.260366 6.386676 7.983230 10.143532 3.501704 38 H 3.771065 1.927693 4.060082 9.676656 1.934087 39 H 5.267571 3.577579 4.978972 11.507547 2.704053 40 H 7.580473 6.066834 5.770926 15.048755 4.731673 41 H 7.575997 5.333839 5.874453 13.979525 4.713006 42 H 6.384540 3.228064 2.150396 12.828783 4.008292 43 H 3.357448 7.326756 8.676283 7.751874 5.834319 44 H 7.085309 2.103133 2.148642 11.821496 4.961084 45 H 4.105508 8.282525 9.911886 5.634794 7.129409 46 H 2.441784 5.708263 7.866283 5.657898 4.799451 47 H 5.843154 9.662298 11.438460 3.490120 8.908821 48 H 4.840440 7.591837 9.740640 3.495447 7.202460 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487820 17 C 3.564623 3.644591 1.396942 3.624534 4.915840 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858861 5.824877 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904416 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543375 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234973 6.569861 6.144496 26 C 6.169194 6.689520 8.337947 6.600713 4.730885 27 C 5.212648 5.777978 7.045878 5.373700 4.116128 28 C 7.358903 7.810967 9.438496 7.674804 5.977201 29 C 6.574465 7.043217 8.314339 6.644275 5.501768 30 C 7.539533 7.971572 9.434572 7.699985 6.305959 31 C 8.913910 9.291636 10.732736 9.006057 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570711 34 H 2.763995 1.090055 2.831465 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154344 5.089974 3.427464 5.639892 6.465344 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923202 6.399906 5.613215 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285575 6.982858 45 H 6.358059 6.877026 8.610101 6.906331 4.863031 46 H 4.554668 5.167820 6.194163 4.614000 3.703125 47 H 8.300481 8.719291 10.425325 8.649497 6.876042 48 H 7.036413 7.468409 8.560270 6.974949 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749318 4.310696 6.805444 4.513111 4.996268 22 C 6.654343 7.295805 1.373546 8.005633 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797608 1.470274 9.262299 9.166515 25 C 4.891067 4.357388 7.234408 5.566050 5.089739 26 C 9.125711 9.157978 2.511752 10.491469 10.523048 27 C 8.103116 7.571865 2.480184 9.406865 8.945051 28 C 10.318576 10.149673 3.780782 11.677297 11.528209 29 C 9.422738 8.738921 3.760231 10.709525 10.101958 30 C 10.458640 9.968726 4.274034 11.783286 11.343956 31 C 11.803155 11.185470 5.703488 13.113488 12.551173 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892991 4.130119 4.760258 4.172761 5.125795 35 H 4.573130 3.844171 4.086317 5.594150 4.999561 36 H 3.385464 2.992913 5.344236 4.165923 3.840262 37 H 4.555325 4.623509 4.298514 5.515393 5.570462 38 H 4.028243 2.921368 4.919088 5.086811 4.241244 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673529 4.796427 7.078576 4.364081 5.360503 43 H 7.572298 8.335508 2.219037 8.912429 9.585645 44 H 5.780116 4.911281 7.940747 6.351338 5.550897 45 H 9.253188 9.552985 2.745352 10.620592 10.891501 46 H 7.335039 6.607429 2.664310 8.594653 7.969987 47 H 11.252827 11.181907 4.657736 12.619991 12.558920 48 H 9.759416 8.818155 4.628111 10.992004 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063314 8.846822 0.000000 24 C 7.786015 2.540563 9.801303 0.000000 25 C 2.087619 7.659421 5.630177 7.912486 0.000000 26 C 8.847625 3.033577 11.104910 1.402817 9.047183 27 C 7.918440 3.774905 9.755224 1.402566 7.686478 28 C 9.873889 4.416549 12.207278 2.425100 9.858125 29 C 9.047749 4.958018 10.988543 2.425083 8.621167 30 C 9.970239 5.223012 12.161125 2.803999 9.669417 31 C 11.190916 6.628980 13.430967 4.233473 10.738274 32 H 4.946819 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818871 6.134439 4.615526 3.868703 34 H 2.649754 4.587631 5.116978 6.016639 4.136121 35 H 6.394347 4.860309 5.746447 4.886340 6.514141 36 H 6.149230 5.780915 4.332973 6.391115 6.576131 37 H 7.005728 4.634504 5.942484 5.357874 7.589636 38 H 3.681413 5.662937 5.141186 5.599649 3.149105 39 H 4.699354 7.278292 3.375277 7.419476 4.306504 40 H 5.019333 8.504633 2.161953 9.976475 6.308736 41 H 5.786036 9.433602 2.144037 9.841826 5.563821 42 H 1.081225 6.933369 5.151053 8.175993 3.147224 43 H 7.604790 1.080540 9.817460 2.949981 8.465623 44 H 3.132855 8.480299 6.223482 8.477133 1.081300 45 H 9.022549 2.738776 11.351467 2.164044 9.449635 46 H 7.295131 4.034304 8.845749 2.145321 6.955622 47 H 10.738644 5.079315 13.199937 3.408909 10.783025 48 H 9.356982 5.899336 11.139331 3.408914 8.699841 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721030 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711245 4.899734 6.804193 6.136592 6.993261 34 H 7.054655 6.459486 8.268208 7.765146 8.588250 35 H 6.218220 4.678499 7.157649 5.863365 7.011508 36 H 7.681726 6.358343 8.739054 7.596719 8.708124 37 H 6.509745 5.556606 7.608113 6.806784 7.743839 38 H 6.931567 5.233678 7.778662 6.306022 7.511936 39 H 8.809203 7.014400 9.693010 8.088990 9.378342 40 H 11.146725 10.229907 12.381618 11.560004 12.577642 41 H 11.223119 9.490942 12.155843 10.570245 11.864579 42 H 9.169155 8.471490 10.276751 9.657539 10.504954 43 H 2.928297 4.320990 4.264207 5.322742 5.305432 44 H 9.610204 8.099983 10.308277 8.911068 9.992323 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308630 3.266092 0.000000 34 H 9.947891 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236408 4.734748 0.000000 36 H 9.986894 2.501909 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848698 4.879250 1.774771 38 H 8.676355 4.034271 2.581471 3.457316 3.469739 39 H 10.526384 4.294650 4.527795 4.586461 3.524159 40 H 13.934618 4.494935 6.149070 4.652553 6.469011 41 H 13.009059 5.783253 6.605272 6.127334 5.557050 42 H 11.772427 4.907615 3.594989 2.551402 6.828957 43 H 6.640985 5.149686 4.662029 5.370420 5.916745 44 H 10.962716 6.969927 4.761706 5.188189 7.111025 45 H 4.582913 6.844985 5.921251 7.079241 6.683510 46 H 4.601502 5.562984 4.407006 5.949207 3.821462 47 H 2.673087 8.957343 7.696103 9.110813 8.177084 48 H 2.675442 8.042478 6.624609 8.287332 6.081250 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679206 2.436522 0.000000 40 H 4.977238 6.168502 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793163 2.503316 4.298257 42 H 6.415366 7.181846 4.510657 5.360608 4.650397 43 H 6.817139 5.595816 6.657953 8.339778 9.342865 44 H 7.260024 8.336292 3.674931 4.696779 7.128559 45 H 7.993382 6.720347 7.462429 9.316090 11.186731 46 H 5.525622 4.944579 4.318933 5.993792 9.470384 47 H 9.725523 8.521641 8.810709 10.751660 13.286371 48 H 7.841966 7.221280 6.389077 8.062062 11.900629 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478928 7.598376 0.000000 44 H 5.837697 4.163681 9.288347 0.000000 45 H 11.662568 9.220972 2.269546 10.095515 0.000000 46 H 8.469989 7.912924 4.787384 7.344830 4.295206 47 H 13.207958 11.094203 4.716704 11.239962 2.456075 48 H 10.513076 10.057273 6.343992 8.869026 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381850544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2085. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2257 2123. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000149 -0.000000912 -0.000000643 2 9 0.000000099 -0.000000825 -0.000000290 3 9 0.000000024 0.000000165 -0.000000165 4 8 -0.000000058 0.000000432 0.000000147 5 7 0.000000043 -0.000000422 0.000000733 6 7 0.000000057 -0.000000023 -0.000000356 7 7 -0.000000230 0.000000047 0.000001196 8 7 -0.000000174 -0.000000304 0.000001386 9 7 -0.000000079 0.000001053 0.000000146 10 6 0.000000029 -0.000000014 0.000000026 11 6 0.000000112 -0.000000140 -0.000000494 12 6 -0.000000034 -0.000000394 0.000000370 13 6 0.000000025 0.000000014 -0.000000030 14 6 0.000000099 0.000000293 -0.000000865 15 6 0.000000071 -0.000000315 -0.000000500 16 6 0.000000035 -0.000000401 -0.000000101 17 6 -0.000000076 0.000000477 -0.000000017 18 6 0.000000104 -0.000000267 -0.000000380 19 6 0.000000055 -0.000000338 -0.000000238 20 6 -0.000000063 0.000000520 0.000000005 21 6 -0.000000068 -0.000000704 0.000001108 22 6 0.000000151 -0.000000742 -0.000000574 23 6 0.000000016 0.000000121 -0.000000140 24 6 -0.000000004 0.000000002 -0.000000296 25 6 -0.000000223 -0.000000019 0.000001544 26 6 0.000000053 -0.000000216 -0.000000350 27 6 -0.000000023 0.000000499 -0.000000093 28 6 0.000000039 0.000000042 -0.000000211 29 6 -0.000000098 0.000000772 -0.000000013 30 6 -0.000000034 0.000000539 -0.000000038 31 6 -0.000000069 0.000000816 0.000000057 32 1 0.000000120 -0.000000458 -0.000000671 33 1 -0.000000041 -0.000000453 0.000000421 34 1 0.000000028 -0.000000815 0.000000243 35 1 0.000000058 0.000000618 -0.000000747 36 1 0.000000078 0.000000409 -0.000000911 37 1 0.000000153 0.000000201 -0.000001243 38 1 -0.000000103 0.000000433 0.000000513 39 1 -0.000000069 0.000000788 0.000000125 40 1 0.000000096 -0.000000662 -0.000000313 41 1 -0.000000069 0.000000882 0.000000067 42 1 -0.000000087 -0.000001043 0.000001049 43 1 0.000000154 -0.000001032 -0.000000555 44 1 -0.000000265 0.000000264 0.000001794 45 1 0.000000114 -0.000000598 -0.000000469 46 1 -0.000000033 0.000000677 -0.000000078 47 1 0.000000046 -0.000000125 -0.000000271 48 1 -0.000000103 0.000001159 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001794 RMS 0.000000494 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 0.000000023 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 87 DE= -2.91D-11 DEPred=-3.05D-11 R= 9.55D-01 Trust test= 9.55D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 -1 0 Eigenvalues --- 0.00121 0.00278 0.00301 0.00367 0.00530 Eigenvalues --- 0.00568 0.00960 0.01276 0.01480 0.01511 Eigenvalues --- 0.01801 0.01926 0.02005 0.02051 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02166 0.02176 Eigenvalues --- 0.02191 0.02202 0.02206 0.02230 0.02243 Eigenvalues --- 0.02250 0.02264 0.02273 0.02291 0.02463 Eigenvalues --- 0.02506 0.02565 0.02871 0.03136 0.03890 Eigenvalues --- 0.04868 0.04919 0.05482 0.05608 0.05652 Eigenvalues --- 0.05704 0.05835 0.06261 0.06407 0.06519 Eigenvalues --- 0.06928 0.08226 0.08293 0.09330 0.12454 Eigenvalues --- 0.14488 0.14985 0.15322 0.15970 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16042 0.16073 0.16207 0.16755 0.17709 Eigenvalues --- 0.17915 0.18820 0.20067 0.22014 0.22177 Eigenvalues --- 0.22720 0.22980 0.23246 0.24020 0.24121 Eigenvalues --- 0.24489 0.24636 0.24786 0.24964 0.25053 Eigenvalues --- 0.25186 0.25798 0.25846 0.26459 0.27219 Eigenvalues --- 0.27377 0.28325 0.29150 0.29879 0.31034 Eigenvalues --- 0.32321 0.32944 0.33997 0.34447 0.34482 Eigenvalues --- 0.34504 0.34564 0.34835 0.34924 0.35231 Eigenvalues --- 0.35395 0.35421 0.35478 0.35519 0.35574 Eigenvalues --- 0.35621 0.35678 0.35956 0.35998 0.36075 Eigenvalues --- 0.36440 0.41355 0.42150 0.42352 0.42488 Eigenvalues --- 0.43050 0.44414 0.44925 0.45561 0.46374 Eigenvalues --- 0.46642 0.46855 0.47391 0.47599 0.47648 Eigenvalues --- 0.48403 0.49384 0.50052 0.51474 0.52414 Eigenvalues --- 0.53227 0.53967 0.55662 0.56900 0.61035 Eigenvalues --- 0.63524 0.67078 1.26492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-7.44873653D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72851 0.27149 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 0.00000 3.23851 R3 2.55861 -0.00000 -0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 -0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 -0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 -0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 -0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 -0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 -0.00000 0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 0.00000 2.89330 R20 2.84450 -0.00000 -0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 -0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 -0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 -0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 -0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 -0.00000 0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 0.00000 2.04192 R40 2.65094 0.00000 -0.00000 0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 -0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 -0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 -0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 -0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 -0.00000 0.00000 1.87282 A3 2.09670 -0.00000 -0.00000 0.00000 -0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 -0.00000 0.00000 2.27665 A6 1.95890 0.00000 -0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 -0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 -0.00000 0.00000 1.90506 A11 1.93258 0.00000 -0.00000 0.00000 -0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 -0.00000 0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 -0.00000 0.00000 -0.00000 1.93971 A16 1.97006 0.00000 -0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 0.00000 1.85522 A18 1.91853 -0.00000 -0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 -0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 -0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 -0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 -0.00000 0.00000 1.89249 A25 1.94413 0.00000 -0.00000 0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 -0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 -0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 0.00000 2.02876 A30 1.92098 0.00000 -0.00000 0.00000 -0.00000 1.92098 A31 1.93123 0.00000 0.00000 -0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 0.00000 1.89727 A35 1.89204 -0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 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0.00000 1.92886 A55 2.14406 0.00000 0.00000 -0.00000 0.00000 2.14406 A56 2.21025 0.00000 -0.00000 0.00000 -0.00000 2.21025 A57 1.92353 0.00000 -0.00000 0.00000 -0.00000 1.92353 A58 2.10735 -0.00000 0.00000 -0.00000 0.00000 2.10735 A59 2.25229 0.00000 -0.00000 0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 -0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 -0.00000 0.00000 0.00000 2.08630 A62 2.12717 0.00000 0.00000 -0.00000 0.00000 2.12717 A63 2.12740 -0.00000 -0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 -0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 -0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 0.00000 2.15646 A69 2.10985 0.00000 -0.00000 0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 -0.00000 0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 -0.00000 0.00000 2.07318 A72 2.10899 0.00000 -0.00000 0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 -0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 0.00000 2.10299 A75 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 0.00000 -0.00000 0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 -0.00000 0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 0.00000 -0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 A85 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 -0.00000 -0.00000 -0.00000 0.00646 D2 3.12353 -0.00000 -0.00000 0.00000 -0.00000 3.12353 D3 -0.00456 0.00000 -0.00000 0.00000 -0.00000 -0.00456 D4 3.13224 0.00000 -0.00000 0.00000 -0.00000 3.13223 D5 -2.78680 -0.00000 0.00000 -0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 -0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 -0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 0.00000 -0.00000 0.00000 -0.00000 0.00074 D10 -0.99325 0.00000 -0.00000 0.00000 -0.00000 -0.99325 D11 1.09056 -0.00000 -0.00000 0.00000 -0.00000 1.09056 D12 -3.13076 0.00000 -0.00000 0.00000 -0.00000 -3.13076 D13 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 D14 -2.09204 -0.00000 0.00000 -0.00000 -0.00000 -2.09205 D15 -0.03019 0.00000 0.00000 -0.00000 -0.00000 -0.03019 D16 -0.00591 -0.00000 0.00000 -0.00000 0.00000 -0.00591 D17 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D18 -3.10989 0.00000 -0.00000 0.00000 0.00000 -3.10989 D19 0.03820 0.00000 -0.00000 0.00000 0.00000 0.03820 D20 -0.00641 0.00000 0.00000 0.00000 0.00000 -0.00641 D21 -3.12213 0.00000 0.00000 -0.00000 0.00000 -3.12213 D22 0.00282 0.00000 -0.00000 -0.00000 -0.00000 0.00282 D23 -3.13358 0.00000 0.00000 0.00000 0.00000 -3.13358 D24 0.00469 -0.00000 0.00000 0.00000 0.00000 0.00469 D25 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 D26 0.00813 0.00000 -0.00000 0.00000 -0.00000 0.00813 D27 -3.14027 0.00000 0.00000 -0.00000 0.00000 -3.14027 D28 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13885 D30 -0.90413 0.00000 0.00000 -0.00000 0.00000 -0.90413 D31 1.26065 -0.00000 0.00000 -0.00000 -0.00000 1.26065 D32 -2.97321 0.00000 0.00000 -0.00000 0.00000 -2.97321 D33 -2.97437 0.00000 0.00000 -0.00000 -0.00000 -2.97437 D34 -0.80959 -0.00000 0.00000 -0.00000 -0.00000 -0.80959 D35 1.23973 0.00000 0.00000 -0.00000 0.00000 1.23973 D36 1.19204 -0.00000 0.00000 -0.00000 0.00000 1.19204 D37 -2.92637 -0.00000 0.00000 -0.00000 -0.00000 -2.92637 D38 -0.87704 0.00000 0.00000 -0.00000 0.00000 -0.87704 D39 1.16463 -0.00000 -0.00000 0.00000 -0.00000 1.16463 D40 -0.91978 -0.00000 -0.00000 0.00000 -0.00000 -0.91978 D41 -3.01955 -0.00000 -0.00000 0.00000 -0.00000 -3.01955 D42 -3.06798 -0.00000 -0.00000 0.00000 -0.00000 -3.06798 D43 1.13079 0.00000 -0.00000 0.00000 -0.00000 1.13079 D44 -0.96897 -0.00000 -0.00000 0.00000 -0.00000 -0.96897 D45 -0.96338 -0.00000 -0.00000 0.00000 -0.00000 -0.96338 D46 -3.04780 -0.00000 -0.00000 0.00000 -0.00000 -3.04780 D47 1.13562 -0.00000 -0.00000 0.00000 -0.00000 1.13562 D48 -3.08662 -0.00000 -0.00000 0.00000 -0.00000 -3.08662 D49 0.06278 0.00000 -0.00000 0.00000 0.00000 0.06278 D50 1.13724 0.00000 -0.00000 0.00000 -0.00000 1.13724 D51 -1.99654 0.00000 -0.00000 0.00000 0.00000 -1.99654 D52 -0.97493 -0.00000 -0.00000 0.00000 -0.00000 -0.97493 D53 2.17448 -0.00000 -0.00000 0.00000 0.00000 2.17448 D54 1.12486 0.00000 0.00000 0.00000 0.00000 1.12486 D55 -0.97669 0.00000 0.00000 -0.00000 0.00000 -0.97669 D56 -3.06751 0.00000 0.00000 0.00000 0.00000 -3.06751 D57 -1.06891 -0.00000 0.00000 -0.00000 0.00000 -1.06891 D58 3.11272 -0.00000 0.00000 -0.00000 0.00000 3.11272 D59 1.02190 -0.00000 0.00000 -0.00000 0.00000 1.02190 D60 -3.11860 0.00000 0.00000 -0.00000 0.00000 -3.11860 D61 1.06304 0.00000 0.00000 -0.00000 0.00000 1.06304 D62 -1.02778 0.00000 0.00000 -0.00000 0.00000 -1.02778 D63 1.93912 0.00000 0.00000 -0.00000 0.00000 1.93912 D64 -1.23011 0.00000 0.00000 0.00000 0.00000 -1.23011 D65 -2.16769 0.00000 0.00000 -0.00000 0.00000 -2.16769 D66 0.94626 0.00000 0.00000 0.00000 0.00000 0.94627 D67 -0.09939 0.00000 0.00000 -0.00000 0.00000 -0.09939 D68 3.01456 0.00000 0.00000 0.00000 0.00000 3.01456 D69 0.00181 0.00000 -0.00000 0.00000 0.00000 0.00181 D70 -3.13923 0.00000 -0.00000 0.00000 0.00000 -3.13923 D71 3.13590 -0.00000 0.00000 -0.00000 -0.00000 3.13590 D72 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D73 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D74 0.00584 -0.00000 0.00000 -0.00000 -0.00000 0.00584 D75 0.00421 -0.00000 -0.00000 0.00000 0.00000 0.00421 D76 -3.12846 0.00000 -0.00000 0.00000 0.00000 -3.12846 D77 -3.13881 0.00000 -0.00000 0.00000 0.00000 -3.13881 D78 0.00296 0.00000 -0.00000 0.00000 -0.00000 0.00296 D79 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D80 -3.13918 0.00000 -0.00000 0.00000 0.00000 -3.13918 D81 -0.00052 0.00000 0.00000 -0.00000 0.00000 -0.00052 D82 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D83 3.13193 -0.00000 0.00000 -0.00000 -0.00000 3.13193 D84 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D85 0.00210 -0.00000 0.00000 -0.00000 0.00000 0.00210 D86 -3.13419 0.00000 0.00000 0.00000 0.00000 -3.13419 D87 3.13803 -0.00000 -0.00000 -0.00000 -0.00000 3.13803 D88 0.00174 0.00000 0.00000 -0.00000 0.00000 0.00174 D89 -3.03676 0.00000 0.00001 0.00000 0.00001 -3.03675 D90 0.10565 0.00000 0.00001 0.00000 0.00001 0.10567 D91 0.11071 0.00000 0.00001 0.00000 0.00001 0.11072 D92 -3.03006 0.00000 0.00001 0.00000 0.00001 -3.03005 D93 3.14149 -0.00000 0.00000 -0.00000 0.00000 3.14149 D94 0.00184 -0.00000 -0.00000 0.00000 -0.00000 0.00184 D95 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00028 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D98 -0.00266 -0.00000 -0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D100 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 0.00000 0.00000 -0.00000 0.00000 -3.13571 D102 0.01445 0.00000 0.00000 -0.00000 0.00000 0.01445 D103 0.00507 -0.00000 0.00000 -0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 -0.00000 0.00000 -3.12796 D105 3.13657 -0.00000 -0.00000 0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 -0.00000 0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D108 3.13933 0.00000 -0.00000 0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 -0.00000 0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13070 0.00000 -0.00000 0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 -0.00000 0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 -0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D119 3.13656 -0.00000 -0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 -0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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=-3.354952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735716 2.573464 2 9 0 -3.567714 -1.080796 1.756225 3 9 0 -7.015167 -1.102655 -1.407328 4 8 0 -0.869541 0.254830 -1.276632 5 7 0 -2.101410 2.039943 0.701049 6 7 0 1.542115 -1.029969 0.243579 7 7 0 -1.792103 2.733222 -0.416299 8 7 0 -3.458181 3.759796 0.705527 9 7 0 8.625532 0.996984 -1.659490 10 6 0 -1.554068 -0.222830 -0.148142 11 6 0 -0.890936 -1.577610 0.259579 12 6 0 -1.412762 0.801643 1.002528 13 6 0 -3.035296 -0.462275 -0.472182 14 6 0 -0.803687 -2.531199 -0.935089 15 6 0 0.471256 -1.400490 0.875066 16 6 0 -3.968250 -0.876542 0.479098 17 6 0 -3.517115 -0.278018 -1.770391 18 6 0 2.642940 -0.980770 1.068929 19 6 0 -5.306171 -1.098198 0.197463 20 6 0 -4.851312 -0.488166 -2.104646 21 6 0 -3.097129 2.664164 1.351993 22 6 0 2.394493 -1.330956 2.373640 23 6 0 -5.726275 -0.895030 -1.109082 24 6 0 3.935802 -0.567074 0.504066 25 6 0 -2.635844 3.752548 -0.368701 26 6 0 5.120709 -0.612730 1.253602 27 6 0 3.993189 -0.111748 -0.821294 28 6 0 6.326436 -0.211345 0.702652 29 6 0 5.194612 0.291313 -1.382623 30 6 0 6.371498 0.245308 -0.622803 31 6 0 7.614122 0.659720 -1.195120 32 1 0 -1.539170 -2.019390 1.023190 33 1 0 -0.350882 1.020550 1.141926 34 1 0 -1.825744 0.413264 1.933563 35 1 0 -0.142110 -2.116935 -1.697045 36 1 0 -1.792074 -2.691361 -1.373482 37 1 0 -0.407295 -3.498352 -0.614836 38 1 0 -1.043314 1.214366 -1.337381 39 1 0 -2.808360 0.031735 -2.530127 40 1 0 -5.993344 -1.417627 0.971689 41 1 0 -5.213282 -0.341971 -3.116034 42 1 0 -3.514930 2.294126 2.278039 43 1 0 3.077214 -1.367810 3.210361 44 1 0 -2.648504 4.514067 -1.136255 45 1 0 5.108015 -0.972589 2.277356 46 1 0 3.076930 -0.078952 -1.400265 47 1 0 7.237939 -0.251510 1.289541 48 1 0 5.229500 0.643849 -2.408100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623873 4.273435 6.295122 0.000000 5 N 5.083535 3.605891 6.202111 2.935192 0.000000 6 N 2.562773 5.329262 8.715380 3.126953 4.786326 7 N 5.943739 4.734911 6.555645 2.780956 1.350842 8 N 7.164159 4.954522 6.384335 4.786939 2.190603 9 N 9.356667 12.831972 15.783014 9.531725 11.033005 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364775 2.391284 3.840160 12 C 3.680470 2.958961 6.389107 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121491 6.391105 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027809 4.299473 16 C 5.225330 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249368 9.971245 4.400669 5.636390 19 C 6.528651 2.335011 2.344363 4.866963 4.513538 20 C 7.397162 4.111588 2.355019 4.134266 4.671747 21 C 5.965249 3.795994 6.095391 4.204367 1.343442 22 C 1.713746 5.999308 10.143448 5.147147 5.862906 23 C 7.489790 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624602 11.129420 5.190157 6.579002 25 C 7.083942 5.361427 6.620438 4.022213 2.088780 26 C 4.709848 8.715527 12.433827 6.560323 7.713689 27 C 4.973597 8.046733 11.068389 4.897740 6.640139 28 C 6.084224 9.988001 13.536795 7.477765 8.723353 29 C 6.292200 9.408156 12.289120 6.065189 7.786613 30 C 6.770532 10.305641 13.477213 7.270504 8.761476 31 C 8.196128 11.695011 14.736590 8.493710 9.994600 32 H 2.772038 2.352294 6.060888 3.302977 4.110726 33 H 3.292276 3.891147 7.444420 2.589355 2.073134 34 H 3.408389 2.301764 6.355286 3.353323 2.059409 35 H 4.377547 4.973270 6.953532 2.516182 5.183564 36 H 4.786381 3.942320 5.459471 3.088769 5.175385 37 H 3.819860 4.631928 7.073286 3.839013 5.939216 38 H 5.213675 4.605513 6.405973 0.977034 2.440561 39 H 6.462999 4.493011 4.499415 2.319491 3.869518 40 H 6.929777 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470592 42 H 5.868738 3.415431 6.113240 4.877755 2.132966 43 H 2.449011 6.808226 11.101779 6.192167 6.687867 44 H 8.019497 6.365051 7.119605 4.617955 3.129902 45 H 4.442810 8.692040 12.671438 7.061768 7.970941 46 H 4.898033 7.424178 10.143887 3.962491 5.976658 47 H 6.786612 10.847471 14.530952 8.518970 9.634341 48 H 7.114954 9.884683 12.409016 6.215292 8.084437 6 7 8 9 10 6 N 0.000000 7 N 5.070903 0.000000 8 N 6.939611 2.255696 0.000000 9 N 7.609533 10.634244 12.619134 0.000000 10 C 3.223549 2.977720 4.496188 10.363222 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558386 2.426513 3.608685 10.387100 1.547111 13 C 4.667685 3.429264 4.403602 11.811606 1.535048 14 C 3.024193 5.381472 7.022433 10.093711 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517530 4.309031 4.669803 12.910732 2.578574 17 C 5.497028 3.725157 4.736832 12.209906 2.547212 18 C 1.376749 5.972373 7.734901 6.866381 4.435156 19 C 6.848782 5.234994 5.222385 14.210222 3.868332 20 C 6.832542 4.752538 5.280441 13.565735 3.843193 21 C 6.033058 2.198800 1.322379 12.217582 3.600858 22 C 2.313937 6.467526 7.934239 7.778900 4.814401 23 C 7.394417 5.396468 5.486753 14.486443 4.333887 24 C 2.451910 6.674422 8.569327 5.396371 5.539183 25 C 6.379867 1.324081 1.352869 11.665242 4.125836 26 C 3.741733 7.859449 9.644518 4.833329 6.831512 27 C 2.825747 6.459681 8.534808 4.836368 5.589055 28 C 4.875512 8.708226 10.559767 3.510786 7.926305 29 C 4.210826 7.463973 9.553092 3.513664 6.879896 30 C 5.069505 8.536787 10.523243 2.592375 7.953555 31 C 6.464841 9.663490 11.654133 1.162900 9.269884 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931739 2.727349 4.165239 9.403430 2.158223 34 H 4.035027 3.302301 3.920739 11.067065 2.193609 35 H 2.790005 5.280795 7.162725 9.304270 2.824952 36 H 4.061026 5.508385 6.979657 11.054963 2.766180 37 H 3.260367 6.386675 7.983230 10.143536 3.501704 38 H 3.771064 1.927692 4.060081 9.676652 1.934087 39 H 5.267570 3.577580 4.978971 11.507545 2.704053 40 H 7.580473 6.066835 5.770927 15.048753 4.731673 41 H 7.575997 5.333840 5.874453 13.979524 4.713006 42 H 6.384539 3.228064 2.150396 12.828777 4.008292 43 H 3.357448 7.326757 8.676284 7.751873 5.834320 44 H 7.085306 2.103133 2.148642 11.821486 4.961084 45 H 4.105507 8.282538 9.911903 5.634794 7.129413 46 H 2.441785 5.708239 7.866258 5.657898 4.799443 47 H 5.843153 9.662307 11.438471 3.490120 8.908823 48 H 4.840441 7.591815 9.740615 3.495447 7.202453 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487819 17 C 3.564623 3.644591 1.396942 3.624534 4.915840 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858861 5.824877 20 C 4.739307 4.810588 2.442033 4.682426 6.167719 21 C 4.904417 2.535390 3.620228 6.122289 5.429755 22 C 3.914605 4.574180 6.191600 4.755695 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543374 7.039904 5.328388 3.582639 25 C 5.643582 3.476210 4.234974 6.569861 6.144496 26 C 6.169193 6.689525 8.337948 6.600710 4.730885 27 C 5.212649 5.777969 7.045874 5.373706 4.116128 28 C 7.358902 7.810971 9.438497 7.674802 5.977201 29 C 6.574465 7.043208 8.314336 6.644281 5.501769 30 C 7.539533 7.971569 9.434570 7.699987 6.305959 31 C 8.913910 9.291633 10.732735 9.006059 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831465 4.235992 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154344 5.089974 3.427464 5.639892 6.465344 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876377 3.923201 6.399906 5.613216 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035333 7.285574 6.982857 45 H 6.358057 6.877036 8.610104 6.906323 4.863029 46 H 4.554670 5.167805 6.194157 4.614011 3.703126 47 H 8.300480 8.719297 10.425327 8.649492 6.876041 48 H 7.036414 7.468395 8.560265 6.974958 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749319 4.310696 6.805444 4.513111 4.996267 22 C 6.654343 7.295806 1.373546 8.005633 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797607 1.470274 9.262298 9.166514 25 C 4.891067 4.357388 7.234407 5.566051 5.089740 26 C 9.125713 9.157978 2.511752 10.491470 10.523049 27 C 8.103113 7.571862 2.480184 9.406862 8.945048 28 C 10.318577 10.149674 3.780782 11.677298 11.528209 29 C 9.422735 8.738918 3.760231 10.709523 10.101956 30 C 10.458638 9.968725 4.274034 11.783285 11.343955 31 C 11.803154 11.185469 5.703488 13.113487 12.551172 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892991 4.130119 4.760259 4.172761 5.125795 35 H 4.573130 3.844171 4.086317 5.594150 4.999561 36 H 3.385464 2.992913 5.344236 4.165923 3.840262 37 H 4.555325 4.623509 4.298514 5.515393 5.570462 38 H 4.028243 2.921369 4.919088 5.086811 4.241245 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673529 4.796427 7.078577 4.364081 5.360503 43 H 7.572298 8.335509 2.219036 8.912429 9.585645 44 H 5.780117 4.911281 7.940746 6.351339 5.550898 45 H 9.253191 9.552987 2.745352 10.620594 10.891502 46 H 7.335034 6.607424 2.664310 8.594649 7.969984 47 H 11.252829 11.181908 4.657736 12.619993 12.558921 48 H 9.759411 8.818151 4.628111 10.992000 10.148710 21 22 23 24 25 21 C 0.000000 22 C 6.867508 0.000000 23 C 5.063314 8.846822 0.000000 24 C 7.786013 2.540563 9.801303 0.000000 25 C 2.087619 7.659422 5.630178 7.912483 0.000000 26 C 8.847632 3.033577 11.104911 1.402816 9.047190 27 C 7.918427 3.774904 9.755221 1.402566 7.686463 28 C 9.873894 4.416549 12.207279 2.425100 9.858129 29 C 9.047736 4.958018 10.988541 2.425083 8.621150 30 C 9.970234 5.223011 12.161124 2.803999 9.669411 31 C 11.190911 6.628979 13.430966 4.233473 10.738266 32 H 4.946819 4.215609 4.831420 5.688060 6.037824 33 H 3.207409 3.818872 6.134439 4.615525 3.868703 34 H 2.649754 4.587633 5.116978 6.016639 4.136122 35 H 6.394347 4.860308 5.746447 4.886340 6.514141 36 H 6.149230 5.780915 4.332973 6.391115 6.576131 37 H 7.005728 4.634503 5.942484 5.357875 7.589635 38 H 3.681413 5.662938 5.141186 5.599648 3.149105 39 H 4.699353 7.278292 3.375277 7.419475 4.306504 40 H 5.019333 8.504633 2.161953 9.976475 6.308737 41 H 5.786036 9.433602 2.144037 9.841825 5.563822 42 H 1.081225 6.933372 5.151053 8.175992 3.147224 43 H 7.604792 1.080540 9.817460 2.949981 8.465623 44 H 3.132855 8.480300 6.223483 8.477130 1.081300 45 H 9.022564 2.738777 11.351468 2.164044 9.449651 46 H 7.295109 4.034303 8.845745 2.145321 6.955596 47 H 10.738654 5.079315 13.199938 3.408909 10.783035 48 H 9.356961 5.899335 11.139327 3.408914 8.699816 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721030 2.453248 2.454568 1.429475 32 H 6.810710 6.135814 8.077099 7.514726 8.391472 33 H 5.711251 4.899723 6.804197 6.136582 6.993258 34 H 7.054660 6.459478 8.268212 7.765138 8.588247 35 H 6.218216 4.678505 7.157646 5.863371 7.011510 36 H 7.681722 6.358348 8.739052 7.596725 8.708126 37 H 6.509739 5.556616 7.608109 6.806793 7.743842 38 H 6.931570 5.233669 7.778664 6.306013 7.511933 39 H 8.809204 7.014397 9.693010 8.088987 9.378341 40 H 11.146726 10.229905 12.381618 11.560001 12.577641 41 H 11.223119 9.490940 12.155843 10.570243 11.864578 42 H 9.169163 8.471478 10.276756 9.657527 10.504951 43 H 2.928297 4.320988 4.264207 5.322740 5.305431 44 H 9.610211 8.099967 10.308281 8.911051 9.992315 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308626 3.266092 0.000000 34 H 9.947888 2.613179 1.780647 0.000000 35 H 8.253537 3.059570 4.236408 4.734748 0.000000 36 H 9.986895 2.501909 4.709841 4.536120 1.776806 37 H 9.053697 2.480242 4.848698 4.879250 1.774771 38 H 8.676351 4.034271 2.581471 3.457316 3.469739 39 H 10.526383 4.294650 4.527795 4.586461 3.524159 40 H 13.934617 4.494935 6.149070 4.652553 6.469011 41 H 13.009058 5.783252 6.605272 6.127334 5.557050 42 H 11.772422 4.907615 3.594990 2.551402 6.828957 43 H 6.640984 5.149686 4.662030 5.370422 5.916744 44 H 10.962707 6.969927 4.761706 5.188189 7.111025 45 H 4.582913 6.844983 5.921263 7.079252 6.683502 46 H 4.601502 5.562986 4.406987 5.949194 3.821475 47 H 2.673087 8.957342 7.696111 9.110820 8.177079 48 H 2.675442 8.042480 6.624594 8.287321 6.081260 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679206 2.436523 0.000000 40 H 4.977238 6.168502 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793164 2.503316 4.298257 42 H 6.415366 7.181847 4.510657 5.360607 4.650397 43 H 6.817138 5.595815 6.657953 8.339778 9.342866 44 H 7.260024 8.336291 3.674930 4.696779 7.128560 45 H 7.993375 6.720335 7.462436 9.316091 11.186733 46 H 5.525632 4.944596 4.318917 5.993787 9.470380 47 H 9.725518 8.521634 8.810713 10.751661 13.286373 48 H 7.841975 7.221294 6.389064 8.062057 11.900625 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478928 7.598378 0.000000 44 H 5.837698 4.163681 9.288347 0.000000 45 H 11.662569 9.220987 2.269549 10.095530 0.000000 46 H 8.469986 7.912904 4.787382 7.344802 4.295206 47 H 13.207959 11.094214 4.716705 11.239972 2.456076 48 H 10.513073 10.057255 6.343990 8.868998 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382620523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3348. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3583 805. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000162 -0.000000923 -0.000000598 2 9 0.000000094 -0.000000834 -0.000000257 3 9 0.000000003 0.000000161 -0.000000173 4 8 -0.000000053 0.000000410 0.000000168 5 7 -0.000000080 -0.000000367 0.000000856 6 7 0.000000059 -0.000000016 -0.000000370 7 7 -0.000000157 0.000000050 0.000001097 8 7 -0.000000146 -0.000000464 0.000001507 9 7 -0.000000137 0.000001027 0.000000171 10 6 -0.000000005 -0.000000029 -0.000000019 11 6 0.000000077 -0.000000145 -0.000000522 12 6 -0.000000014 -0.000000450 0.000000372 13 6 -0.000000002 0.000000011 -0.000000038 14 6 0.000000086 0.000000302 -0.000000867 15 6 0.000000105 -0.000000295 -0.000000517 16 6 0.000000072 -0.000000370 -0.000000186 17 6 -0.000000038 0.000000471 0.000000040 18 6 0.000000084 -0.000000262 -0.000000395 19 6 0.000000049 -0.000000346 -0.000000221 20 6 -0.000000028 0.000000534 -0.000000013 21 6 -0.000000119 -0.000000642 0.000001106 22 6 0.000000125 -0.000000754 -0.000000552 23 6 0.000000008 0.000000113 -0.000000107 24 6 0.000000026 0.000000002 -0.000000276 25 6 -0.000000226 0.000000030 0.000001503 26 6 0.000000017 -0.000000210 -0.000000345 27 6 -0.000000041 0.000000481 -0.000000090 28 6 0.000000004 0.000000021 -0.000000117 29 6 -0.000000167 0.000000756 -0.000000065 30 6 -0.000000095 0.000000520 -0.000000022 31 6 0.000000145 0.000000892 -0.000000041 32 1 0.000000131 -0.000000458 -0.000000662 33 1 -0.000000015 -0.000000441 0.000000422 34 1 0.000000029 -0.000000806 0.000000243 35 1 0.000000058 0.000000616 -0.000000745 36 1 0.000000091 0.000000410 -0.000000905 37 1 0.000000156 0.000000199 -0.000001244 38 1 -0.000000110 0.000000443 0.000000512 39 1 -0.000000080 0.000000791 0.000000125 40 1 0.000000095 -0.000000664 -0.000000311 41 1 -0.000000078 0.000000884 0.000000056 42 1 -0.000000047 -0.000001020 0.000000976 43 1 0.000000153 -0.000001036 -0.000000556 44 1 -0.000000263 0.000000279 0.000001779 45 1 0.000000116 -0.000000571 -0.000000462 46 1 -0.000000031 0.000000656 -0.000000092 47 1 0.000000074 -0.000000101 -0.000000253 48 1 -0.000000088 0.000001145 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001779 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000023 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 88 DE= -6.59D-11 DEPred=-3.35D-12 R= 1.97D+01 Trust test= 1.97D+01 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00108 0.00254 0.00309 0.00362 0.00532 Eigenvalues --- 0.00611 0.00959 0.01297 0.01482 0.01518 Eigenvalues --- 0.01800 0.01929 0.02009 0.02053 0.02064 Eigenvalues --- 0.02126 0.02133 0.02163 0.02165 0.02176 Eigenvalues --- 0.02192 0.02201 0.02205 0.02230 0.02244 Eigenvalues --- 0.02253 0.02265 0.02275 0.02293 0.02461 Eigenvalues --- 0.02506 0.02566 0.02875 0.03132 0.03892 Eigenvalues --- 0.04868 0.04918 0.05488 0.05612 0.05659 Eigenvalues --- 0.05715 0.05831 0.06255 0.06421 0.06516 Eigenvalues --- 0.06926 0.08217 0.08299 0.09332 0.12483 Eigenvalues --- 0.14494 0.15019 0.15313 0.15973 0.15989 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16010 Eigenvalues --- 0.16042 0.16077 0.16213 0.16774 0.17708 Eigenvalues --- 0.17915 0.18820 0.19941 0.22014 0.22197 Eigenvalues --- 0.22716 0.22994 0.23270 0.24045 0.24121 Eigenvalues --- 0.24499 0.24635 0.24790 0.24966 0.25047 Eigenvalues --- 0.25167 0.25805 0.25846 0.26448 0.27269 Eigenvalues --- 0.27419 0.28345 0.29154 0.29886 0.31044 Eigenvalues --- 0.32327 0.32934 0.34023 0.34455 0.34484 Eigenvalues --- 0.34522 0.34559 0.34838 0.34940 0.35234 Eigenvalues --- 0.35396 0.35421 0.35481 0.35519 0.35578 Eigenvalues --- 0.35624 0.35678 0.35953 0.35998 0.36066 Eigenvalues --- 0.36436 0.41427 0.42226 0.42393 0.42525 Eigenvalues --- 0.43054 0.44417 0.44971 0.45564 0.46399 Eigenvalues --- 0.46639 0.46966 0.47406 0.47617 0.47644 Eigenvalues --- 0.48412 0.49371 0.50086 0.51463 0.52498 Eigenvalues --- 0.53235 0.54014 0.55702 0.56912 0.61169 Eigenvalues --- 0.63623 0.67019 1.26581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-8.56956264D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08147987D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 -0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 -0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 -0.00000 -0.00000 2.02875 A30 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10984 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.13657 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-9.880998D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735703 2.573460 2 9 0 -3.567716 -1.080806 1.756216 3 9 0 -7.015160 -1.102654 -1.407346 4 8 0 -0.869540 0.254852 -1.276622 5 7 0 -2.101422 2.039941 0.701074 6 7 0 1.542119 -1.029967 0.243573 7 7 0 -1.792120 2.733232 -0.416269 8 7 0 -3.458209 3.759780 0.705564 9 7 0 8.625547 0.996939 -1.659505 10 6 0 -1.554068 -0.222821 -0.148139 11 6 0 -0.890932 -1.577603 0.259570 12 6 0 -1.412767 0.801642 1.002541 13 6 0 -3.035294 -0.462267 -0.472184 14 6 0 -0.803682 -2.531182 -0.935106 15 6 0 0.471258 -1.400485 0.875060 16 6 0 -3.968250 -0.876544 0.479090 17 6 0 -3.517110 -0.278002 -1.770393 18 6 0 2.642943 -0.980764 1.068926 19 6 0 -5.306170 -1.098203 0.197449 20 6 0 -4.851306 -0.488152 -2.104654 21 6 0 -3.097148 2.664146 1.352021 22 6 0 2.394492 -1.330945 2.373638 23 6 0 -5.726271 -0.895027 -1.109095 24 6 0 3.935806 -0.567074 0.504062 25 6 0 -2.635871 3.752550 -0.368662 26 6 0 5.120701 -0.612662 1.253622 27 6 0 3.993209 -0.111826 -0.821323 28 6 0 6.326430 -0.211288 0.702670 29 6 0 5.194634 0.291224 -1.382656 30 6 0 6.371507 0.245285 -0.622812 31 6 0 7.614134 0.659685 -1.195132 32 1 0 -1.539166 -2.019390 1.023178 33 1 0 -0.350887 1.020552 1.141939 34 1 0 -1.825745 0.413253 1.933574 35 1 0 -0.142107 -2.116908 -1.697059 36 1 0 -1.792068 -2.691345 -1.373499 37 1 0 -0.407285 -3.498336 -0.614861 38 1 0 -1.043322 1.214387 -1.337366 39 1 0 -2.808355 0.031758 -2.530126 40 1 0 -5.993343 -1.417639 0.971671 41 1 0 -5.213273 -0.341952 -3.116041 42 1 0 -3.514946 2.294096 2.278064 43 1 0 3.077211 -1.367801 3.210360 44 1 0 -2.648538 4.514075 -1.136210 45 1 0 5.107996 -0.972452 2.277401 46 1 0 3.076960 -0.079080 -1.400313 47 1 0 7.237923 -0.251398 1.289578 48 1 0 5.229534 0.643698 -2.408153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741262 4.679046 0.000000 4 O 4.623864 4.273435 6.295122 0.000000 5 N 5.083519 3.605884 6.202110 2.935192 0.000000 6 N 2.562773 5.329267 8.715380 3.126956 4.786338 7 N 5.943726 4.734903 6.555639 2.780958 1.350842 8 N 7.164142 4.954506 6.384322 4.786940 2.190603 9 N 9.356669 12.831985 15.783016 9.531734 11.033043 10 C 3.868391 2.901290 5.673027 1.403647 2.478074 11 C 2.836043 3.106755 6.364774 2.391283 3.840160 12 C 3.680455 2.958960 6.389109 2.405963 1.448624 13 C 5.015971 2.373148 4.138111 2.419064 2.917138 14 C 3.915313 4.121491 6.391101 2.807661 5.025572 15 C 1.752095 4.146317 7.832275 3.027807 4.299474 16 C 5.225327 1.353957 3.590742 3.736922 3.469900 17 C 6.255213 3.617185 3.612230 2.745428 3.672218 18 C 2.539674 6.249373 9.971245 4.400667 5.636396 19 C 6.528650 2.335011 2.344363 4.866963 4.513534 20 C 7.397158 4.111588 2.355019 4.134266 4.671748 21 C 5.965231 3.795981 6.095384 4.204367 1.343442 22 C 1.713746 5.999308 10.143446 5.147140 5.862898 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981609 7.624609 11.129420 5.190159 6.579017 25 C 7.083928 5.361415 6.620426 4.022214 2.088780 26 C 4.709848 8.715524 12.433824 6.560313 7.713667 27 C 4.973599 8.046752 11.068394 4.897762 6.640204 28 C 6.084225 9.988000 13.536792 7.477758 8.723343 29 C 6.292202 9.408176 12.289125 6.065210 7.786679 30 C 6.770533 10.305652 13.477214 7.270510 8.761506 31 C 8.196129 11.695022 14.736592 8.493719 9.994635 32 H 2.772040 2.352297 6.060888 3.302977 4.110724 33 H 3.292261 3.891148 7.444421 2.589350 2.073134 34 H 3.408371 2.301767 6.355293 3.353323 2.059409 35 H 4.377555 4.973270 6.953525 2.516183 5.183565 36 H 4.786387 3.942319 5.459466 3.088774 5.175385 37 H 3.819873 4.631931 7.073284 3.839014 5.939216 38 H 5.213667 4.605510 6.405968 0.977034 2.440563 39 H 6.462993 4.493012 4.499415 2.319493 3.869522 40 H 6.929777 2.571504 2.608266 5.839984 5.212978 41 H 8.352812 5.195446 2.597134 4.754751 5.470594 42 H 5.868717 3.415416 6.113237 4.877753 2.132966 43 H 2.449009 6.808227 11.101777 6.192160 6.687858 44 H 8.019483 6.365038 7.119589 4.617957 3.129902 45 H 4.442810 8.692028 12.671433 7.061748 7.970885 46 H 4.898035 7.424207 10.143896 3.962533 5.976764 47 H 6.786612 10.847465 14.530947 8.518957 9.634310 48 H 7.114956 9.884710 12.409025 6.215325 8.084535 6 7 8 9 10 6 N 0.000000 7 N 5.070918 0.000000 8 N 6.939625 2.255696 0.000000 9 N 7.609533 10.634291 12.619192 0.000000 10 C 3.223554 2.977719 4.496185 10.363233 0.000000 11 C 2.493973 4.455580 5.939485 10.043629 1.562501 12 C 3.558395 2.426513 3.608685 10.387125 1.547112 13 C 4.667687 3.429259 4.403594 11.811614 1.535047 14 C 3.024188 5.381473 7.022430 10.093698 2.551651 15 C 1.297229 4.886514 6.488280 8.869277 2.556515 16 C 5.517533 4.309024 4.669790 12.910741 2.578574 17 C 5.497028 3.725154 4.736827 12.209909 2.547212 18 C 1.376750 5.972382 7.734910 6.866382 4.435157 19 C 6.848784 5.234986 5.222369 14.210229 3.868332 20 C 6.832541 4.752534 5.280434 13.565737 3.843193 21 C 6.033070 2.198800 1.322379 12.217629 3.600856 22 C 2.313936 6.467521 7.934233 7.778903 4.814397 23 C 7.394418 5.396462 5.486741 14.486447 4.333887 24 C 2.451910 6.674442 8.569349 5.396372 5.539187 25 C 6.379883 1.324081 1.352869 11.665299 4.125834 26 C 3.741736 7.859430 9.644497 4.833329 6.831504 27 C 2.825744 6.459757 8.534890 4.836369 5.589077 28 C 4.875514 8.708219 10.559761 3.510786 7.926302 29 C 4.210823 7.464051 9.553180 3.513664 6.879917 30 C 5.069505 8.536823 10.523287 2.592375 7.953564 31 C 6.464841 9.663532 11.654185 1.162900 9.269894 32 H 3.328823 4.972264 6.097739 10.936929 2.144729 33 H 2.931751 2.727349 4.165242 9.403457 2.158222 34 H 4.035034 3.302301 3.920738 11.067087 2.193610 35 H 2.790002 5.280798 7.162723 9.304257 2.824952 36 H 4.061023 5.508386 6.979652 11.054951 2.766181 37 H 3.260357 6.386677 7.983227 10.143511 3.501705 38 H 3.771074 1.927695 4.060083 9.676677 1.934086 39 H 5.267570 3.577581 4.978971 11.507548 2.704054 40 H 7.580476 6.066826 5.770909 15.048761 4.731673 41 H 7.575995 5.333837 5.874447 13.979523 4.713006 42 H 6.384548 3.228064 2.150397 12.828820 4.008288 43 H 3.357448 7.326751 8.676278 7.751878 5.834315 44 H 7.085324 2.103133 2.148642 11.821551 4.961082 45 H 4.105513 8.282484 9.911839 5.634793 7.129395 46 H 2.441778 5.708361 7.866384 5.657899 4.799481 47 H 5.843156 9.662278 11.438438 3.490120 8.908813 48 H 4.840437 7.591929 9.740744 3.495448 7.202484 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525415 2.530785 0.000000 14 C 1.531070 3.902970 3.078116 0.000000 15 C 1.505245 2.900890 3.871850 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840868 4.487821 17 C 3.564621 3.644593 1.396942 3.624530 4.915839 18 C 3.674173 4.430593 5.906456 4.277751 2.220352 19 C 4.441622 4.406378 2.451469 4.858859 5.824878 20 C 4.739305 4.810590 2.442033 4.682422 6.167717 21 C 4.904414 2.535389 3.620223 6.122285 5.429755 22 C 3.914605 4.574172 6.191597 4.755698 2.439139 23 C 5.071454 5.093526 2.798981 5.190295 6.526999 24 C 4.937444 5.543384 7.039906 5.328383 3.582639 25 C 5.643582 3.476210 4.234966 6.569860 6.144498 26 C 6.169197 6.689507 8.337942 6.600724 4.730887 27 C 5.212645 5.778017 7.045889 5.373675 4.116126 28 C 7.358905 7.810962 9.438493 7.674810 5.977202 29 C 6.574461 7.043255 8.314351 6.644251 5.501767 30 C 7.539533 7.971589 9.434576 7.699976 6.305959 31 C 8.913909 9.291656 10.732742 9.006046 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796540 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831469 4.235993 3.112285 35 H 2.163328 4.173769 3.550871 1.090814 2.739575 36 H 2.172414 4.241508 2.706800 1.093046 3.441654 37 H 2.165123 4.702849 4.018022 1.093194 2.718948 38 H 3.220036 2.404581 2.743658 3.774722 3.745174 39 H 3.748193 3.875580 2.128541 3.623736 4.939885 40 H 5.154345 5.089975 3.427464 5.639890 6.465346 41 H 5.621763 5.719648 3.427543 5.384580 7.025900 42 H 5.094096 2.876375 3.923196 6.399900 5.613213 43 H 4.949478 5.453517 7.193318 5.796522 3.499383 44 H 6.491989 4.459097 5.035325 7.285574 6.982861 45 H 6.358065 6.876992 8.610091 6.906357 4.863035 46 H 4.554662 5.167884 6.194182 4.613957 3.703122 47 H 8.300484 8.719273 10.425318 8.649511 6.876044 48 H 7.036408 7.468463 8.560287 6.974914 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819227 0.000000 19 C 1.385093 2.783140 7.997603 0.000000 20 C 2.757965 1.391392 8.153406 2.424611 0.000000 21 C 3.749308 4.310694 6.805451 4.513101 4.996264 22 C 6.654342 7.295801 1.373546 8.005632 8.559613 23 C 2.369243 2.387137 8.648402 1.387380 1.386452 24 C 7.910151 7.797607 1.470274 9.262301 9.166513 25 C 4.891056 4.357382 7.234417 5.566038 5.089732 26 C 9.125709 9.157972 2.511752 10.491467 10.523043 27 C 8.103129 7.571872 2.480184 9.406874 8.945055 28 C 10.318575 10.149669 3.780783 11.677296 11.528205 29 C 9.422750 8.738928 3.760231 10.709534 10.101962 30 C 10.458645 9.968727 4.274034 11.783290 11.343955 31 C 11.803162 11.185472 5.703488 13.113493 12.551174 32 H 2.739083 3.840408 4.309393 3.964937 4.806068 33 H 4.138074 4.493651 3.601890 5.471381 5.750681 34 H 2.892996 4.130124 4.760259 4.172767 5.125801 35 H 4.573128 3.844165 4.086318 5.594146 4.999554 36 H 3.385462 2.992911 5.344235 4.165920 3.840258 37 H 4.555326 4.623507 4.298511 5.515393 5.570459 38 H 4.028238 2.921364 4.919092 5.086806 4.241239 39 H 3.350485 1.084195 6.610220 3.867241 2.150577 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166062 8.924245 3.399966 1.084112 42 H 3.673520 4.796426 7.078581 4.364073 5.360502 43 H 7.572297 8.335504 2.219037 8.912428 9.585642 44 H 5.780104 4.911274 7.940758 6.351324 5.550887 45 H 9.253181 9.552976 2.745354 10.620586 10.891494 46 H 7.335058 6.607442 2.664309 8.594667 7.969996 47 H 11.252822 11.181899 4.657736 12.619987 12.558914 48 H 9.759433 8.818166 4.628111 10.992017 10.148721 21 22 23 24 25 21 C 0.000000 22 C 6.867501 0.000000 23 C 5.063308 8.846820 0.000000 24 C 7.786031 2.540563 9.801304 0.000000 25 C 2.087619 7.659418 5.630167 7.912506 0.000000 26 C 8.847610 3.033576 11.104907 1.402817 9.047170 27 C 7.918498 3.774907 9.755229 1.402567 7.686547 28 C 9.873885 4.416549 12.207276 2.425100 9.858124 29 C 9.047811 4.958021 10.988548 2.425083 8.621240 30 C 9.970271 5.223013 12.161127 2.804000 9.669455 31 C 11.190953 6.628981 13.430969 4.233474 10.738318 32 H 4.946813 4.215609 4.831421 5.688060 6.037820 33 H 3.207411 3.818864 6.134440 4.615537 3.868705 34 H 2.649753 4.587623 5.116984 6.016645 4.136121 35 H 6.394345 4.860313 5.746441 4.886337 6.514141 36 H 6.149226 5.780917 4.332969 6.391112 6.576129 37 H 7.005724 4.634507 5.942482 5.357865 7.589634 38 H 3.681414 5.662934 5.141181 5.599659 3.149106 39 H 4.699355 7.278287 3.375277 7.419475 4.306503 40 H 5.019321 8.504634 2.161953 9.976479 6.308722 41 H 5.786035 9.433598 2.144037 9.841823 5.563815 42 H 1.081225 6.933362 5.151049 8.176006 3.147224 43 H 7.604783 1.080540 9.817458 2.949982 8.465618 44 H 3.132855 8.480297 6.223468 8.477155 1.081300 45 H 9.022503 2.738774 11.351461 2.164044 9.449591 46 H 7.295221 4.034306 8.845758 2.145320 6.955726 47 H 10.738622 5.079314 13.199932 3.408909 10.783004 48 H 9.357070 5.899339 11.139339 3.408915 8.699947 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454569 1.429475 32 H 6.810713 6.135810 8.077101 7.514722 8.391471 33 H 5.711229 4.899781 6.804186 6.136637 6.993280 34 H 7.054640 6.459520 8.268201 7.765179 8.588263 35 H 6.218233 4.678472 7.157657 5.863340 7.011500 36 H 7.681736 6.358321 8.739060 7.596698 8.708116 37 H 6.509760 5.556565 7.608120 6.806744 7.743822 38 H 6.931559 5.233716 7.778659 6.306059 7.511953 39 H 8.809197 7.014406 9.693004 8.088995 9.378342 40 H 11.146724 10.229917 12.381618 11.560014 12.577648 41 H 11.223113 9.490943 12.155837 10.570245 11.864576 42 H 9.169139 8.471543 10.276745 9.657596 10.504982 43 H 2.928294 4.320994 4.264207 5.322747 5.305435 44 H 9.610192 8.100056 10.308277 8.911148 9.992365 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308652 3.266093 0.000000 34 H 9.947907 2.613178 1.780647 0.000000 35 H 8.253525 3.059570 4.236409 4.734749 0.000000 36 H 9.986885 2.501908 4.709842 4.536121 1.776806 37 H 9.053674 2.480243 4.848699 4.879249 1.774771 38 H 8.676374 4.034271 2.581471 3.457318 3.469740 39 H 10.526385 4.294649 4.527794 4.586466 3.524152 40 H 13.934624 4.494936 6.149072 4.652558 6.469008 41 H 13.009056 5.783251 6.605272 6.127340 5.557041 42 H 11.772460 4.907607 3.594991 2.551400 6.828953 43 H 6.640989 5.149686 4.662022 5.370411 5.916749 44 H 10.962766 6.969923 4.761708 5.188189 7.111026 45 H 4.582913 6.844992 5.921211 7.079206 6.683538 46 H 4.601503 5.562978 4.407082 5.949261 3.821412 47 H 2.673087 8.957347 7.696083 9.110794 8.177100 48 H 2.675443 8.042473 6.624672 8.287380 6.081211 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810022 0.000000 39 H 3.128244 4.679203 2.436520 0.000000 40 H 4.977234 6.168503 6.063161 4.950504 0.000000 41 H 4.501194 6.270262 4.793159 2.503316 4.298257 42 H 6.415359 7.181840 4.510657 5.360609 4.650387 43 H 6.817140 5.595820 6.657949 8.339773 9.342867 44 H 7.260022 8.336291 3.674932 4.696776 7.128543 45 H 7.993406 6.720386 7.462406 9.316080 11.186726 46 H 5.525584 4.944512 4.318997 5.993804 9.470398 47 H 9.725537 8.521660 8.810697 10.751652 13.286369 48 H 7.841933 7.221223 6.389131 8.062072 11.900643 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478923 7.598367 0.000000 44 H 5.837688 4.163681 9.288343 0.000000 45 H 11.662561 9.220925 2.269538 10.095471 0.000000 46 H 8.469993 7.913004 4.787390 7.344940 4.295206 47 H 13.207951 11.094180 4.716702 11.239942 2.456074 48 H 10.513079 10.057354 6.343998 8.869142 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740796 0.0627392 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381018496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2795 2546. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2829 2635. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000027 -0.000000944 -0.000000828 2 9 0.000000079 -0.000000817 -0.000000311 3 9 -0.000000124 0.000000141 -0.000000184 4 8 -0.000000125 0.000000427 -0.000000027 5 7 -0.000000460 -0.000000308 0.000000931 6 7 0.000000096 -0.000000094 -0.000000286 7 7 0.000000035 0.000000067 0.000000927 8 7 -0.000000135 -0.000000466 0.000001495 9 7 -0.000000178 0.000001016 0.000000186 10 6 0.000000149 -0.000000124 0.000000246 11 6 0.000000086 -0.000000053 -0.000000461 12 6 0.000000030 -0.000000418 0.000000212 13 6 -0.000000116 0.000000064 -0.000000326 14 6 0.000000111 0.000000191 -0.000000952 15 6 0.000000119 -0.000000207 -0.000000378 16 6 0.000000064 -0.000000444 0.000000047 17 6 0.000000008 0.000000494 0.000000100 18 6 -0.000000079 -0.000000224 -0.000000488 19 6 -0.000000024 -0.000000325 -0.000000248 20 6 -0.000000207 0.000000468 0.000000056 21 6 0.000000156 -0.000000758 0.000001159 22 6 0.000000245 -0.000000758 -0.000000387 23 6 0.000000292 0.000000195 -0.000000214 24 6 0.000000133 -0.000000007 -0.000000301 25 6 -0.000000275 -0.000000049 0.000001619 26 6 0.000000169 -0.000000164 -0.000000408 27 6 -0.000000077 0.000000518 -0.000000135 28 6 -0.000000126 -0.000000002 -0.000000213 29 6 0.000000070 0.000000769 0.000000137 30 6 -0.000000015 0.000000570 -0.000000145 31 6 -0.000000052 0.000000843 0.000000044 32 1 0.000000159 -0.000000494 -0.000000642 33 1 -0.000000044 -0.000000383 0.000000463 34 1 -0.000000019 -0.000000859 0.000000231 35 1 0.000000040 0.000000635 -0.000000713 36 1 0.000000085 0.000000422 -0.000000908 37 1 0.000000128 0.000000208 -0.000001242 38 1 -0.000000007 0.000000492 0.000000526 39 1 -0.000000042 0.000000774 0.000000172 40 1 0.000000121 -0.000000673 -0.000000298 41 1 -0.000000078 0.000000879 0.000000076 42 1 -0.000000143 -0.000000948 0.000000974 43 1 0.000000201 -0.000001015 -0.000000572 44 1 -0.000000263 0.000000281 0.000001755 45 1 0.000000095 -0.000000634 -0.000000450 46 1 -0.000000045 0.000000683 -0.000000082 47 1 0.000000059 -0.000000130 -0.000000272 48 1 -0.000000123 0.000001162 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001755 RMS 0.000000501 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 0.000000050 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 89 DE= 4.96D-11 DEPred=-9.88D-12 R=-5.02D+00 Trust test=-5.02D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00107 0.00277 0.00300 0.00370 0.00531 Eigenvalues --- 0.00588 0.00959 0.01293 0.01483 0.01514 Eigenvalues --- 0.01801 0.01927 0.02009 0.02052 0.02064 Eigenvalues --- 0.02126 0.02134 0.02163 0.02166 0.02176 Eigenvalues --- 0.02191 0.02202 0.02206 0.02230 0.02244 Eigenvalues --- 0.02251 0.02264 0.02273 0.02292 0.02463 Eigenvalues --- 0.02506 0.02566 0.02873 0.03135 0.03890 Eigenvalues --- 0.04867 0.04919 0.05482 0.05609 0.05651 Eigenvalues --- 0.05706 0.05835 0.06262 0.06407 0.06515 Eigenvalues --- 0.06928 0.08218 0.08293 0.09331 0.12481 Eigenvalues --- 0.14452 0.15023 0.15342 0.15970 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16043 0.16075 0.16205 0.16762 0.17710 Eigenvalues --- 0.17915 0.18823 0.20052 0.22015 0.22198 Eigenvalues --- 0.22724 0.23006 0.23252 0.24032 0.24120 Eigenvalues --- 0.24509 0.24634 0.24784 0.24965 0.25047 Eigenvalues --- 0.25187 0.25803 0.25843 0.26458 0.27256 Eigenvalues --- 0.27392 0.28338 0.29169 0.29882 0.31055 Eigenvalues --- 0.32346 0.32951 0.34061 0.34452 0.34483 Eigenvalues --- 0.34512 0.34567 0.34840 0.34930 0.35235 Eigenvalues --- 0.35396 0.35421 0.35480 0.35519 0.35575 Eigenvalues --- 0.35625 0.35679 0.35953 0.36005 0.36067 Eigenvalues --- 0.36466 0.41389 0.42182 0.42374 0.42517 Eigenvalues --- 0.43047 0.44453 0.44927 0.45563 0.46393 Eigenvalues --- 0.46643 0.46920 0.47403 0.47602 0.47649 Eigenvalues --- 0.48401 0.49381 0.50079 0.51524 0.52516 Eigenvalues --- 0.53225 0.53980 0.55661 0.56916 0.61162 Eigenvalues --- 0.63562 0.67094 1.26545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.29532287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34384 0.65616 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 -0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 0.00000 2.49893 R14 2.55655 -0.00000 -0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 -0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 -0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 -0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 -0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 -0.00000 0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 -0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -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 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.262880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735716 2.573461 2 9 0 -3.567714 -1.080801 1.756222 3 9 0 -7.015166 -1.102653 -1.407331 4 8 0 -0.869542 0.254835 -1.276630 5 7 0 -2.101412 2.039942 0.701055 6 7 0 1.542116 -1.029969 0.243577 7 7 0 -1.792106 2.733224 -0.416292 8 7 0 -3.458183 3.759794 0.705538 9 7 0 8.625535 0.996975 -1.659493 10 6 0 -1.554068 -0.222829 -0.148142 11 6 0 -0.890935 -1.577609 0.259575 12 6 0 -1.412763 0.801642 1.002530 13 6 0 -3.035296 -0.462273 -0.472183 14 6 0 -0.803686 -2.531196 -0.935095 15 6 0 0.471256 -1.400490 0.875064 16 6 0 -3.968250 -0.876543 0.479096 17 6 0 -3.517115 -0.278013 -1.770391 18 6 0 2.642940 -0.980769 1.068928 19 6 0 -5.306171 -1.098200 0.197460 20 6 0 -4.851312 -0.488160 -2.104647 21 6 0 -3.097131 2.664160 1.352001 22 6 0 2.394492 -1.330956 2.373639 23 6 0 -5.726275 -0.895028 -1.109084 24 6 0 3.935802 -0.567074 0.504065 25 6 0 -2.635847 3.752549 -0.368690 26 6 0 5.120705 -0.612706 1.253610 27 6 0 3.993195 -0.111773 -0.821303 28 6 0 6.326433 -0.211323 0.702659 29 6 0 5.194619 0.291286 -1.382633 30 6 0 6.371499 0.245304 -0.622805 31 6 0 7.614125 0.659713 -1.195122 32 1 0 -1.539169 -2.019391 1.023186 33 1 0 -0.350883 1.020549 1.141930 34 1 0 -1.825745 0.413260 1.933565 35 1 0 -0.142109 -2.116928 -1.697050 36 1 0 -1.792073 -2.691357 -1.373488 37 1 0 -0.407293 -3.498349 -0.614845 38 1 0 -1.043316 1.214371 -1.337377 39 1 0 -2.808360 0.031743 -2.530126 40 1 0 -5.993344 -1.417631 0.971685 41 1 0 -5.213282 -0.341963 -3.116034 42 1 0 -3.514931 2.294120 2.278046 43 1 0 3.077213 -1.367812 3.210360 44 1 0 -2.648508 4.514070 -1.136243 45 1 0 5.108008 -0.972542 2.277372 46 1 0 3.076940 -0.078995 -1.400281 47 1 0 7.237932 -0.251469 1.289555 48 1 0 5.229510 0.643801 -2.408116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434420 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623872 4.273435 6.295122 0.000000 5 N 5.083532 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329262 8.715381 3.126954 4.786327 7 N 5.943737 4.734911 6.555644 2.780956 1.350842 8 N 7.164155 4.954522 6.384334 4.786940 2.190603 9 N 9.356668 12.831975 15.783015 9.531728 11.033012 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680467 2.958961 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915307 4.121490 6.391105 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027809 4.299473 16 C 5.225329 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249368 9.971246 4.400669 5.636391 19 C 6.528650 2.335011 2.344363 4.866963 4.513538 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965245 3.795995 6.095391 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147146 5.862904 23 C 7.489790 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624603 11.129420 5.190158 6.579004 25 C 7.083939 5.361427 6.620438 4.022213 2.088780 26 C 4.709848 8.715524 12.433826 6.560320 7.713678 27 C 4.973598 8.046738 11.068391 4.897747 6.640157 28 C 6.084225 9.987999 13.536794 7.477763 8.723346 29 C 6.292201 9.408161 12.289122 6.065196 7.786631 30 C 6.770533 10.305643 13.477214 7.270506 8.761481 31 C 8.196128 11.695013 14.736591 8.493713 9.994607 32 H 2.772038 2.352294 6.060889 3.302977 4.110726 33 H 3.292273 3.891147 7.444420 2.589354 2.073134 34 H 3.408386 2.301765 6.355287 3.353323 2.059409 35 H 4.377549 4.973270 6.953532 2.516182 5.183564 36 H 4.786382 3.942319 5.459472 3.088769 5.175385 37 H 3.819863 4.631927 7.073286 3.839013 5.939216 38 H 5.213674 4.605513 6.405973 0.977035 2.440562 39 H 6.462998 4.493011 4.499415 2.319491 3.869518 40 H 6.929776 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470592 42 H 5.868734 3.415432 6.113241 4.877755 2.132966 43 H 2.449010 6.808226 11.101779 6.192167 6.687865 44 H 8.019494 6.365051 7.119604 4.617956 3.129902 45 H 4.442810 8.692034 12.671437 7.061762 7.970920 46 H 4.898034 7.424186 10.143891 3.962505 5.976690 47 H 6.786612 10.847467 14.530951 8.518966 9.634326 48 H 7.114954 9.884691 12.409020 6.215303 8.084465 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609534 10.634253 12.619144 0.000000 10 C 3.223550 2.977720 4.496188 10.363224 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558387 2.426513 3.608685 10.387105 1.547111 13 C 4.667685 3.429263 4.403602 11.811608 1.535048 14 C 3.024192 5.381472 7.022434 10.093709 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517531 4.309030 4.669804 12.910734 2.578574 17 C 5.497029 3.725156 4.736832 12.209908 2.547212 18 C 1.376750 5.972374 7.734901 6.866381 4.435156 19 C 6.848782 5.234993 5.222385 14.210224 3.868332 20 C 6.832543 4.752536 5.280441 13.565736 3.843193 21 C 6.033060 2.198800 1.322379 12.217590 3.600858 22 C 2.313936 6.467524 7.934236 7.778901 4.814400 23 C 7.394418 5.396467 5.486753 14.486445 4.333887 24 C 2.451910 6.674425 8.569329 5.396371 5.539184 25 C 6.379869 1.324081 1.352869 11.665252 4.125836 26 C 3.741734 7.859438 9.644505 4.833329 6.831509 27 C 2.825746 6.459702 8.534829 4.836369 5.589061 28 C 4.875513 8.708219 10.559758 3.510786 7.926303 29 C 4.210825 7.463993 9.553114 3.513664 6.879902 30 C 5.069505 8.536793 10.523250 2.592375 7.953557 31 C 6.464841 9.663498 11.654141 1.162900 9.269887 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931741 2.727349 4.165239 9.403436 2.158223 34 H 4.035029 3.302301 3.920739 11.067070 2.193609 35 H 2.790005 5.280795 7.162725 9.304268 2.824952 36 H 4.061026 5.508385 6.979658 11.054961 2.766180 37 H 3.260366 6.386675 7.983231 10.143531 3.501704 38 H 3.771065 1.927693 4.060082 9.676657 1.934087 39 H 5.267571 3.577579 4.978971 11.507547 2.704053 40 H 7.580473 6.066834 5.770927 15.048755 4.731673 41 H 7.575998 5.333838 5.874453 13.979525 4.713006 42 H 6.384540 3.228064 2.150396 12.828785 4.008292 43 H 3.357448 7.326756 8.676282 7.751875 5.834319 44 H 7.085309 2.103133 2.148642 11.821497 4.961084 45 H 4.105509 8.282517 9.911876 5.634794 7.129406 46 H 2.441783 5.708275 7.866295 5.657898 4.799455 47 H 5.843154 9.662292 11.438452 3.490120 8.908819 48 H 4.840440 7.591847 9.740651 3.495447 7.202462 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487820 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430590 5.906456 4.277753 2.220352 19 C 4.441622 4.406377 2.451469 4.858861 5.824877 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574178 6.191600 4.755696 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543375 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234973 6.569861 6.144496 26 C 6.169195 6.689517 8.337946 6.600716 4.730886 27 C 5.212648 5.777982 7.045879 5.373697 4.116127 28 C 7.358903 7.810965 9.438495 7.674806 5.977201 29 C 6.574464 7.043221 8.314341 6.644272 5.501768 30 C 7.539533 7.971573 9.434572 7.699985 6.305959 31 C 8.913910 9.291637 10.732737 9.006056 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570711 34 H 2.763995 1.090055 2.831465 4.235992 3.112286 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154344 5.089974 3.427464 5.639892 6.465344 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923202 6.399906 5.613216 43 H 4.949479 5.453524 7.193321 5.796519 3.499383 44 H 6.491989 4.459096 5.035333 7.285575 6.982858 45 H 6.358060 6.877020 8.610099 6.906336 4.863031 46 H 4.554667 5.167829 6.194166 4.613994 3.703124 47 H 8.300481 8.719287 10.425323 8.649500 6.876042 48 H 7.036412 7.468415 8.560272 6.974945 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749319 4.310696 6.805443 4.513111 4.996268 22 C 6.654342 7.295805 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797608 1.470274 9.262299 9.166515 25 C 4.891067 4.357388 7.234407 5.566051 5.089739 26 C 9.125710 9.157977 2.511752 10.491469 10.523048 27 C 8.103118 7.571866 2.480184 9.406866 8.945052 28 C 10.318575 10.149673 3.780782 11.677296 11.528209 29 C 9.422740 8.738922 3.760231 10.709526 10.101959 30 C 10.458640 9.968727 4.274034 11.783286 11.343956 31 C 11.803156 11.185471 5.703488 13.113489 12.551174 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892991 4.130119 4.760258 4.172761 5.125795 35 H 4.573130 3.844171 4.086318 5.594150 4.999561 36 H 3.385464 2.992914 5.344236 4.165923 3.840262 37 H 4.555325 4.623510 4.298514 5.515393 5.570462 38 H 4.028243 2.921368 4.919088 5.086811 4.241244 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673530 4.796427 7.078576 4.364082 5.360503 43 H 7.572297 8.335508 2.219037 8.912428 9.585645 44 H 5.780117 4.911281 7.940747 6.351339 5.550897 45 H 9.253187 9.552984 2.745353 10.620591 10.891500 46 H 7.335042 6.607431 2.664310 8.594655 7.969989 47 H 11.252825 11.181906 4.657736 12.619990 12.558920 48 H 9.759418 8.818157 4.628111 10.992005 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786015 2.540563 9.801303 0.000000 25 C 2.087619 7.659420 5.630178 7.912486 0.000000 26 C 8.847620 3.033576 11.104909 1.402817 9.047178 27 C 7.918446 3.774905 9.755225 1.402566 7.686485 28 C 9.873885 4.416549 12.207278 2.425100 9.858121 29 C 9.047755 4.958019 10.988544 2.425083 8.621173 30 C 9.970240 5.223012 12.161126 2.803999 9.669418 31 C 11.190918 6.628980 13.430968 4.233473 10.738275 32 H 4.946819 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818870 6.134439 4.615527 3.868703 34 H 2.649753 4.587631 5.116978 6.016640 4.136121 35 H 6.394347 4.860309 5.746447 4.886340 6.514141 36 H 6.149231 5.780916 4.332973 6.391115 6.576132 37 H 7.005728 4.634504 5.942484 5.357874 7.589636 38 H 3.681413 5.662937 5.141186 5.599649 3.149105 39 H 4.699353 7.278292 3.375277 7.419476 4.306503 40 H 5.019333 8.504633 2.161953 9.976475 6.308736 41 H 5.786036 9.433602 2.144037 9.841826 5.563821 42 H 1.081225 6.933369 5.151054 8.175993 3.147224 43 H 7.604789 1.080540 9.817460 2.949981 8.465622 44 H 3.132855 8.480298 6.223482 8.477133 1.081300 45 H 9.022540 2.738776 11.351466 2.164044 9.449626 46 H 7.295143 4.034304 8.845750 2.145321 6.955634 47 H 10.738637 5.079315 13.199936 3.408909 10.783017 48 H 9.356992 5.899337 11.139332 3.408914 8.699852 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135812 8.077099 7.514724 8.391472 33 H 5.711241 4.899739 6.804190 6.136597 6.993262 34 H 7.054652 6.459491 8.268206 7.765150 8.588251 35 H 6.218223 4.678496 7.157651 5.863363 7.011508 36 H 7.681728 6.358340 8.739056 7.596717 8.708124 37 H 6.509749 5.556601 7.608116 6.806780 7.743839 38 H 6.931564 5.233682 7.778660 6.306026 7.511937 39 H 8.809203 7.014401 9.693009 8.088991 9.378343 40 H 11.146725 10.229908 12.381617 11.560005 12.577643 41 H 11.223118 9.490943 12.155842 10.570245 11.864579 42 H 9.169151 8.471496 10.276747 9.657545 10.504956 43 H 2.928296 4.320990 4.264207 5.322743 5.305433 44 H 9.610198 8.099990 10.308272 8.911075 9.992323 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308631 3.266092 0.000000 34 H 9.947892 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236408 4.734748 0.000000 36 H 9.986894 2.501908 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848698 4.879250 1.774771 38 H 8.676356 4.034271 2.581471 3.457316 3.469739 39 H 10.526385 4.294650 4.527795 4.586461 3.524159 40 H 13.934619 4.494935 6.149070 4.652553 6.469011 41 H 13.009059 5.783253 6.605272 6.127334 5.557050 42 H 11.772428 4.907615 3.594989 2.551402 6.828957 43 H 6.640986 5.149686 4.662028 5.370420 5.916745 44 H 10.962717 6.969927 4.761706 5.188189 7.111025 45 H 4.582913 6.844986 5.921243 7.079235 6.683515 46 H 4.601503 5.562983 4.407017 5.949215 3.821455 47 H 2.673087 8.957343 7.696099 9.110810 8.177088 48 H 2.675443 8.042477 6.624617 8.287338 6.081245 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128246 4.679206 2.436522 0.000000 40 H 4.977237 6.168502 6.063166 4.950504 0.000000 41 H 4.501198 6.270267 4.793163 2.503316 4.298257 42 H 6.415366 7.181847 4.510657 5.360608 4.650398 43 H 6.817139 5.595816 6.657952 8.339778 9.342865 44 H 7.260024 8.336292 3.674931 4.696778 7.128560 45 H 7.993386 6.720354 7.462424 9.316088 11.186730 46 H 5.525617 4.944570 4.318941 5.993794 9.470386 47 H 9.725526 8.521646 8.810705 10.751659 13.286370 48 H 7.841962 7.221273 6.389083 8.062063 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478928 7.598375 0.000000 44 H 5.837696 4.163681 9.288346 0.000000 45 H 11.662567 9.220963 2.269545 10.095505 0.000000 46 H 8.469990 7.912934 4.787385 7.344843 4.295206 47 H 13.207957 11.094197 4.716704 11.239954 2.456075 48 H 10.513077 10.057283 6.343993 8.869038 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381399383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2843 2657. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000232 -0.000000883 -0.000000632 2 9 0.000000097 -0.000000829 -0.000000259 3 9 -0.000000029 0.000000155 -0.000000180 4 8 -0.000000030 0.000000373 0.000000155 5 7 -0.000000261 -0.000000433 0.000001131 6 7 0.000000124 0.000000023 -0.000000530 7 7 0.000000046 0.000000079 0.000000864 8 7 -0.000000039 -0.000000704 0.000001598 9 7 -0.000000082 0.000001040 0.000000147 10 6 -0.000000066 -0.000000061 -0.000000036 11 6 0.000000018 -0.000000139 -0.000000584 12 6 0.000000006 -0.000000539 0.000000342 13 6 -0.000000051 0.000000018 -0.000000035 14 6 0.000000080 0.000000298 -0.000000877 15 6 0.000000004 -0.000000349 -0.000000381 16 6 0.000000081 -0.000000353 -0.000000263 17 6 0.000000029 0.000000466 0.000000133 18 6 0.000000065 -0.000000292 -0.000000287 19 6 0.000000108 -0.000000345 -0.000000160 20 6 -0.000000019 0.000000540 -0.000000041 21 6 -0.000000208 -0.000000433 0.000001036 22 6 0.000000079 -0.000000784 -0.000000466 23 6 -0.000000009 0.000000104 -0.000000096 24 6 0.000000089 0.000000017 -0.000000281 25 6 -0.000000405 0.000000158 0.000001585 26 6 0.000000144 -0.000000187 -0.000000315 27 6 0.000000018 0.000000518 -0.000000193 28 6 0.000000030 0.000000120 -0.000000368 29 6 0.000000126 0.000000760 0.000000057 30 6 0.000000041 0.000000566 -0.000000096 31 6 -0.000000342 0.000000733 0.000000183 32 1 0.000000139 -0.000000458 -0.000000657 33 1 0.000000034 -0.000000417 0.000000428 34 1 0.000000031 -0.000000800 0.000000237 35 1 0.000000059 0.000000619 -0.000000741 36 1 0.000000107 0.000000417 -0.000000894 37 1 0.000000157 0.000000200 -0.000001235 38 1 -0.000000111 0.000000482 0.000000518 39 1 -0.000000084 0.000000791 0.000000118 40 1 0.000000089 -0.000000664 -0.000000325 41 1 -0.000000092 0.000000884 0.000000039 42 1 0.000000006 -0.000001008 0.000000884 43 1 0.000000134 -0.000001027 -0.000000594 44 1 -0.000000235 0.000000260 0.000001759 45 1 0.000000094 -0.000000567 -0.000000471 46 1 -0.000000076 0.000000646 -0.000000097 47 1 -0.000000003 -0.000000102 -0.000000269 48 1 -0.000000126 0.000001108 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001759 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000049 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 90 DE= -2.73D-12 DEPred=-2.26D-11 R= 1.21D-01 Trust test= 1.21D-01 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00087 0.00248 0.00310 0.00362 0.00532 Eigenvalues --- 0.00626 0.00961 0.01313 0.01482 0.01522 Eigenvalues --- 0.01799 0.01929 0.02014 0.02053 0.02064 Eigenvalues --- 0.02126 0.02133 0.02163 0.02165 0.02176 Eigenvalues --- 0.02192 0.02201 0.02205 0.02231 0.02244 Eigenvalues --- 0.02254 0.02265 0.02279 0.02295 0.02462 Eigenvalues --- 0.02506 0.02567 0.02876 0.03131 0.03896 Eigenvalues --- 0.04895 0.04921 0.05496 0.05614 0.05670 Eigenvalues --- 0.05729 0.05833 0.06250 0.06439 0.06522 Eigenvalues --- 0.06932 0.08241 0.08301 0.09336 0.12506 Eigenvalues --- 0.14479 0.15054 0.15366 0.15975 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16044 0.16074 0.16216 0.16783 0.17722 Eigenvalues --- 0.17926 0.18825 0.19887 0.22014 0.22213 Eigenvalues --- 0.22734 0.23035 0.23283 0.24051 0.24133 Eigenvalues --- 0.24544 0.24632 0.24799 0.24972 0.25051 Eigenvalues --- 0.25184 0.25804 0.25848 0.26487 0.27292 Eigenvalues --- 0.27441 0.28349 0.29179 0.29896 0.31082 Eigenvalues --- 0.32393 0.32939 0.34053 0.34458 0.34484 Eigenvalues --- 0.34526 0.34579 0.34840 0.34947 0.35231 Eigenvalues --- 0.35395 0.35421 0.35479 0.35519 0.35582 Eigenvalues --- 0.35638 0.35692 0.35957 0.36008 0.36060 Eigenvalues --- 0.36488 0.41388 0.42131 0.42399 0.42624 Eigenvalues --- 0.43049 0.44451 0.45004 0.45583 0.46379 Eigenvalues --- 0.46647 0.47071 0.47444 0.47612 0.47674 Eigenvalues --- 0.48429 0.49385 0.50109 0.51544 0.52754 Eigenvalues --- 0.53226 0.54168 0.55770 0.56936 0.61240 Eigenvalues --- 0.63590 0.67159 1.26622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.97291987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56568 0.43432 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 0.00000 2.55861 R4 2.53061 0.00000 -0.00000 0.00000 -0.00000 2.53061 R5 2.65251 0.00000 -0.00000 0.00000 -0.00000 2.65251 R6 1.84633 0.00000 -0.00000 0.00000 -0.00000 1.84633 R7 2.55272 0.00000 -0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 -0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 0.00000 2.53874 R10 2.45141 0.00000 -0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 -0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 -0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 -0.00000 0.00000 2.92362 R18 2.90082 -0.00000 -0.00000 0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 -0.00000 0.00000 -0.00000 2.89330 R20 2.84450 0.00000 -0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 -0.00000 0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 -0.00000 0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R29 2.61745 -0.00000 -0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 -0.00000 0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 -0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 -0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 -0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 -0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 -0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 -0.00000 0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 -0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 -0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 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1.89204 A36 1.98156 -0.00000 -0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 -0.00000 0.00000 2.10983 A38 2.19150 -0.00000 -0.00000 0.00000 0.00000 2.19150 A39 2.08296 -0.00000 -0.00000 0.00000 -0.00000 2.08296 A40 2.04138 -0.00000 -0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 -0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 -0.00000 0.00000 2.05265 A44 2.09631 -0.00000 -0.00000 0.00000 -0.00000 2.09631 A45 1.99952 0.00000 -0.00000 0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 -0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 0.00000 0.00000 -0.00000 0.00000 2.11130 A50 2.12248 -0.00000 -0.00000 0.00000 0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 0.00000 2.06799 A52 2.12223 0.00000 -0.00000 0.00000 -0.00000 2.12223 A53 2.09297 0.00000 -0.00000 0.00000 -0.00000 2.09297 A54 1.92886 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0.00000 2.10899 A73 2.07121 0.00000 -0.00000 0.00000 -0.00000 2.07121 A74 2.10299 0.00000 -0.00000 0.00000 -0.00000 2.10299 A75 2.09232 0.00000 -0.00000 0.00000 0.00000 2.09232 A76 2.10075 -0.00000 -0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 -0.00000 0.00000 -0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 -0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 -0.00000 0.00000 2.08977 A82 2.09514 -0.00000 -0.00000 0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 -0.00000 0.00000 2.09827 A84 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00646 0.00000 -0.00000 0.00000 0.00000 0.00646 D2 3.12353 0.00000 0.00000 -0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00000 0.00000 -0.00456 D4 3.13224 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 0.00000 -0.00000 0.00000 -0.00000 -2.78680 D6 -0.70751 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0.00000 -0.00000 0.00000 -0.00000 0.00469 D25 3.14103 0.00000 -0.00000 0.00000 -0.00000 3.14103 D26 0.00813 -0.00000 0.00000 -0.00000 0.00000 0.00813 D27 -3.14027 0.00000 -0.00000 0.00000 -0.00000 -3.14027 D28 -0.00811 0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D30 -0.90413 -0.00000 -0.00000 0.00000 -0.00000 -0.90413 D31 1.26065 0.00000 -0.00000 0.00000 -0.00000 1.26065 D32 -2.97321 -0.00000 -0.00000 0.00000 -0.00000 -2.97321 D33 -2.97437 -0.00000 -0.00000 0.00000 -0.00000 -2.97437 D34 -0.80959 0.00000 -0.00000 0.00000 -0.00000 -0.80959 D35 1.23973 -0.00000 -0.00000 0.00000 -0.00000 1.23973 D36 1.19204 0.00000 -0.00000 0.00000 -0.00000 1.19204 D37 -2.92637 0.00000 -0.00000 0.00000 -0.00000 -2.92637 D38 -0.87704 -0.00000 -0.00000 0.00000 -0.00000 -0.87704 D39 1.16463 0.00000 0.00000 -0.00000 0.00000 1.16463 D40 -0.91978 0.00000 0.00000 -0.00000 0.00000 -0.91978 D41 -3.01955 0.00000 0.00000 -0.00000 0.00000 -3.01955 D42 -3.06798 0.00000 0.00000 -0.00000 0.00000 -3.06798 D43 1.13079 0.00000 0.00000 -0.00000 0.00000 1.13079 D44 -0.96897 0.00000 0.00000 -0.00000 0.00000 -0.96897 D45 -0.96338 0.00000 0.00000 -0.00000 0.00000 -0.96338 D46 -3.04780 -0.00000 0.00000 -0.00000 0.00000 -3.04780 D47 1.13562 0.00000 0.00000 -0.00000 0.00000 1.13562 D48 -3.08662 0.00000 0.00000 -0.00000 0.00000 -3.08662 D49 0.06278 -0.00000 0.00000 -0.00000 0.00000 0.06278 D50 1.13724 -0.00000 0.00000 -0.00000 0.00000 1.13724 D51 -1.99654 -0.00000 0.00000 -0.00000 0.00000 -1.99654 D52 -0.97493 0.00000 0.00000 -0.00000 0.00000 -0.97493 D53 2.17448 0.00000 0.00000 -0.00000 0.00000 2.17448 D54 1.12486 -0.00000 -0.00000 0.00000 -0.00000 1.12486 D55 -0.97669 -0.00000 -0.00000 0.00000 -0.00000 -0.97669 D56 -3.06751 -0.00000 -0.00000 0.00000 -0.00000 -3.06751 D57 -1.06891 0.00000 -0.00000 0.00000 -0.00000 -1.06891 D58 3.11272 0.00000 -0.00000 0.00000 -0.00000 3.11272 D59 1.02190 0.00000 -0.00000 0.00000 -0.00000 1.02190 D60 -3.11860 -0.00000 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-3.13966 -0.00000 -0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 -0.00000 0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 -0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 -0.00000 0.00000 0.00000 -0.00090 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 0.000013 0.000004 NO Predicted change in Energy=-9.513759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735711 2.573460 2 9 0 -3.567714 -1.080805 1.756220 3 9 0 -7.015165 -1.102653 -1.407335 4 8 0 -0.869542 0.254842 -1.276628 5 7 0 -2.101417 2.039941 0.701062 6 7 0 1.542118 -1.029967 0.243575 7 7 0 -1.792112 2.733227 -0.416283 8 7 0 -3.458193 3.759789 0.705550 9 7 0 8.625541 0.996959 -1.659497 10 6 0 -1.554068 -0.222826 -0.148142 11 6 0 -0.890934 -1.577606 0.259572 12 6 0 -1.412765 0.801642 1.002534 13 6 0 -3.035295 -0.462271 -0.472183 14 6 0 -0.803684 -2.531190 -0.935101 15 6 0 0.471257 -1.400487 0.875061 16 6 0 -3.968250 -0.876545 0.479094 17 6 0 -3.517114 -0.278008 -1.770392 18 6 0 2.642941 -0.980766 1.068927 19 6 0 -5.306171 -1.098202 0.197457 20 6 0 -4.851311 -0.488156 -2.104649 21 6 0 -3.097138 2.664155 1.352009 22 6 0 2.394492 -1.330952 2.373638 23 6 0 -5.726274 -0.895028 -1.109087 24 6 0 3.935804 -0.567074 0.504064 25 6 0 -2.635857 3.752550 -0.368678 26 6 0 5.120703 -0.612686 1.253616 27 6 0 3.993202 -0.111797 -0.821312 28 6 0 6.326432 -0.211307 0.702665 29 6 0 5.194627 0.291258 -1.382642 30 6 0 6.371503 0.245296 -0.622807 31 6 0 7.614129 0.659700 -1.195126 32 1 0 -1.539167 -2.019391 1.023181 33 1 0 -0.350885 1.020550 1.141933 34 1 0 -1.825746 0.413256 1.933567 35 1 0 -0.142108 -2.116919 -1.697054 36 1 0 -1.792070 -2.691352 -1.373494 37 1 0 -0.407289 -3.498343 -0.614853 38 1 0 -1.043318 1.214378 -1.337373 39 1 0 -2.808360 0.031750 -2.530126 40 1 0 -5.993343 -1.417637 0.971681 41 1 0 -5.213281 -0.341957 -3.116036 42 1 0 -3.514937 2.294110 2.278054 43 1 0 3.077211 -1.367808 3.210359 44 1 0 -2.648520 4.514073 -1.136228 45 1 0 5.108002 -0.972501 2.277385 46 1 0 3.076949 -0.079033 -1.400295 47 1 0 7.237928 -0.251437 1.289567 48 1 0 5.229522 0.643754 -2.408132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741262 4.679046 0.000000 4 O 4.623870 4.273435 6.295122 0.000000 5 N 5.083527 3.605889 6.202109 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126956 4.786332 7 N 5.943732 4.734909 6.555642 2.780957 1.350842 8 N 7.164149 4.954518 6.384331 4.786940 2.190603 9 N 9.356668 12.831978 15.783017 9.531732 11.033026 10 C 3.868395 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364775 2.391283 3.840160 12 C 3.680462 2.958961 6.389107 2.405963 1.448624 13 C 5.015973 2.373148 4.138111 2.419064 2.917139 14 C 3.915309 4.121490 6.391105 2.807659 5.025572 15 C 1.752095 4.146314 7.832276 3.027808 4.299473 16 C 5.225327 1.353957 3.590743 3.736922 3.469903 17 C 6.255215 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249369 9.971246 4.400670 5.636393 19 C 6.528649 2.335011 2.344363 4.866963 4.513536 20 C 7.397160 4.111588 2.355019 4.134266 4.671746 21 C 5.965239 3.795991 6.095389 4.204368 1.343442 22 C 1.713746 5.999306 10.143447 5.147145 5.862902 23 C 7.489788 3.592197 1.339141 4.993808 5.003026 24 C 3.981609 7.624604 11.129421 5.190160 6.579010 25 C 7.083934 5.361424 6.620434 4.022214 2.088780 26 C 4.709848 8.715523 12.433826 6.560318 7.713674 27 C 4.973598 8.046744 11.068394 4.897756 6.640178 28 C 6.084225 9.987998 13.536794 7.477762 8.723345 29 C 6.292201 9.408167 12.289126 6.065204 7.786653 30 C 6.770533 10.305646 13.477216 7.270510 8.761493 31 C 8.196129 11.695016 14.736593 8.493717 9.994620 32 H 2.772039 2.352295 6.060888 3.302977 4.110725 33 H 3.292268 3.891147 7.444420 2.589354 2.073134 34 H 3.408380 2.301765 6.355288 3.353323 2.059409 35 H 4.377551 4.973270 6.953531 2.516182 5.183565 36 H 4.786384 3.942319 5.459471 3.088770 5.175385 37 H 3.819867 4.631928 7.073286 3.839013 5.939216 38 H 5.213671 4.605513 6.405972 0.977034 2.440562 39 H 6.462996 4.493011 4.499415 2.319492 3.869519 40 H 6.929775 2.571504 2.608266 5.839984 5.212980 41 H 8.352814 5.195446 2.597134 4.754751 5.470592 42 H 5.868727 3.415428 6.113239 4.877755 2.132966 43 H 2.449010 6.808225 11.101778 6.192165 6.687863 44 H 8.019490 6.365048 7.119600 4.617957 3.129902 45 H 4.442810 8.692030 12.671436 7.061757 7.970904 46 H 4.898035 7.424195 10.143896 3.962519 5.976724 47 H 6.786612 10.847465 14.530950 8.518964 9.634319 48 H 7.114955 9.884699 12.409025 6.215314 8.084497 6 7 8 9 10 6 N 0.000000 7 N 5.070910 0.000000 8 N 6.939618 2.255696 0.000000 9 N 7.609533 10.634270 12.619164 0.000000 10 C 3.223552 2.977720 4.496188 10.363229 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558390 2.426513 3.608685 10.387114 1.547112 13 C 4.667687 3.429262 4.403600 11.811611 1.535048 14 C 3.024191 5.381472 7.022433 10.093704 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517532 4.309029 4.669800 12.910738 2.578574 17 C 5.497030 3.725155 4.736830 12.209910 2.547212 18 C 1.376750 5.972377 7.734904 6.866381 4.435157 19 C 6.848783 5.234991 5.222381 14.210227 3.868332 20 C 6.832543 4.752535 5.280439 13.565739 3.843193 21 C 6.033064 2.198800 1.322379 12.217606 3.600858 22 C 2.313936 6.467523 7.934235 7.778902 4.814399 23 C 7.394418 5.396466 5.486749 14.486447 4.333887 24 C 2.451910 6.674432 8.569337 5.396371 5.539186 25 C 6.379875 1.324081 1.352869 11.665272 4.125836 26 C 3.741735 7.859435 9.644500 4.833329 6.831507 27 C 2.825745 6.459726 8.534856 4.836368 5.589069 28 C 4.875513 8.708219 10.559758 3.510786 7.926303 29 C 4.210824 7.464019 9.553143 3.513664 6.879910 30 C 5.069505 8.536807 10.523266 2.592375 7.953561 31 C 6.464840 9.663513 11.654159 1.162900 9.269891 32 H 3.328823 4.972265 6.097743 10.936929 2.144730 33 H 2.931745 2.727349 4.165240 9.403445 2.158223 34 H 4.035031 3.302301 3.920739 11.067078 2.193609 35 H 2.790004 5.280797 7.162725 9.304263 2.824952 36 H 4.061025 5.508385 6.979656 11.054956 2.766180 37 H 3.260363 6.386676 7.983230 10.143522 3.501704 38 H 3.771069 1.927694 4.060083 9.676666 1.934086 39 H 5.267572 3.577579 4.978971 11.507550 2.704053 40 H 7.580474 6.066832 5.770922 15.048758 4.731673 41 H 7.575998 5.333837 5.874451 13.979527 4.713006 42 H 6.384543 3.228064 2.150396 12.828800 4.008291 43 H 3.357448 7.326755 8.676280 7.751876 5.834318 44 H 7.085315 2.103133 2.148642 11.821520 4.961084 45 H 4.105511 8.282502 9.911858 5.634793 7.129402 46 H 2.441781 5.708314 7.866335 5.657898 4.799467 47 H 5.843155 9.662285 11.438444 3.490120 8.908817 48 H 4.840439 7.591884 9.740692 3.495447 7.202473 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487820 17 C 3.564623 3.644591 1.396942 3.624534 4.915840 18 C 3.674173 4.430592 5.906457 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858861 5.824877 20 C 4.739307 4.810588 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429755 22 C 3.914605 4.574176 6.191599 4.755697 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543379 7.039906 5.328386 3.582639 25 C 5.643583 3.476210 4.234972 6.569861 6.144497 26 C 6.169196 6.689512 8.337945 6.600720 4.730886 27 C 5.212647 5.777998 7.045885 5.373688 4.116127 28 C 7.358904 7.810964 9.438495 7.674808 5.977202 29 C 6.574463 7.043237 8.314346 6.644263 5.501768 30 C 7.539533 7.971580 9.434575 7.699981 6.305959 31 C 8.913910 9.291646 10.732740 9.006052 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235992 3.112286 35 H 2.163328 4.173769 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743661 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154344 5.089974 3.427464 5.639892 6.465344 41 H 5.621765 5.719646 3.427543 5.384585 7.025903 42 H 5.094100 2.876376 3.923200 6.399904 5.613215 43 H 4.949478 5.453521 7.193320 5.796520 3.499383 44 H 6.491990 4.459096 5.035331 7.285575 6.982859 45 H 6.358062 6.877008 8.610096 6.906345 4.863033 46 H 4.554665 5.167854 6.194175 4.613978 3.703123 47 H 8.300482 8.719281 10.425322 8.649505 6.876043 48 H 7.036410 7.468437 8.560280 6.974931 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819229 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749316 4.310695 6.805446 4.513108 4.996266 22 C 6.654342 7.295804 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797609 1.470274 9.262300 9.166516 25 C 4.891064 4.357386 7.234411 5.566047 5.089737 26 C 9.125710 9.157976 2.511752 10.491468 10.523047 27 C 8.103123 7.571871 2.480184 9.406870 8.945055 28 C 10.318575 10.149673 3.780783 11.677296 11.528209 29 C 9.422745 8.738927 3.760231 10.709531 10.101963 30 C 10.458643 9.968729 4.274034 11.783288 11.343958 31 C 11.803159 11.185473 5.703488 13.113491 12.551176 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138074 4.493651 3.601888 5.471380 5.750680 34 H 2.892992 4.130120 4.760259 4.172762 5.125796 35 H 4.573130 3.844170 4.086318 5.594149 4.999560 36 H 3.385464 2.992914 5.344236 4.165923 3.840262 37 H 4.555325 4.623510 4.298513 5.515393 5.570462 38 H 4.028242 2.921367 4.919090 5.086810 4.241243 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673527 4.796426 7.078578 4.364079 5.360502 43 H 7.572296 8.335507 2.219037 8.912427 9.585644 44 H 5.780114 4.911279 7.940751 6.351335 5.550895 45 H 9.253183 9.552981 2.745353 10.620588 10.891498 46 H 7.335050 6.607438 2.664310 8.594662 7.969994 47 H 11.252824 11.181904 4.657736 12.619989 12.558919 48 H 9.759426 8.818163 4.628111 10.992012 10.148720 21 22 23 24 25 21 C 0.000000 22 C 6.867503 0.000000 23 C 5.063312 8.846821 0.000000 24 C 7.786021 2.540563 9.801305 0.000000 25 C 2.087619 7.659419 5.630175 7.912494 0.000000 26 C 8.847615 3.033576 11.104909 1.402817 9.047174 27 C 7.918469 3.774906 9.755228 1.402567 7.686513 28 C 9.873884 4.416549 12.207278 2.425100 9.858121 29 C 9.047780 4.958020 10.988548 2.425083 8.621203 30 C 9.970253 5.223013 12.161128 2.803999 9.669434 31 C 11.190933 6.628981 13.430970 4.233473 10.738294 32 H 4.946818 4.215609 4.831421 5.688060 6.037823 33 H 3.207409 3.818868 6.134439 4.615532 3.868704 34 H 2.649753 4.587628 5.116979 6.016642 4.136121 35 H 6.394347 4.860311 5.746446 4.886339 6.514142 36 H 6.149230 5.780916 4.332972 6.391114 6.576131 37 H 7.005727 4.634506 5.942484 5.357871 7.589636 38 H 3.681414 5.662936 5.141185 5.599654 3.149106 39 H 4.699353 7.278291 3.375277 7.419478 4.306503 40 H 5.019330 8.504632 2.161953 9.976476 6.308732 41 H 5.786035 9.433601 2.144037 9.841827 5.563819 42 H 1.081225 6.933366 5.151052 8.175999 3.147224 43 H 7.604787 1.080540 9.817459 2.949982 8.465621 44 H 3.132855 8.480298 6.223478 8.477142 1.081300 45 H 9.022522 2.738775 11.351464 2.164044 9.449609 46 H 7.295178 4.034306 8.845756 2.145321 6.955675 47 H 10.738629 5.079314 13.199935 3.408909 10.783011 48 H 9.357027 5.899338 11.139337 3.408914 8.699895 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810712 6.135811 8.077100 7.514723 8.391471 33 H 5.711236 4.899758 6.804189 6.136615 6.993270 34 H 7.054647 6.459504 8.268204 7.765163 8.588257 35 H 6.218227 4.678485 7.157654 5.863353 7.011504 36 H 7.681732 6.358332 8.739058 7.596708 8.708121 37 H 6.509754 5.556586 7.608118 6.806764 7.743832 38 H 6.931562 5.233698 7.778660 6.306041 7.511944 39 H 8.809202 7.014406 9.693009 8.088996 9.378345 40 H 11.146724 10.229912 12.381617 11.560009 12.577645 41 H 11.223118 9.490946 12.155842 10.570248 11.864581 42 H 9.169145 8.471517 10.276745 9.657567 10.504967 43 H 2.928295 4.320992 4.264207 5.322745 5.305434 44 H 9.610195 8.100019 10.308273 8.911107 9.992341 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308640 3.266093 0.000000 34 H 9.947899 2.613179 1.780647 0.000000 35 H 8.253530 3.059570 4.236408 4.734748 0.000000 36 H 9.986889 2.501908 4.709841 4.536120 1.776806 37 H 9.053684 2.480242 4.848698 4.879249 1.774771 38 H 8.676365 4.034271 2.581471 3.457317 3.469739 39 H 10.526387 4.294650 4.527795 4.586462 3.524158 40 H 13.934621 4.494935 6.149071 4.652554 6.469010 41 H 13.009061 5.783253 6.605272 6.127335 5.557049 42 H 11.772442 4.907613 3.594990 2.551401 6.828956 43 H 6.640987 5.149685 4.662026 5.370417 5.916747 44 H 10.962738 6.969926 4.761706 5.188189 7.111026 45 H 4.582913 6.844988 5.921229 7.079222 6.683526 46 H 4.601502 5.562981 4.407046 5.949236 3.821436 47 H 2.673087 8.957345 7.696092 9.110803 8.177093 48 H 2.675442 8.042475 6.624642 8.287357 6.081230 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679206 2.436522 0.000000 40 H 4.977237 6.168502 6.063165 4.950504 0.000000 41 H 4.501198 6.270266 4.793162 2.503316 4.298257 42 H 6.415365 7.181845 4.510657 5.360608 4.650395 43 H 6.817139 5.595818 6.657951 8.339777 9.342864 44 H 7.260024 8.336292 3.674932 4.696778 7.128555 45 H 7.993395 6.720369 7.462416 9.316086 11.186727 46 H 5.525602 4.944545 4.318967 5.993801 9.470392 47 H 9.725531 8.521653 8.810702 10.751658 13.286369 48 H 7.841949 7.221251 6.389105 8.062070 11.900637 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598372 0.000000 44 H 5.837694 4.163680 9.288345 0.000000 45 H 11.662566 9.220945 2.269541 10.095488 0.000000 46 H 8.469995 7.912966 4.787387 7.344886 4.295206 47 H 13.207957 11.094188 4.716703 11.239947 2.456075 48 H 10.513081 10.057314 6.343995 8.869084 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380281579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2975. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2793 2541. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2975. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000099 -0.000000924 -0.000000668 2 9 0.000000107 -0.000000823 -0.000000260 3 9 0.000000022 0.000000166 -0.000000158 4 8 -0.000000079 0.000000461 0.000000125 5 7 -0.000000088 -0.000000312 0.000000743 6 7 0.000000029 -0.000000055 -0.000000336 7 7 -0.000000203 0.000000053 0.000001148 8 7 -0.000000270 -0.000000310 0.000001513 9 7 -0.000000084 0.000001045 0.000000146 10 6 0.000000058 -0.000000022 0.000000060 11 6 0.000000114 -0.000000133 -0.000000485 12 6 -0.000000019 -0.000000386 0.000000369 13 6 0.000000024 0.000000029 -0.000000102 14 6 0.000000124 0.000000296 -0.000000894 15 6 0.000000129 -0.000000279 -0.000000507 16 6 0.000000026 -0.000000415 -0.000000101 17 6 -0.000000071 0.000000478 -0.000000004 18 6 0.000000045 -0.000000239 -0.000000490 19 6 0.000000031 -0.000000338 -0.000000231 20 6 -0.000000075 0.000000509 0.000000029 21 6 0.000000003 -0.000000794 0.000001159 22 6 0.000000175 -0.000000753 -0.000000504 23 6 0.000000041 0.000000135 -0.000000192 24 6 0.000000036 0.000000008 -0.000000299 25 6 -0.000000075 -0.000000113 0.000001452 26 6 0.000000045 -0.000000219 -0.000000335 27 6 -0.000000058 0.000000491 -0.000000095 28 6 0.000000031 0.000000044 -0.000000193 29 6 -0.000000077 0.000000769 -0.000000003 30 6 -0.000000020 0.000000557 -0.000000078 31 6 -0.000000068 0.000000821 0.000000061 32 1 0.000000115 -0.000000468 -0.000000664 33 1 -0.000000065 -0.000000450 0.000000424 34 1 0.000000030 -0.000000818 0.000000239 35 1 0.000000038 0.000000607 -0.000000722 36 1 0.000000083 0.000000414 -0.000000906 37 1 0.000000145 0.000000208 -0.000001241 38 1 -0.000000075 0.000000417 0.000000506 39 1 -0.000000076 0.000000779 0.000000147 40 1 0.000000094 -0.000000664 -0.000000312 41 1 -0.000000070 0.000000879 0.000000080 42 1 -0.000000100 -0.000001022 0.000001031 43 1 0.000000178 -0.000001028 -0.000000537 44 1 -0.000000274 0.000000297 0.000001766 45 1 0.000000106 -0.000000604 -0.000000476 46 1 -0.000000027 0.000000676 -0.000000063 47 1 0.000000054 -0.000000126 -0.000000271 48 1 -0.000000107 0.000001158 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001766 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000025 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 91 DE= 1.09D-11 DEPred=-9.51D-12 R=-1.15D+00 Trust test=-1.15D+00 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00101 0.00275 0.00298 0.00371 0.00531 Eigenvalues --- 0.00576 0.00959 0.01290 0.01481 0.01512 Eigenvalues --- 0.01801 0.01926 0.02007 0.02051 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02165 0.02176 Eigenvalues --- 0.02191 0.02202 0.02206 0.02230 0.02243 Eigenvalues --- 0.02250 0.02264 0.02274 0.02291 0.02464 Eigenvalues --- 0.02506 0.02566 0.02872 0.03135 0.03890 Eigenvalues --- 0.04876 0.04920 0.05486 0.05609 0.05658 Eigenvalues --- 0.05710 0.05835 0.06263 0.06413 0.06520 Eigenvalues --- 0.06929 0.08224 0.08293 0.09332 0.12465 Eigenvalues --- 0.14443 0.15001 0.15388 0.15969 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16010 Eigenvalues --- 0.16046 0.16073 0.16201 0.16757 0.17719 Eigenvalues --- 0.17929 0.18833 0.20043 0.22014 0.22208 Eigenvalues --- 0.22726 0.23042 0.23248 0.24016 0.24123 Eigenvalues --- 0.24527 0.24631 0.24784 0.24967 0.25051 Eigenvalues --- 0.25206 0.25801 0.25845 0.26476 0.27239 Eigenvalues --- 0.27405 0.28340 0.29186 0.29887 0.31055 Eigenvalues --- 0.32369 0.32952 0.34084 0.34446 0.34483 Eigenvalues --- 0.34503 0.34586 0.34843 0.34912 0.35230 Eigenvalues --- 0.35396 0.35421 0.35478 0.35519 0.35573 Eigenvalues --- 0.35621 0.35688 0.35956 0.36014 0.36070 Eigenvalues --- 0.36528 0.41358 0.42171 0.42357 0.42582 Eigenvalues --- 0.43044 0.44495 0.44912 0.45561 0.46380 Eigenvalues --- 0.46643 0.46881 0.47393 0.47595 0.47655 Eigenvalues --- 0.48407 0.49391 0.50091 0.51623 0.52514 Eigenvalues --- 0.53221 0.54038 0.55657 0.56935 0.61171 Eigenvalues --- 0.63538 0.67294 1.26496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-9.61124149D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60946 0.39054 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 3.31098 -0.00000 -0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 0.00000 3.23851 R3 2.55861 0.00000 -0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 0.00000 1.84633 R7 2.55272 -0.00000 -0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 -0.00000 0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 -0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 -0.00000 0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 -0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 -0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 0.00000 2.89330 R20 2.84450 -0.00000 -0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 -0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R28 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 -0.00000 0.00000 0.00000 2.59562 R33 2.77842 -0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 -0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 -0.00000 0.00000 2.04725 R36 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 -0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 -0.00000 0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 -0.00000 0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 -0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 -0.00000 0.00000 2.61914 R46 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 -0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 -0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 -0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 -0.00000 0.00000 -0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 -0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 -0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 -0.00000 0.00000 -0.00000 1.91853 A19 1.90357 0.00000 -0.00000 0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 0.00000 1.94748 A22 1.89352 0.00000 -0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 -0.00000 0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 -0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 -0.00000 0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 0.00000 2.02876 A30 1.92098 -0.00000 -0.00000 0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 -0.00000 0.00000 1.89727 A35 1.89204 0.00000 -0.00000 0.00000 0.00000 1.89204 A36 1.98156 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.208326D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735711 2.573461 2 9 0 -3.567714 -1.080804 1.756220 3 9 0 -7.015165 -1.102654 -1.407335 4 8 0 -0.869542 0.254840 -1.276628 5 7 0 -2.101416 2.039941 0.701060 6 7 0 1.542117 -1.029968 0.243576 7 7 0 -1.792110 2.733226 -0.416285 8 7 0 -3.458191 3.759790 0.705546 9 7 0 8.625539 0.996963 -1.659496 10 6 0 -1.554068 -0.222827 -0.148141 11 6 0 -0.890934 -1.577607 0.259573 12 6 0 -1.412765 0.801642 1.002533 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803684 -2.531191 -0.935099 15 6 0 0.471257 -1.400488 0.875062 16 6 0 -3.968250 -0.876545 0.479095 17 6 0 -3.517114 -0.278009 -1.770392 18 6 0 2.642941 -0.980767 1.068928 19 6 0 -5.306171 -1.098202 0.197457 20 6 0 -4.851311 -0.488158 -2.104648 21 6 0 -3.097137 2.664157 1.352007 22 6 0 2.394492 -1.330952 2.373639 23 6 0 -5.726274 -0.895028 -1.109086 24 6 0 3.935804 -0.567073 0.504064 25 6 0 -2.635854 3.752550 -0.368682 26 6 0 5.120704 -0.612693 1.253613 27 6 0 3.993199 -0.111788 -0.821309 28 6 0 6.326432 -0.211313 0.702662 29 6 0 5.194624 0.291267 -1.382639 30 6 0 6.371502 0.245298 -0.622807 31 6 0 7.614128 0.659704 -1.195125 32 1 0 -1.539168 -2.019391 1.023183 33 1 0 -0.350885 1.020550 1.141933 34 1 0 -1.825746 0.413257 1.933567 35 1 0 -0.142108 -2.116922 -1.697052 36 1 0 -1.792071 -2.691353 -1.373492 37 1 0 -0.407290 -3.498345 -0.614850 38 1 0 -1.043317 1.214376 -1.337374 39 1 0 -2.808360 0.031748 -2.530126 40 1 0 -5.993343 -1.417635 0.971682 41 1 0 -5.213281 -0.341959 -3.116036 42 1 0 -3.514936 2.294113 2.278051 43 1 0 3.077212 -1.367807 3.210360 44 1 0 -2.648516 4.514072 -1.136233 45 1 0 5.108004 -0.972516 2.277380 46 1 0 3.076946 -0.079019 -1.400290 47 1 0 7.237930 -0.251449 1.289562 48 1 0 5.229518 0.643770 -2.408127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741262 4.679046 0.000000 4 O 4.623870 4.273435 6.295122 0.000000 5 N 5.083528 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126955 4.786331 7 N 5.943733 4.734910 6.555643 2.780957 1.350842 8 N 7.164150 4.954520 6.384332 4.786940 2.190603 9 N 9.356668 12.831978 15.783016 9.531731 11.033023 10 C 3.868395 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680463 2.958961 6.389107 2.405964 1.448624 13 C 5.015973 2.373148 4.138111 2.419064 2.917139 14 C 3.915308 4.121490 6.391105 2.807659 5.025572 15 C 1.752095 4.146314 7.832276 3.027808 4.299473 16 C 5.225328 1.353957 3.590743 3.736922 3.469903 17 C 6.255216 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249369 9.971246 4.400669 5.636393 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397160 4.111588 2.355019 4.134266 4.671746 21 C 5.965241 3.795993 6.095389 4.204368 1.343442 22 C 1.713746 5.999307 10.143447 5.147145 5.862902 23 C 7.489789 3.592197 1.339141 4.993808 5.003027 24 C 3.981609 7.624604 11.129421 5.190159 6.579008 25 C 7.083935 5.361425 6.620435 4.022214 2.088780 26 C 4.709848 8.715524 12.433826 6.560319 7.713676 27 C 4.973598 8.046742 11.068393 4.897753 6.640172 28 C 6.084225 9.987999 13.536794 7.477762 8.723346 29 C 6.292201 9.408166 12.289124 6.065202 7.786646 30 C 6.770533 10.305646 13.477215 7.270508 8.761490 31 C 8.196128 11.695016 14.736592 8.493716 9.994617 32 H 2.772039 2.352295 6.060889 3.302977 4.110726 33 H 3.292269 3.891147 7.444420 2.589354 2.073134 34 H 3.408382 2.301765 6.355287 3.353323 2.059409 35 H 4.377551 4.973269 6.953531 2.516182 5.183565 36 H 4.786384 3.942319 5.459471 3.088770 5.175385 37 H 3.819866 4.631928 7.073286 3.839013 5.939216 38 H 5.213671 4.605513 6.405973 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319491 3.869518 40 H 6.929775 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754751 5.470592 42 H 5.868729 3.415429 6.113239 4.877755 2.132966 43 H 2.449010 6.808225 11.101778 6.192165 6.687863 44 H 8.019490 6.365049 7.119602 4.617956 3.129902 45 H 4.442810 8.692032 12.671436 7.061759 7.970911 46 H 4.898034 7.424193 10.143894 3.962514 5.976713 47 H 6.786612 10.847467 14.530950 8.518964 9.634323 48 H 7.114955 9.884697 12.409023 6.215310 8.084487 6 7 8 9 10 6 N 0.000000 7 N 5.070909 0.000000 8 N 6.939616 2.255696 0.000000 9 N 7.609533 10.634265 12.619158 0.000000 10 C 3.223551 2.977720 4.496188 10.363227 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558390 2.426513 3.608685 10.387112 1.547111 13 C 4.667686 3.429263 4.403600 11.811610 1.535048 14 C 3.024191 5.381472 7.022433 10.093705 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556515 16 C 5.517531 4.309029 4.669801 12.910737 2.578574 17 C 5.497029 3.725155 4.736831 12.209909 2.547212 18 C 1.376750 5.972376 7.734904 6.866381 4.435157 19 C 6.848783 5.234992 5.222382 14.210226 3.868332 20 C 6.832543 4.752536 5.280439 13.565738 3.843193 21 C 6.033063 2.198800 1.322379 12.217603 3.600858 22 C 2.313936 6.467523 7.934235 7.778902 4.814400 23 C 7.394418 5.396466 5.486750 14.486446 4.333887 24 C 2.451910 6.674430 8.569335 5.396371 5.539185 25 C 6.379873 1.324081 1.352869 11.665266 4.125836 26 C 3.741735 7.859437 9.644503 4.833329 6.831508 27 C 2.825745 6.459718 8.534847 4.836368 5.589066 28 C 4.875513 8.708220 10.559759 3.510786 7.926303 29 C 4.210825 7.464011 9.553134 3.513664 6.879907 30 C 5.069505 8.536803 10.523262 2.592375 7.953560 31 C 6.464841 9.663509 11.654155 1.162900 9.269890 32 H 3.328823 4.972265 6.097744 10.936929 2.144730 33 H 2.931744 2.727349 4.165239 9.403443 2.158223 34 H 4.035031 3.302301 3.920739 11.067076 2.193609 35 H 2.790004 5.280796 7.162725 9.304264 2.824952 36 H 4.061025 5.508385 6.979657 11.054957 2.766180 37 H 3.260363 6.386676 7.983230 10.143524 3.501704 38 H 3.771067 1.927693 4.060082 9.676663 1.934087 39 H 5.267571 3.577579 4.978971 11.507548 2.704053 40 H 7.580474 6.066833 5.770924 15.048757 4.731673 41 H 7.575998 5.333838 5.874451 13.979526 4.713006 42 H 6.384543 3.228064 2.150396 12.828796 4.008291 43 H 3.357448 7.326754 8.676280 7.751875 5.834318 44 H 7.085313 2.103133 2.148642 11.821514 4.961084 45 H 4.105510 8.282508 9.911866 5.634793 7.129404 46 H 2.441782 5.708301 7.866321 5.657898 4.799463 47 H 5.843155 9.662289 11.438449 3.490120 8.908818 48 H 4.840439 7.591872 9.740679 3.495447 7.202470 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487820 17 C 3.564623 3.644591 1.396942 3.624534 4.915840 18 C 3.674173 4.430591 5.906457 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858860 5.824877 20 C 4.739307 4.810588 2.442033 4.682426 6.167719 21 C 4.904416 2.535390 3.620228 6.122288 5.429755 22 C 3.914605 4.574177 6.191599 4.755697 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543378 7.039905 5.328386 3.582639 25 C 5.643583 3.476210 4.234972 6.569861 6.144496 26 C 6.169195 6.689515 8.337945 6.600718 4.730886 27 C 5.212647 5.777993 7.045883 5.373691 4.116127 28 C 7.358904 7.810965 9.438495 7.674807 5.977202 29 C 6.574464 7.043232 8.314345 6.644266 5.501768 30 C 7.539533 7.971579 9.434574 7.699982 6.305959 31 C 8.913910 9.291644 10.732739 9.006053 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831465 4.235992 3.112286 35 H 2.163328 4.173769 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154344 5.089974 3.427464 5.639891 6.465344 41 H 5.621765 5.719646 3.427543 5.384585 7.025903 42 H 5.094100 2.876376 3.923201 6.399905 5.613215 43 H 4.949479 5.453522 7.193321 5.796520 3.499383 44 H 6.491989 4.459096 5.035331 7.285575 6.982858 45 H 6.358061 6.877013 8.610097 6.906341 4.863032 46 H 4.554666 5.167846 6.194171 4.613983 3.703124 47 H 8.300482 8.719284 10.425322 8.649503 6.876043 48 H 7.036411 7.468430 8.560277 6.974936 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819229 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749317 4.310695 6.805446 4.513109 4.996266 22 C 6.654342 7.295805 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797608 1.470274 9.262300 9.166515 25 C 4.891065 4.357387 7.234410 5.566049 5.089738 26 C 9.125710 9.157976 2.511752 10.491468 10.523047 27 C 8.103122 7.571869 2.480184 9.406869 8.945054 28 C 10.318575 10.149673 3.780783 11.677297 11.528208 29 C 9.422744 8.738925 3.760231 10.709529 10.101961 30 C 10.458642 9.968728 4.274034 11.783288 11.343957 31 C 11.803158 11.185472 5.703488 13.113490 12.551175 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138074 4.493651 3.601887 5.471380 5.750680 34 H 2.892992 4.130119 4.760259 4.172762 5.125795 35 H 4.573130 3.844170 4.086318 5.594149 4.999560 36 H 3.385463 2.992914 5.344236 4.165922 3.840262 37 H 4.555325 4.623510 4.298513 5.515393 5.570462 38 H 4.028242 2.921368 4.919089 5.086810 4.241244 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673528 4.796426 7.078578 4.364080 5.360502 43 H 7.572297 8.335507 2.219037 8.912428 9.585644 44 H 5.780115 4.911280 7.940750 6.351337 5.550895 45 H 9.253185 9.552982 2.745353 10.620589 10.891499 46 H 7.335047 6.607435 2.664310 8.594660 7.969992 47 H 11.252825 11.181905 4.657736 12.619990 12.558919 48 H 9.759423 8.818161 4.628111 10.992010 10.148718 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063313 8.846821 0.000000 24 C 7.786020 2.540563 9.801304 0.000000 25 C 2.087619 7.659419 5.630176 7.912492 0.000000 26 C 8.847618 3.033576 11.104909 1.402817 9.047176 27 C 7.918462 3.774906 9.755227 1.402567 7.686503 28 C 9.873886 4.416549 12.207278 2.425100 9.858122 29 C 9.047772 4.958019 10.988546 2.425083 8.621193 30 C 9.970250 5.223012 12.161127 2.803999 9.669430 31 C 11.190929 6.628980 13.430969 4.233473 10.738289 32 H 4.946818 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818868 6.134439 4.615531 3.868703 34 H 2.649753 4.587629 5.116979 6.016642 4.136121 35 H 6.394347 4.860310 5.746446 4.886339 6.514141 36 H 6.149230 5.780916 4.332972 6.391114 6.576131 37 H 7.005728 4.634505 5.942484 5.357872 7.589636 38 H 3.681414 5.662935 5.141185 5.599652 3.149106 39 H 4.699353 7.278291 3.375277 7.419477 4.306503 40 H 5.019331 8.504633 2.161953 9.976476 6.308734 41 H 5.786035 9.433601 2.144037 9.841826 5.563819 42 H 1.081225 6.933367 5.151052 8.175998 3.147224 43 H 7.604787 1.080540 9.817459 2.949981 8.465620 44 H 3.132855 8.480297 6.223480 8.477139 1.081300 45 H 9.022530 2.738775 11.351465 2.164044 9.449616 46 H 7.295166 4.034305 8.845754 2.145321 6.955661 47 H 10.738634 5.079315 13.199935 3.408909 10.783014 48 H 9.357016 5.899337 11.139335 3.408914 8.699881 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721030 2.453248 2.454568 1.429475 32 H 6.810711 6.135812 8.077100 7.514724 8.391472 33 H 5.711239 4.899753 6.804191 6.136610 6.993269 34 H 7.054650 6.459500 8.268206 7.765159 8.588256 35 H 6.218225 4.678489 7.157653 5.863356 7.011505 36 H 7.681730 6.358335 8.739057 7.596711 8.708122 37 H 6.509752 5.556591 7.608116 6.806769 7.743833 38 H 6.931562 5.233692 7.778660 6.306036 7.511942 39 H 8.809202 7.014404 9.693009 8.088994 9.378344 40 H 11.146724 10.229911 12.381617 11.560008 12.577644 41 H 11.223118 9.490944 12.155842 10.570247 11.864580 42 H 9.169149 8.471511 10.276748 9.657561 10.504965 43 H 2.928296 4.320992 4.264207 5.322744 5.305433 44 H 9.610197 8.100009 10.308274 8.911097 9.992336 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308639 3.266092 0.000000 34 H 9.947898 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236408 4.734748 0.000000 36 H 9.986890 2.501908 4.709841 4.536120 1.776806 37 H 9.053686 2.480242 4.848698 4.879250 1.774771 38 H 8.676362 4.034271 2.581471 3.457317 3.469739 39 H 10.526386 4.294650 4.527795 4.586462 3.524158 40 H 13.934621 4.494935 6.149070 4.652554 6.469010 41 H 13.009060 5.783253 6.605272 6.127335 5.557049 42 H 11.772439 4.907614 3.594989 2.551402 6.828957 43 H 6.640987 5.149686 4.662026 5.370418 5.916746 44 H 10.962732 6.969926 4.761706 5.188189 7.111026 45 H 4.582913 6.844987 5.921235 7.079228 6.683521 46 H 4.601502 5.562982 4.407037 5.949229 3.821443 47 H 2.673087 8.957344 7.696095 9.110807 8.177091 48 H 2.675442 8.042476 6.624635 8.287351 6.081235 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679206 2.436522 0.000000 40 H 4.977236 6.168502 6.063165 4.950504 0.000000 41 H 4.501198 6.270266 4.793163 2.503316 4.298257 42 H 6.415365 7.181846 4.510657 5.360607 4.650395 43 H 6.817139 5.595818 6.657951 8.339777 9.342865 44 H 7.260024 8.336292 3.674931 4.696778 7.128557 45 H 7.993392 6.720363 7.462419 9.316087 11.186728 46 H 5.525607 4.944553 4.318958 5.993798 9.470390 47 H 9.725529 8.521649 8.810703 10.751658 13.286370 48 H 7.841953 7.221258 6.389097 8.062067 11.900635 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598373 0.000000 44 H 5.837695 4.163681 9.288344 0.000000 45 H 11.662566 9.220953 2.269543 10.095495 0.000000 46 H 8.469993 7.912955 4.787386 7.344871 4.295206 47 H 13.207957 11.094193 4.716703 11.239951 2.456075 48 H 10.513079 10.057305 6.343994 8.869069 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380722913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3542. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3433 498. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3542. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000046 -0.000000937 -0.000000663 2 9 0.000000119 -0.000000834 -0.000000234 3 9 0.000000073 0.000000169 -0.000000145 4 8 -0.000000102 0.000000513 0.000000145 5 7 0.000000066 -0.000000218 0.000000480 6 7 -0.000000074 -0.000000083 -0.000000250 7 7 -0.000000371 0.000000043 0.000001379 8 7 -0.000000420 -0.000000091 0.000001491 9 7 -0.000000060 0.000001052 0.000000135 10 6 0.000000107 0.000000012 0.000000056 11 6 0.000000163 -0.000000157 -0.000000430 12 6 -0.000000037 -0.000000322 0.000000407 13 6 0.000000073 0.000000033 -0.000000112 14 6 0.000000130 0.000000292 -0.000000889 15 6 0.000000193 -0.000000248 -0.000000592 16 6 -0.000000007 -0.000000418 -0.000000087 17 6 -0.000000120 0.000000481 -0.000000066 18 6 0.000000050 -0.000000222 -0.000000579 19 6 -0.000000003 -0.000000344 -0.000000267 20 6 -0.000000079 0.000000503 0.000000063 21 6 0.000000083 -0.000001009 0.000001229 22 6 0.000000192 -0.000000748 -0.000000498 23 6 0.000000029 0.000000141 -0.000000220 24 6 0.000000019 0.000000018 -0.000000324 25 6 0.000000122 -0.000000260 0.000001327 26 6 0.000000096 -0.000000192 -0.000000339 27 6 -0.000000005 0.000000500 -0.000000136 28 6 0.000000063 0.000000114 -0.000000346 29 6 0.000000036 0.000000745 0.000000074 30 6 0.000000035 0.000000574 -0.000000113 31 6 -0.000000324 0.000000734 0.000000181 32 1 0.000000112 -0.000000462 -0.000000678 33 1 -0.000000110 -0.000000472 0.000000419 34 1 0.000000034 -0.000000822 0.000000238 35 1 0.000000033 0.000000603 -0.000000723 36 1 0.000000080 0.000000409 -0.000000910 37 1 0.000000141 0.000000215 -0.000001248 38 1 -0.000000079 0.000000359 0.000000511 39 1 -0.000000079 0.000000778 0.000000160 40 1 0.000000099 -0.000000665 -0.000000306 41 1 -0.000000059 0.000000879 0.000000095 42 1 -0.000000137 -0.000001022 0.000001085 43 1 0.000000202 -0.000001035 -0.000000498 44 1 -0.000000304 0.000000325 0.000001781 45 1 0.000000099 -0.000000588 -0.000000445 46 1 -0.000000013 0.000000652 -0.000000056 47 1 0.000000009 -0.000000112 -0.000000264 48 1 -0.000000120 0.000001119 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001781 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000049 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 92 DE= 1.96D-11 DEPred=-2.21D-12 R=-8.85D+00 Trust test=-8.85D+00 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00089 0.00254 0.00308 0.00366 0.00533 Eigenvalues --- 0.00622 0.00959 0.01307 0.01482 0.01517 Eigenvalues --- 0.01800 0.01928 0.02011 0.02053 0.02064 Eigenvalues --- 0.02126 0.02134 0.02163 0.02165 0.02176 Eigenvalues --- 0.02192 0.02201 0.02205 0.02230 0.02244 Eigenvalues --- 0.02253 0.02265 0.02278 0.02293 0.02462 Eigenvalues --- 0.02506 0.02567 0.02875 0.03130 0.03889 Eigenvalues --- 0.04872 0.04918 0.05491 0.05613 0.05663 Eigenvalues --- 0.05721 0.05833 0.06266 0.06430 0.06520 Eigenvalues --- 0.06940 0.08212 0.08300 0.09334 0.12522 Eigenvalues --- 0.14506 0.15089 0.15393 0.15975 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16010 Eigenvalues --- 0.16046 0.16076 0.16211 0.16771 0.17710 Eigenvalues --- 0.17922 0.18834 0.19938 0.22013 0.22221 Eigenvalues --- 0.22725 0.23059 0.23264 0.24033 0.24132 Eigenvalues --- 0.24527 0.24632 0.24782 0.24969 0.25042 Eigenvalues --- 0.25200 0.25806 0.25849 0.26466 0.27267 Eigenvalues --- 0.27458 0.28346 0.29180 0.29884 0.31101 Eigenvalues --- 0.32324 0.32972 0.34129 0.34455 0.34483 Eigenvalues --- 0.34516 0.34567 0.34843 0.34944 0.35232 Eigenvalues --- 0.35394 0.35422 0.35483 0.35520 0.35575 Eigenvalues --- 0.35619 0.35681 0.35959 0.36021 0.36106 Eigenvalues --- 0.36505 0.41367 0.42143 0.42372 0.42737 Eigenvalues --- 0.43052 0.44433 0.44981 0.45581 0.46361 Eigenvalues --- 0.46646 0.47047 0.47425 0.47610 0.47690 Eigenvalues --- 0.48427 0.49398 0.50083 0.51719 0.52396 Eigenvalues --- 0.53229 0.53986 0.55632 0.56938 0.61297 Eigenvalues --- 0.63756 0.67245 1.26515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.64185125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.90039660D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 -0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05024 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 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-3.04780 D47 1.13562 0.00000 0.00000 0.00000 0.00000 1.13562 D48 -3.08662 -0.00000 0.00000 0.00000 0.00000 -3.08662 D49 0.06278 -0.00000 0.00000 0.00000 0.00000 0.06279 D50 1.13724 -0.00000 0.00000 0.00000 0.00000 1.13724 D51 -1.99654 -0.00000 0.00000 0.00000 0.00000 -1.99654 D52 -0.97493 -0.00000 0.00000 0.00000 0.00000 -0.97493 D53 2.17448 -0.00000 0.00000 0.00000 0.00000 2.17448 D54 1.12486 -0.00000 0.00000 -0.00000 -0.00000 1.12485 D55 -0.97669 -0.00000 0.00000 -0.00000 -0.00000 -0.97670 D56 -3.06751 -0.00000 0.00000 -0.00000 -0.00000 -3.06751 D57 -1.06891 0.00000 0.00000 -0.00000 -0.00000 -1.06892 D58 3.11272 0.00000 0.00000 -0.00000 -0.00000 3.11272 D59 1.02190 0.00000 0.00000 -0.00000 -0.00000 1.02190 D60 -3.11860 -0.00000 0.00000 -0.00000 -0.00000 -3.11860 D61 1.06304 -0.00000 0.00000 -0.00000 -0.00000 1.06303 D62 -1.02778 -0.00000 0.00000 -0.00000 -0.00000 -1.02779 D63 1.93911 -0.00000 0.00000 -0.00002 -0.00002 1.93910 D64 -1.23012 -0.00000 0.00000 -0.00001 -0.00001 -1.23013 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3.13193 0.00000 0.00000 -0.00000 -0.00000 3.13193 D84 -0.00892 -0.00000 0.00000 0.00000 0.00000 -0.00892 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13419 -0.00000 0.00000 -0.00001 -0.00001 -3.13420 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D89 -3.03678 -0.00000 0.00000 -0.00005 -0.00005 -3.03683 D90 0.10563 -0.00000 0.00000 -0.00005 -0.00005 0.10558 D91 0.11069 -0.00000 0.00000 -0.00006 -0.00006 0.11063 D92 -3.03008 -0.00000 0.00000 -0.00006 -0.00006 -3.03014 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D97 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D102 0.01445 -0.00000 0.00000 -0.00001 -0.00001 0.01444 D103 0.00506 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00001 -0.00001 -3.12797 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13658 D106 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13934 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 0.00001 0.00001 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00690 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13657 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-7.672654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735694 2.573460 2 9 0 -3.567720 -1.080816 1.756211 3 9 0 -7.015155 -1.102655 -1.407361 4 8 0 -0.869538 0.254863 -1.276614 5 7 0 -2.101429 2.039939 0.701087 6 7 0 1.542121 -1.029966 0.243572 7 7 0 -1.792127 2.733236 -0.416252 8 7 0 -3.458221 3.759776 0.705581 9 7 0 8.625552 0.996916 -1.659517 10 6 0 -1.554068 -0.222817 -0.148135 11 6 0 -0.890931 -1.577599 0.259570 12 6 0 -1.412773 0.801641 1.002550 13 6 0 -3.035293 -0.462265 -0.472185 14 6 0 -0.803679 -2.531174 -0.935110 15 6 0 0.471259 -1.400481 0.875059 16 6 0 -3.968251 -0.876549 0.479085 17 6 0 -3.517106 -0.277994 -1.770395 18 6 0 2.642944 -0.980760 1.068925 19 6 0 -5.306169 -1.098209 0.197439 20 6 0 -4.851301 -0.488145 -2.104660 21 6 0 -3.097159 2.664140 1.352034 22 6 0 2.394493 -1.330937 2.373637 23 6 0 -5.726267 -0.895027 -1.109105 24 6 0 3.935808 -0.567074 0.504060 25 6 0 -2.635880 3.752552 -0.368644 26 6 0 5.120698 -0.612631 1.253630 27 6 0 3.993217 -0.111861 -0.821338 28 6 0 6.326428 -0.211262 0.702675 29 6 0 5.194644 0.291182 -1.382672 30 6 0 6.371511 0.245274 -0.622820 31 6 0 7.614139 0.659667 -1.195142 32 1 0 -1.539164 -2.019390 1.023176 33 1 0 -0.350894 1.020553 1.141953 34 1 0 -1.825753 0.413247 1.933580 35 1 0 -0.142106 -2.116897 -1.697062 36 1 0 -1.792066 -2.691338 -1.373503 37 1 0 -0.407280 -3.498328 -0.614869 38 1 0 -1.043322 1.214397 -1.337354 39 1 0 -2.808350 0.031772 -2.530123 40 1 0 -5.993344 -1.417651 0.971658 41 1 0 -5.213266 -0.341940 -3.116047 42 1 0 -3.514958 2.294084 2.278074 43 1 0 3.077212 -1.367794 3.210359 44 1 0 -2.648546 4.514081 -1.136188 45 1 0 5.107988 -0.972390 2.277419 46 1 0 3.076972 -0.079138 -1.400335 47 1 0 7.237916 -0.251348 1.289592 48 1 0 5.229548 0.643628 -2.408180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623858 4.273435 6.295122 0.000000 5 N 5.083512 3.605886 6.202109 2.935192 0.000000 6 N 2.562773 5.329272 8.715380 3.126955 4.786345 7 N 5.943717 4.734904 6.555638 2.780958 1.350842 8 N 7.164135 4.954508 6.384321 4.786940 2.190603 9 N 9.356669 12.831993 15.783013 9.531736 11.033062 10 C 3.868387 2.901290 5.673027 1.403647 2.478074 11 C 2.836043 3.106755 6.364775 2.391283 3.840160 12 C 3.680448 2.958960 6.389108 2.405963 1.448624 13 C 5.015970 2.373148 4.138111 2.419064 2.917138 14 C 3.915316 4.121488 6.391098 2.807662 5.025572 15 C 1.752095 4.146320 7.832276 3.027804 4.299475 16 C 5.225329 1.353958 3.590742 3.736922 3.469900 17 C 6.255212 3.617185 3.612230 2.745428 3.672217 18 C 2.539674 6.249378 9.971245 4.400664 5.636400 19 C 6.528652 2.335011 2.344363 4.866963 4.513535 20 C 7.397159 4.111588 2.355019 4.134266 4.671746 21 C 5.965225 3.795982 6.095384 4.204367 1.343442 22 C 1.713746 5.999313 10.143448 5.147134 5.862896 23 C 7.489790 3.592197 1.339141 4.993809 5.003026 24 C 3.981609 7.624615 11.129420 5.190157 6.579026 25 C 7.083919 5.361416 6.620425 4.022213 2.088780 26 C 4.709848 8.715526 12.433822 6.560305 7.713660 27 C 4.973599 8.046763 11.068395 4.897770 6.640236 28 C 6.084225 9.988004 13.536790 7.477753 8.723342 29 C 6.292202 9.408187 12.289125 6.065218 7.786712 30 C 6.770534 10.305659 13.477212 7.270511 8.761522 31 C 8.196129 11.695030 14.736589 8.493720 9.994653 32 H 2.772041 2.352297 6.060891 3.302977 4.110723 33 H 3.292251 3.891148 7.444420 2.589350 2.073134 34 H 3.408367 2.301768 6.355293 3.353323 2.059409 35 H 4.377558 4.973267 6.953519 2.516183 5.183565 36 H 4.786390 3.942313 5.459462 3.088777 5.175385 37 H 3.819878 4.631929 7.073282 3.839014 5.939216 38 H 5.213660 4.605511 6.405968 0.977034 2.440563 39 H 6.462991 4.493012 4.499415 2.319493 3.869521 40 H 6.929781 2.571504 2.608266 5.839984 5.212978 41 H 8.352811 5.195446 2.597134 4.754751 5.470593 42 H 5.868712 3.415418 6.113236 4.877753 2.132966 43 H 2.449009 6.808232 11.101780 6.192154 6.687856 44 H 8.019475 6.365039 7.119588 4.617957 3.129902 45 H 4.442810 8.692027 12.671432 7.061736 7.970863 46 H 4.898036 7.424222 10.143898 3.962550 5.976814 47 H 6.786612 10.847466 14.530944 8.518948 9.634299 48 H 7.114956 9.884724 12.409025 6.215338 8.084581 6 7 8 9 10 6 N 0.000000 7 N 5.070923 0.000000 8 N 6.939632 2.255696 0.000000 9 N 7.609533 10.634310 12.619217 0.000000 10 C 3.223556 2.977719 4.496185 10.363237 0.000000 11 C 2.493973 4.455580 5.939485 10.043628 1.562501 12 C 3.558403 2.426513 3.608685 10.387141 1.547112 13 C 4.667688 3.429259 4.403593 11.811616 1.535047 14 C 3.024185 5.381473 7.022429 10.093690 2.551651 15 C 1.297228 4.886514 6.488281 8.869276 2.556515 16 C 5.517536 4.309024 4.669790 12.910745 2.578574 17 C 5.497027 3.725153 4.736825 12.209907 2.547212 18 C 1.376750 5.972384 7.734915 6.866381 4.435158 19 C 6.848786 5.234986 5.222370 14.210232 3.868332 20 C 6.832540 4.752532 5.280432 13.565733 3.843193 21 C 6.033078 2.198800 1.322379 12.217652 3.600855 22 C 2.313936 6.467516 7.934231 7.778903 4.814395 23 C 7.394418 5.396461 5.486740 14.486446 4.333887 24 C 2.451910 6.674448 8.569359 5.396371 5.539189 25 C 6.379888 1.324081 1.352869 11.665321 4.125833 26 C 3.741738 7.859420 9.644488 4.833328 6.831501 27 C 2.825743 6.459790 8.534927 4.836368 5.589087 28 C 4.875515 8.708214 10.559759 3.510785 7.926300 29 C 4.210822 7.464085 9.553220 3.513664 6.879927 30 C 5.069505 8.536838 10.523307 2.592375 7.953568 31 C 6.464840 9.663549 11.654208 1.162900 9.269899 32 H 3.328822 4.972263 6.097738 10.936927 2.144730 33 H 2.931761 2.727350 4.165242 9.403476 2.158222 34 H 4.035042 3.302301 3.920738 11.067104 2.193611 35 H 2.789999 5.280798 7.162722 9.304249 2.824951 36 H 4.061020 5.508387 6.979651 11.054943 2.766182 37 H 3.260352 6.386677 7.983226 10.143498 3.501705 38 H 3.771075 1.927695 4.060083 9.676684 1.934086 39 H 5.267567 3.577579 4.978969 11.507544 2.704054 40 H 7.580478 6.066826 5.770910 15.048765 4.731673 41 H 7.575993 5.333835 5.874445 13.979516 4.713005 42 H 6.384556 3.228064 2.150397 12.828844 4.008288 43 H 3.357448 7.326746 8.676276 7.751878 5.834313 44 H 7.085329 2.103133 2.148642 11.821574 4.961082 45 H 4.105516 8.282458 9.911811 5.634792 7.129387 46 H 2.441776 5.708414 7.866441 5.657898 4.799498 47 H 5.843157 9.662263 11.438424 3.490120 8.908808 48 H 4.840436 7.591980 9.740801 3.495447 7.202498 11 12 13 14 15 11 C 0.000000 12 C 2.546591 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531070 3.902970 3.078114 0.000000 15 C 1.505244 2.900892 3.871850 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840865 4.487822 17 C 3.564622 3.644592 1.396942 3.624529 4.915838 18 C 3.674173 4.430598 5.906457 4.277750 2.220352 19 C 4.441622 4.406378 2.451469 4.858855 5.824879 20 C 4.739306 4.810590 2.442033 4.682420 6.167716 21 C 4.904414 2.535389 3.620223 6.122284 5.429757 22 C 3.914605 4.574171 6.191597 4.755699 2.439139 23 C 5.071455 5.093526 2.798981 5.190292 6.527000 24 C 4.937444 5.543392 7.039907 5.328380 3.582640 25 C 5.643581 3.476210 4.234966 6.569860 6.144498 26 C 6.169198 6.689503 8.337940 6.600730 4.730888 27 C 5.212644 5.778043 7.045896 5.373661 4.116125 28 C 7.358905 7.810962 9.438491 7.674813 5.977203 29 C 6.574460 7.043281 8.314357 6.644237 5.501766 30 C 7.539532 7.971603 9.434578 7.699970 6.305959 31 C 8.913908 9.291670 10.732744 9.006039 7.716907 32 H 1.094751 2.823937 2.626623 2.153542 2.108741 33 H 2.796540 1.093134 3.465572 4.139320 2.570715 34 H 2.763996 1.090055 2.831469 4.235992 3.112289 35 H 2.163328 4.173771 3.550868 1.090814 2.739575 36 H 2.172414 4.241508 2.706797 1.093046 3.441654 37 H 2.165123 4.702850 4.018021 1.093194 2.718948 38 H 3.220036 2.404581 2.743658 3.774723 3.745172 39 H 3.748194 3.875579 2.128541 3.623736 4.939884 40 H 5.154345 5.089975 3.427464 5.639886 6.465348 41 H 5.621763 5.719647 3.427543 5.384579 7.025899 42 H 5.094096 2.876375 3.923196 6.399899 5.613216 43 H 4.949478 5.453515 7.193318 5.796523 3.499383 44 H 6.491989 4.459097 5.035324 7.285574 6.982860 45 H 6.358068 6.876976 8.610086 6.906371 4.863037 46 H 4.554659 5.167924 6.194193 4.613932 3.703120 47 H 8.300485 8.719266 10.425314 8.649518 6.876045 48 H 7.036405 7.468498 8.560296 6.974893 6.131830 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638273 6.819225 0.000000 19 C 1.385093 2.783140 7.997605 0.000000 20 C 2.757965 1.391392 8.153405 2.424611 0.000000 21 C 3.749309 4.310693 6.805456 4.513101 4.996263 22 C 6.654344 7.295800 1.373546 8.005635 8.559612 23 C 2.369243 2.387137 8.648402 1.387380 1.386452 24 C 7.910155 7.797605 1.470274 9.262304 9.166512 25 C 4.891056 4.357381 7.234419 5.566038 5.089730 26 C 9.125709 9.157968 2.511752 10.491467 10.523040 27 C 8.103136 7.571874 2.480184 9.406879 8.945055 28 C 10.318576 10.149665 3.780783 11.677297 11.528201 29 C 9.422758 8.738929 3.760231 10.709539 10.101961 30 C 10.458649 9.968726 4.274034 11.783293 11.343952 31 C 11.803166 11.185470 5.703488 13.113495 12.551170 32 H 2.739085 3.840411 4.309393 3.964940 4.806071 33 H 4.138074 4.493650 3.601896 5.471381 5.750680 34 H 2.892996 4.130123 4.760267 4.172767 5.125800 35 H 4.573124 3.844160 4.086317 5.594141 4.999548 36 H 3.385457 2.992911 5.344234 4.165914 3.840256 37 H 4.555324 4.623507 4.298509 5.515391 5.570458 38 H 4.028239 2.921363 4.919090 5.086806 4.241239 39 H 3.350485 1.084195 6.610217 3.867241 2.150577 40 H 2.153236 3.866448 8.647879 1.083359 3.410568 41 H 3.841984 2.166062 8.924243 3.399965 1.084112 42 H 3.673520 4.796425 7.078588 4.364073 5.360501 43 H 7.572300 8.335503 2.219037 8.912432 9.585641 44 H 5.780105 4.911272 7.940760 6.351324 5.550885 45 H 9.253178 9.552970 2.745354 10.620585 10.891489 46 H 7.335069 6.607447 2.664309 8.594675 7.969998 47 H 11.252821 11.181894 4.657736 12.619986 12.558909 48 H 9.759443 8.818170 4.628111 10.992023 10.148721 21 22 23 24 25 21 C 0.000000 22 C 6.867500 0.000000 23 C 5.063308 8.846822 0.000000 24 C 7.786041 2.540563 9.801304 0.000000 25 C 2.087619 7.659413 5.630166 7.912513 0.000000 26 C 8.847603 3.033575 11.104905 1.402817 9.047159 27 C 7.918533 3.774908 9.755231 1.402566 7.686583 28 C 9.873885 4.416549 12.207274 2.425100 9.858119 29 C 9.047848 4.958022 10.988550 2.425083 8.621278 30 C 9.970290 5.223014 12.161127 2.804000 9.669472 31 C 11.190975 6.628981 13.430968 4.233473 10.738339 32 H 4.946812 4.215610 4.831423 5.688060 6.037820 33 H 3.207411 3.818861 6.134439 4.615548 3.868705 34 H 2.649752 4.587625 5.116984 6.016656 4.136121 35 H 6.394344 4.860314 5.746435 4.886335 6.514141 36 H 6.149224 5.780918 4.332964 6.391109 6.576129 37 H 7.005724 4.634510 5.942481 5.357860 7.589634 38 H 3.681414 5.662928 5.141181 5.599659 3.149106 39 H 4.699353 7.278284 3.375277 7.419471 4.306500 40 H 5.019322 8.504638 2.161953 9.976482 6.308722 41 H 5.786033 9.433596 2.144037 9.841820 5.563812 42 H 1.081225 6.933363 5.151049 8.176018 3.147225 43 H 7.604782 1.080540 9.817460 2.949983 8.465614 44 H 3.132856 8.480292 6.223467 8.477162 1.081300 45 H 9.022479 2.738772 11.351459 2.164045 9.449562 46 H 7.295273 4.034308 8.845762 2.145320 6.955783 47 H 10.738611 5.079313 13.199929 3.408909 10.782987 48 H 9.357122 5.899340 11.139342 3.408914 8.700004 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413138 1.402638 1.401606 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810715 6.135808 8.077102 7.514720 8.391471 33 H 5.711224 4.899814 6.804187 6.136669 6.993297 34 H 7.054639 6.459545 8.268204 7.765205 8.588279 35 H 6.218239 4.678457 7.157661 5.863325 7.011494 36 H 7.681741 6.358308 8.739063 7.596685 8.708111 37 H 6.509768 5.556542 7.608124 6.806721 7.743812 38 H 6.931549 5.233733 7.778653 6.306077 7.511958 39 H 8.809191 7.014406 9.692998 8.088995 9.378339 40 H 11.146726 10.229923 12.381620 11.560020 12.577652 41 H 11.223108 9.490941 12.155832 10.570242 11.864571 42 H 9.169135 8.471578 10.276747 9.657632 10.505003 43 H 2.928293 4.320997 4.264206 5.322749 5.305436 44 H 9.610180 8.100092 10.308270 8.911187 9.992381 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084349 3.872863 2.149880 3.400553 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148800 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791896 0.000000 33 H 8.308670 3.266091 0.000000 34 H 9.947923 2.613177 1.780647 0.000000 35 H 8.253518 3.059570 4.236412 4.734750 0.000000 36 H 9.986877 2.501907 4.709843 4.536119 1.776806 37 H 9.053662 2.480244 4.848700 4.879250 1.774771 38 H 8.676381 4.034271 2.581471 3.457318 3.469740 39 H 10.526381 4.294652 4.527794 4.586466 3.524149 40 H 13.934628 4.494938 6.149072 4.652558 6.469003 41 H 13.009050 5.783255 6.605271 6.127339 5.557036 42 H 11.772483 4.907606 3.594991 2.551399 6.828953 43 H 6.640990 5.149686 4.662018 5.370413 5.916751 44 H 10.962786 6.969923 4.761708 5.188189 7.111025 45 H 4.582911 6.844996 5.921191 7.079194 6.683553 46 H 4.601502 5.562975 4.407132 5.949298 3.821383 47 H 2.673087 8.957348 7.696075 9.110791 8.177108 48 H 2.675442 8.042470 6.624714 8.287413 6.081188 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977020 4.810022 0.000000 39 H 3.128247 4.679203 2.436518 0.000000 40 H 4.977228 6.168500 6.063161 4.950504 0.000000 41 H 4.501193 6.270261 4.793158 2.503315 4.298256 42 H 6.415357 7.181840 4.510657 5.360608 4.650387 43 H 6.817142 5.595822 6.657943 8.339769 9.342872 44 H 7.260023 8.336291 3.674932 4.696774 7.128543 45 H 7.993419 6.720407 7.462389 9.316073 11.186727 46 H 5.525562 4.944474 4.319031 5.993808 9.470406 47 H 9.725543 8.521671 8.810685 10.751644 13.286369 48 H 7.841913 7.221190 6.389158 8.062074 11.900650 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478922 7.598369 0.000000 44 H 5.837685 4.163681 9.288338 0.000000 45 H 11.662557 9.220903 2.269532 10.095439 0.000000 46 H 8.469992 7.913054 4.787393 7.344998 4.295206 47 H 13.207944 11.094171 4.716701 11.239923 2.456074 48 H 10.513076 10.057404 6.344001 8.869201 4.957935 46 47 48 46 H 0.000000 47 H 4.957703 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740796 0.0627391 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379179577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1451 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000157 -0.000000915 -0.000000821 2 9 0.000000041 -0.000000791 -0.000000451 3 9 -0.000000274 0.000000119 -0.000000222 4 8 -0.000000087 0.000000321 -0.000000046 5 7 -0.000000680 -0.000000466 0.000001397 6 7 0.000000359 -0.000000021 -0.000000471 7 7 0.000000347 0.000000035 0.000000567 8 7 0.000000171 -0.000000893 0.000001508 9 7 -0.000000178 0.000001016 0.000000189 10 6 0.000000001 -0.000000212 0.000000201 11 6 -0.000000033 -0.000000022 -0.000000572 12 6 0.000000015 -0.000000540 0.000000134 13 6 -0.000000287 0.000000050 -0.000000284 14 6 0.000000065 0.000000174 -0.000000956 15 6 -0.000000049 -0.000000281 -0.000000174 16 6 0.000000184 -0.000000411 0.000000009 17 6 0.000000172 0.000000479 0.000000315 18 6 -0.000000107 -0.000000269 -0.000000252 19 6 0.000000136 -0.000000319 -0.000000108 20 6 -0.000000165 0.000000497 -0.000000048 21 6 -0.000000023 -0.000000343 0.000000990 22 6 0.000000245 -0.000000756 -0.000000411 23 6 0.000000282 0.000000175 -0.000000135 24 6 0.000000126 -0.000000034 -0.000000231 25 6 -0.000000734 0.000000286 0.000001902 26 6 0.000000150 -0.000000193 -0.000000365 27 6 -0.000000136 0.000000512 -0.000000121 28 6 -0.000000177 -0.000000085 -0.000000015 29 6 -0.000000049 0.000000793 0.000000029 30 6 -0.000000032 0.000000559 -0.000000117 31 6 0.000000224 0.000000938 -0.000000091 32 1 0.000000176 -0.000000493 -0.000000635 33 1 0.000000081 -0.000000335 0.000000477 34 1 -0.000000020 -0.000000847 0.000000212 35 1 0.000000065 0.000000656 -0.000000725 36 1 0.000000101 0.000000426 -0.000000897 37 1 0.000000143 0.000000187 -0.000001223 38 1 -0.000000022 0.000000604 0.000000535 39 1 -0.000000034 0.000000782 0.000000132 40 1 0.000000100 -0.000000674 -0.000000315 41 1 -0.000000113 0.000000884 0.000000014 42 1 -0.000000038 -0.000000919 0.000000817 43 1 0.000000118 -0.000001008 -0.000000672 44 1 -0.000000206 0.000000203 0.000001758 45 1 0.000000096 -0.000000626 -0.000000499 46 1 -0.000000091 0.000000692 -0.000000111 47 1 0.000000096 -0.000000130 -0.000000271 48 1 -0.000000113 0.000001192 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001902 RMS 0.000000519 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 0.000000088 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 93 DE= -2.00D-11 DEPred=-7.67D-12 R= 2.61D+00 Trust test= 2.61D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00095 0.00281 0.00298 0.00368 0.00534 Eigenvalues --- 0.00591 0.00959 0.01301 0.01482 0.01514 Eigenvalues --- 0.01801 0.01926 0.02011 0.02052 0.02063 Eigenvalues --- 0.02126 0.02134 0.02163 0.02166 0.02176 Eigenvalues --- 0.02191 0.02202 0.02207 0.02230 0.02244 Eigenvalues --- 0.02251 0.02264 0.02274 0.02292 0.02462 Eigenvalues --- 0.02506 0.02567 0.02874 0.03134 0.03892 Eigenvalues --- 0.04874 0.04920 0.05482 0.05609 0.05653 Eigenvalues --- 0.05708 0.05836 0.06268 0.06409 0.06517 Eigenvalues --- 0.06926 0.08214 0.08291 0.09330 0.12487 Eigenvalues --- 0.14390 0.14998 0.15419 0.15969 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16010 Eigenvalues --- 0.16046 0.16075 0.16201 0.16762 0.17709 Eigenvalues --- 0.17924 0.18824 0.20039 0.22011 0.22227 Eigenvalues --- 0.22729 0.23083 0.23251 0.24043 0.24134 Eigenvalues --- 0.24538 0.24631 0.24782 0.24967 0.25046 Eigenvalues --- 0.25224 0.25806 0.25843 0.26472 0.27257 Eigenvalues --- 0.27445 0.28347 0.29200 0.29896 0.31060 Eigenvalues --- 0.32382 0.32951 0.34149 0.34456 0.34482 Eigenvalues --- 0.34508 0.34579 0.34843 0.34915 0.35229 Eigenvalues --- 0.35396 0.35422 0.35478 0.35519 0.35572 Eigenvalues --- 0.35625 0.35685 0.35956 0.36019 0.36070 Eigenvalues --- 0.36532 0.41391 0.42185 0.42377 0.42696 Eigenvalues --- 0.43045 0.44490 0.44932 0.45558 0.46377 Eigenvalues --- 0.46643 0.46934 0.47403 0.47601 0.47657 Eigenvalues --- 0.48428 0.49399 0.50047 0.51747 0.52653 Eigenvalues --- 0.53213 0.54104 0.55649 0.56945 0.61195 Eigenvalues --- 0.63517 0.67357 1.26475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-8.77973077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22368 0.77632 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 -0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 0.00000 2.73750 R9 2.53874 -0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 -0.00000 0.00000 2.50215 R13 2.49893 -0.00000 -0.00000 0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 -0.00000 0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 -0.00000 0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 -0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 -0.00000 0.00000 2.84450 R21 2.06878 0.00000 -0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 -0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 -0.00000 0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 -0.00000 0.00000 2.04883 R32 2.59563 -0.00000 -0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 -0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 -0.00000 0.00000 2.62177 R35 2.04725 -0.00000 -0.00000 0.00000 -0.00000 2.04725 R36 2.62001 0.00000 -0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 R38 2.04322 -0.00000 -0.00000 0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 -0.00000 0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 -0.00000 0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 -0.00000 0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 -0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 -0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 -0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 -0.00000 0.00000 2.64865 R50 2.05024 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1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 -0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 -0.00000 0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 -0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 -0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 -0.00000 -0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 0.00000 1.90759 A27 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02875 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 -0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 -0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 0.00000 0.00000 -0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 -0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10984 -0.00000 -0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 -0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 -0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 -0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 -0.00000 -0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 -0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 -0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 0.00000 -0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 -0.00000 0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 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0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 -0.00000 0.00000 0.00000 2.09232 A76 2.10075 0.00000 0.00000 -0.00000 0.00000 2.10075 A77 2.09011 -0.00000 -0.00000 0.00000 -0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 -0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 -0.00000 -0.00000 0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 -0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 0.00000 -0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 -0.00000 0.00000 0.00000 0.00646 D2 3.12353 -0.00000 -0.00000 -0.00000 -0.00000 3.12353 D3 -0.00456 0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D4 3.13224 0.00000 -0.00000 -0.00000 -0.00000 3.13224 D5 -2.78681 0.00000 0.00001 0.00000 0.00001 -2.78680 D6 -0.70752 0.00000 0.00001 0.00000 0.00001 -0.70751 D7 1.41693 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0.00000 3.14103 D26 0.00813 -0.00000 -0.00000 -0.00000 -0.00000 0.00813 D27 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13885 D30 -0.90414 0.00000 0.00000 -0.00000 0.00000 -0.90413 D31 1.26064 0.00000 0.00000 -0.00000 0.00000 1.26065 D32 -2.97322 0.00000 0.00000 -0.00000 0.00000 -2.97322 D33 -2.97438 -0.00000 0.00000 -0.00000 0.00000 -2.97437 D34 -0.80960 0.00000 0.00000 -0.00000 0.00000 -0.80960 D35 1.23973 0.00000 0.00000 -0.00000 0.00000 1.23973 D36 1.19203 0.00000 0.00000 -0.00000 0.00000 1.19204 D37 -2.92637 0.00000 0.00000 -0.00000 0.00000 -2.92637 D38 -0.87705 0.00000 0.00000 -0.00000 0.00000 -0.87705 D39 1.16464 -0.00000 -0.00000 -0.00000 -0.00000 1.16463 D40 -0.91978 0.00000 -0.00000 -0.00000 -0.00000 -0.91978 D41 -3.01954 -0.00000 -0.00000 -0.00000 -0.00000 -3.01955 D42 -3.06797 -0.00000 -0.00000 -0.00000 -0.00000 -3.06798 D43 1.13079 0.00000 -0.00000 -0.00000 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0.00000 1.06304 D62 -1.02779 0.00000 0.00000 0.00000 0.00000 -1.02778 D63 1.93910 0.00000 0.00001 0.00000 0.00001 1.93911 D64 -1.23013 0.00000 0.00001 0.00000 0.00001 -1.23012 D65 -2.16771 0.00000 0.00001 0.00000 0.00001 -2.16770 D66 0.94625 0.00000 0.00001 0.00000 0.00001 0.94626 D67 -0.09941 0.00000 0.00001 0.00000 0.00001 -0.09940 D68 3.01454 -0.00000 0.00001 0.00000 0.00001 3.01455 D69 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D70 -3.13922 -0.00000 -0.00000 -0.00000 -0.00000 -3.13923 D71 3.13590 0.00000 -0.00000 0.00000 0.00000 3.13590 D72 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D73 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D74 0.00584 0.00000 0.00000 0.00000 0.00000 0.00584 D75 0.00421 -0.00000 -0.00000 -0.00000 -0.00000 0.00421 D76 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12846 D77 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D78 0.00296 -0.00000 -0.00000 -0.00000 -0.00000 0.00296 D79 0.00223 0.00000 0.00000 -0.00000 0.00000 0.00223 D80 -3.13918 0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D81 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D82 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D83 3.13193 -0.00000 0.00000 -0.00000 0.00000 3.13193 D84 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D85 0.00210 -0.00000 0.00000 -0.00000 0.00000 0.00210 D86 -3.13420 -0.00000 0.00001 -0.00000 0.00001 -3.13419 D87 3.13803 -0.00000 -0.00000 0.00000 -0.00000 3.13803 D88 0.00174 0.00000 0.00000 -0.00000 0.00000 0.00174 D89 -3.03683 0.00000 0.00004 -0.00000 0.00004 -3.03679 D90 0.10558 0.00000 0.00004 -0.00000 0.00004 0.10562 D91 0.11063 0.00000 0.00004 -0.00000 0.00004 0.11067 D92 -3.03014 0.00000 0.00004 -0.00000 0.00004 -3.03010 D93 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D94 0.00184 -0.00000 -0.00000 0.00000 0.00000 0.00184 D95 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D96 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D98 -0.00265 -0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D100 3.13821 -0.00000 -0.00000 0.00000 0.00000 3.13821 D101 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13571 D102 0.01444 0.00000 0.00001 0.00000 0.00001 0.01444 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00506 D104 -3.12797 0.00000 0.00001 -0.00000 0.00001 -3.12797 D105 3.13658 -0.00000 -0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 -0.00000 -0.00000 -0.00000 -0.00305 D107 -0.00422 -0.00000 -0.00000 0.00000 -0.00000 -0.00422 D108 3.13934 0.00000 -0.00000 0.00000 -0.00000 3.13934 D109 -0.00245 0.00000 -0.00000 0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 -0.00000 0.00000 -0.00000 3.13071 D112 -0.00690 -0.00000 -0.00000 -0.00000 -0.00000 -0.00691 D113 0.00078 0.00000 0.00000 -0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 -0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13657 -0.00000 -0.00000 0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 -0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.479390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735710 2.573461 2 9 0 -3.567716 -1.080810 1.756218 3 9 0 -7.015163 -1.102653 -1.407341 4 8 0 -0.869541 0.254843 -1.276625 5 7 0 -2.101418 2.039940 0.701065 6 7 0 1.542117 -1.029968 0.243575 7 7 0 -1.792111 2.733227 -0.416279 8 7 0 -3.458192 3.759790 0.705552 9 7 0 8.625540 0.996957 -1.659501 10 6 0 -1.554068 -0.222826 -0.148139 11 6 0 -0.890934 -1.577606 0.259574 12 6 0 -1.412768 0.801641 1.002537 13 6 0 -3.035295 -0.462271 -0.472183 14 6 0 -0.803684 -2.531189 -0.935100 15 6 0 0.471257 -1.400487 0.875062 16 6 0 -3.968250 -0.876547 0.479092 17 6 0 -3.517113 -0.278006 -1.770392 18 6 0 2.642941 -0.980766 1.068927 19 6 0 -5.306171 -1.098204 0.197453 20 6 0 -4.851309 -0.488154 -2.104651 21 6 0 -3.097139 2.664155 1.352011 22 6 0 2.394493 -1.330951 2.373638 23 6 0 -5.726273 -0.895027 -1.109091 24 6 0 3.935804 -0.567073 0.504063 25 6 0 -2.635854 3.752551 -0.368675 26 6 0 5.120702 -0.612679 1.253617 27 6 0 3.993202 -0.111804 -0.821315 28 6 0 6.326430 -0.211300 0.702665 29 6 0 5.194627 0.291250 -1.382646 30 6 0 6.371503 0.245295 -0.622810 31 6 0 7.614128 0.659699 -1.195129 32 1 0 -1.539167 -2.019392 1.023183 33 1 0 -0.350888 1.020549 1.141939 34 1 0 -1.825750 0.413255 1.933569 35 1 0 -0.142108 -2.116918 -1.697053 36 1 0 -1.792071 -2.691351 -1.373493 37 1 0 -0.407289 -3.498343 -0.614853 38 1 0 -1.043317 1.214379 -1.337369 39 1 0 -2.808358 0.031754 -2.530124 40 1 0 -5.993344 -1.417641 0.971676 41 1 0 -5.213278 -0.341953 -3.116038 42 1 0 -3.514940 2.294110 2.278055 43 1 0 3.077213 -1.367807 3.210359 44 1 0 -2.648516 4.514075 -1.136224 45 1 0 5.108000 -0.972488 2.277389 46 1 0 3.076950 -0.079045 -1.400300 47 1 0 7.237926 -0.251425 1.289568 48 1 0 5.229523 0.643741 -2.408138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434420 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623868 4.273435 6.295122 0.000000 5 N 5.083526 3.605892 6.202110 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126954 4.786333 7 N 5.943730 4.734912 6.555643 2.780956 1.350842 8 N 7.164149 4.954523 6.384333 4.786940 2.190603 9 N 9.356668 12.831980 15.783014 9.531730 11.033028 10 C 3.868394 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680462 2.958962 6.389107 2.405964 1.448624 13 C 5.015973 2.373148 4.138111 2.419064 2.917140 14 C 3.915309 4.121488 6.391103 2.807660 5.025572 15 C 1.752095 4.146315 7.832277 3.027807 4.299474 16 C 5.225329 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745427 3.672215 18 C 2.539673 6.249371 9.971246 4.400667 5.636394 19 C 6.528651 2.335011 2.344363 4.866963 4.513538 20 C 7.397161 4.111588 2.355019 4.134266 4.671745 21 C 5.965240 3.795996 6.095390 4.204367 1.343442 22 C 1.713746 5.999309 10.143448 5.147143 5.862902 23 C 7.489790 3.592197 1.339141 4.993808 5.003027 24 C 3.981609 7.624607 11.129421 5.190158 6.579010 25 C 7.083932 5.361428 6.620436 4.022213 2.088780 26 C 4.709848 8.715524 12.433825 6.560315 7.713671 27 C 4.973598 8.046746 11.068393 4.897755 6.640184 28 C 6.084225 9.988000 13.536793 7.477759 8.723343 29 C 6.292201 9.408170 12.289123 6.065204 7.786658 30 C 6.770533 10.305648 13.477214 7.270507 8.761494 31 C 8.196128 11.695018 14.736590 8.493715 9.994621 32 H 2.772039 2.352294 6.060890 3.302977 4.110725 33 H 3.292265 3.891147 7.444420 2.589355 2.073134 34 H 3.408382 2.301766 6.355286 3.353323 2.059409 35 H 4.377551 4.973267 6.953528 2.516182 5.183564 36 H 4.786384 3.942315 5.459469 3.088771 5.175385 37 H 3.819868 4.631926 7.073285 3.839014 5.939216 38 H 5.213668 4.605514 6.405973 0.977034 2.440562 39 H 6.462996 4.493011 4.499415 2.319491 3.869517 40 H 6.929778 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470591 42 H 5.868729 3.415433 6.113240 4.877755 2.132966 43 H 2.449010 6.808228 11.101780 6.192163 6.687863 44 H 8.019487 6.365051 7.119603 4.617956 3.129902 45 H 4.442810 8.692031 12.671435 7.061753 7.970899 46 H 4.898035 7.424199 10.143894 3.962521 5.976732 47 H 6.786612 10.847467 14.530948 8.518960 9.634315 48 H 7.114955 9.884702 12.409022 6.215315 8.084504 6 7 8 9 10 6 N 0.000000 7 N 5.070909 0.000000 8 N 6.939618 2.255696 0.000000 9 N 7.609533 10.634269 12.619164 0.000000 10 C 3.223552 2.977719 4.496188 10.363228 0.000000 11 C 2.493973 4.455579 5.939488 10.043629 1.562500 12 C 3.558392 2.426513 3.608685 10.387117 1.547111 13 C 4.667686 3.429263 4.403601 11.811610 1.535048 14 C 3.024190 5.381472 7.022433 10.093703 2.551651 15 C 1.297229 4.886511 6.488279 8.869277 2.556515 16 C 5.517532 4.309030 4.669804 12.910738 2.578574 17 C 5.497028 3.725155 4.736830 12.209907 2.547212 18 C 1.376750 5.972375 7.734904 6.866381 4.435157 19 C 6.848784 5.234993 5.222384 14.210226 3.868332 20 C 6.832542 4.752535 5.280439 13.565735 3.843193 21 C 6.033065 2.198800 1.322379 12.217609 3.600858 22 C 2.313936 6.467521 7.934234 7.778902 4.814399 23 C 7.394418 5.396467 5.486752 14.486445 4.333887 24 C 2.451910 6.674430 8.569337 5.396371 5.539185 25 C 6.379873 1.324081 1.352869 11.665270 4.125836 26 C 3.741735 7.859429 9.644495 4.833329 6.831506 27 C 2.825745 6.459729 8.534860 4.836368 5.589070 28 C 4.875513 8.708214 10.559754 3.510786 7.926302 29 C 4.210824 7.464022 9.553147 3.513664 6.879911 30 C 5.069505 8.536805 10.523266 2.592375 7.953561 31 C 6.464840 9.663512 11.654160 1.162900 9.269890 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931748 2.727349 4.165239 9.403450 2.158223 34 H 4.035034 3.302301 3.920739 11.067083 2.193609 35 H 2.790003 5.280796 7.162725 9.304261 2.824952 36 H 4.061024 5.508385 6.979657 11.054955 2.766180 37 H 3.260362 6.386676 7.983230 10.143521 3.501704 38 H 3.771067 1.927693 4.060082 9.676664 1.934087 39 H 5.267570 3.577577 4.978969 11.507546 2.704053 40 H 7.580475 6.066834 5.770927 15.048758 4.731673 41 H 7.575997 5.333837 5.874450 13.979522 4.713006 42 H 6.384546 3.228064 2.150396 12.828804 4.008292 43 H 3.357448 7.326752 8.676280 7.751876 5.834317 44 H 7.085313 2.103133 2.148642 11.821517 4.961084 45 H 4.105511 8.282493 9.911851 5.634793 7.129400 46 H 2.441780 5.708321 7.866343 5.657898 4.799470 47 H 5.843155 9.662278 11.438438 3.490120 8.908815 48 H 4.840438 7.591890 9.740699 3.495447 7.202475 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078116 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101742 1.395333 3.840867 4.487820 17 C 3.564623 3.644590 1.396942 3.624534 4.915840 18 C 3.674173 4.430593 5.906456 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858859 5.824878 20 C 4.739308 4.810588 2.442033 4.682426 6.167719 21 C 4.904417 2.535390 3.620228 6.122288 5.429756 22 C 3.914605 4.574177 6.191599 4.755697 2.439139 23 C 5.071456 5.093524 2.798980 5.190297 6.527000 24 C 4.937444 5.543381 7.039905 5.328385 3.582639 25 C 5.643583 3.476210 4.234973 6.569861 6.144496 26 C 6.169196 6.689512 8.337944 6.600721 4.730887 27 C 5.212646 5.778004 7.045885 5.373685 4.116127 28 C 7.358904 7.810964 9.438494 7.674809 5.977202 29 C 6.574463 7.043242 8.314346 6.644260 5.501767 30 C 7.539533 7.971583 9.434574 7.699980 6.305959 31 C 8.913909 9.291649 10.732739 9.006051 7.716908 32 H 1.094751 2.823938 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139319 2.570712 34 H 2.763996 1.090055 2.831465 4.235992 3.112289 35 H 2.163328 4.173769 3.550872 1.090814 2.739575 36 H 2.172414 4.241507 2.706799 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774722 3.745171 39 H 3.748196 3.875576 2.128540 3.623741 4.939887 40 H 5.154344 5.089974 3.427464 5.639889 6.465345 41 H 5.621766 5.719645 3.427543 5.384585 7.025903 42 H 5.094101 2.876376 3.923201 6.399905 5.613217 43 H 4.949478 5.453522 7.193321 5.796520 3.499383 44 H 6.491989 4.459096 5.035332 7.285575 6.982857 45 H 6.358062 6.877005 8.610095 6.906348 4.863033 46 H 4.554665 5.167862 6.194175 4.613973 3.703123 47 H 8.300482 8.719279 10.425320 8.649507 6.876043 48 H 7.036410 7.468444 8.560280 6.974927 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424611 0.000000 21 C 3.749319 4.310694 6.805447 4.513111 4.996266 22 C 6.654343 7.295804 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797607 1.470274 9.262301 9.166514 25 C 4.891067 4.357386 7.234409 5.566051 5.089738 26 C 9.125710 9.157974 2.511752 10.491468 10.523045 27 C 8.103124 7.571869 2.480184 9.406871 8.945053 28 C 10.318575 10.149670 3.780783 11.677296 11.528206 29 C 9.422746 8.738925 3.760231 10.709531 10.101960 30 C 10.458643 9.968727 4.274034 11.783288 11.343955 31 C 11.803159 11.185470 5.703488 13.113491 12.551173 32 H 2.739083 3.840411 4.309393 3.964938 4.806071 33 H 4.138074 4.493651 3.601889 5.471380 5.750680 34 H 2.892991 4.130118 4.760263 4.172761 5.125794 35 H 4.573127 3.844169 4.086318 5.594146 4.999558 36 H 3.385461 2.992914 5.344235 4.165919 3.840262 37 H 4.555323 4.623510 4.298513 5.515391 5.570462 38 H 4.028243 2.921368 4.919087 5.086811 4.241244 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399965 1.084112 42 H 3.673530 4.796426 7.078581 4.364082 5.360502 43 H 7.572298 8.335507 2.219037 8.912430 9.585644 44 H 5.780117 4.911279 7.940748 6.351339 5.550895 45 H 9.253183 9.552979 2.745353 10.620589 10.891497 46 H 7.335051 6.607437 2.664310 8.594662 7.969993 47 H 11.252824 11.181902 4.657736 12.619989 12.558916 48 H 9.759427 8.818161 4.628111 10.992012 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063314 8.846822 0.000000 24 C 7.786023 2.540563 9.801304 0.000000 25 C 2.087619 7.659417 5.630177 7.912492 0.000000 26 C 8.847612 3.033576 11.104908 1.402817 9.047167 27 C 7.918475 3.774906 9.755227 1.402566 7.686515 28 C 9.873883 4.416549 12.207277 2.425100 9.858115 29 C 9.047785 4.958020 10.988546 2.425083 8.621205 30 C 9.970255 5.223013 12.161126 2.803999 9.669432 31 C 11.190935 6.628980 13.430968 4.233473 10.738292 32 H 4.946819 4.215609 4.831422 5.688060 6.037824 33 H 3.207409 3.818867 6.134439 4.615534 3.868703 34 H 2.649753 4.587631 5.116978 6.016647 4.136121 35 H 6.394346 4.860311 5.746444 4.886339 6.514141 36 H 6.149229 5.780917 4.332971 6.391113 6.576132 37 H 7.005728 4.634506 5.942483 5.357870 7.589636 38 H 3.681413 5.662932 5.141186 5.599651 3.149105 39 H 4.699352 7.278290 3.375277 7.419475 4.306501 40 H 5.019334 8.504635 2.161953 9.976478 6.308737 41 H 5.786034 9.433601 2.144037 9.841824 5.563818 42 H 1.081225 6.933368 5.151053 8.176002 3.147224 43 H 7.604788 1.080540 9.817460 2.949982 8.465618 44 H 3.132855 8.480294 6.223481 8.477138 1.081300 45 H 9.022517 2.738774 11.351464 2.164044 9.449600 46 H 7.295187 4.034306 8.845755 2.145320 6.955683 47 H 10.738626 5.079314 13.199934 3.408909 10.783002 48 H 9.357035 5.899338 11.139336 3.408914 8.699901 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413138 1.402638 1.401606 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810712 6.135811 8.077100 7.514723 8.391471 33 H 5.711235 4.899766 6.804189 6.136623 6.993275 34 H 7.054649 6.459511 8.268207 7.765170 8.588262 35 H 6.218229 4.678482 7.157655 5.863350 7.011504 36 H 7.681733 6.358329 8.739059 7.596706 8.708120 37 H 6.509756 5.556582 7.608120 6.806761 7.743831 38 H 6.931556 5.233698 7.778655 6.306041 7.511941 39 H 8.809199 7.014403 9.693005 8.088993 9.378341 40 H 11.146725 10.229913 12.381618 11.560010 12.577646 41 H 11.223115 9.490943 12.155839 10.570245 11.864577 42 H 9.169145 8.471524 10.276746 9.657574 10.504971 43 H 2.928295 4.320993 4.264206 5.322745 5.305434 44 H 9.610187 8.100021 10.308266 8.911109 9.992337 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308645 3.266091 0.000000 34 H 9.947904 2.613179 1.780647 0.000000 35 H 8.253529 3.059570 4.236410 4.734749 0.000000 36 H 9.986888 2.501908 4.709842 4.536119 1.776806 37 H 9.053683 2.480242 4.848699 4.879250 1.774771 38 H 8.676362 4.034271 2.581471 3.457317 3.469739 39 H 10.526383 4.294652 4.527794 4.586461 3.524157 40 H 13.934622 4.494936 6.149070 4.652553 6.469008 41 H 13.009056 5.783255 6.605272 6.127333 5.557047 42 H 11.772446 4.907615 3.594989 2.551402 6.828957 43 H 6.640987 5.149686 4.662025 5.370420 5.916747 44 H 10.962734 6.969927 4.761706 5.188189 7.111025 45 H 4.582912 6.844989 5.921225 7.079223 6.683529 46 H 4.601502 5.562981 4.407058 5.949245 3.821430 47 H 2.673087 8.957345 7.696090 9.110805 8.177095 48 H 2.675442 8.042475 6.624652 8.287365 6.081225 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810021 0.000000 39 H 3.128248 4.679207 2.436522 0.000000 40 H 4.977233 6.168500 6.063166 4.950504 0.000000 41 H 4.501199 6.270267 4.793163 2.503316 4.298257 42 H 6.415365 7.181846 4.510657 5.360606 4.650398 43 H 6.817140 5.595818 6.657948 8.339776 9.342868 44 H 7.260025 8.336292 3.674931 4.696776 7.128560 45 H 7.993398 6.720374 7.462409 9.316083 11.186728 46 H 5.525598 4.944538 4.318971 5.993799 9.470393 47 H 9.725532 8.521656 8.810695 10.751654 13.286369 48 H 7.841945 7.221245 6.389107 8.062067 11.900637 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478927 7.598375 0.000000 44 H 5.837694 4.163681 9.288341 0.000000 45 H 11.662564 9.220942 2.269540 10.095477 0.000000 46 H 8.469992 7.912976 4.787388 7.344893 4.295206 47 H 13.207953 11.094187 4.716702 11.239937 2.456075 48 H 10.513077 10.057324 6.343995 8.869089 4.957935 46 47 48 46 H 0.000000 47 H 4.957703 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380005328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3204. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3204. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3314 2886. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000183 -0.000000899 -0.000000631 2 9 0.000000119 -0.000000834 -0.000000211 3 9 0.000000046 0.000000167 -0.000000154 4 8 -0.000000058 0.000000390 0.000000146 5 7 -0.000000182 -0.000000352 0.000000944 6 7 0.000000115 -0.000000006 -0.000000470 7 7 -0.000000052 0.000000096 0.000000956 8 7 -0.000000153 -0.000000567 0.000001607 9 7 -0.000000123 0.000001026 0.000000163 10 6 0.000000016 -0.000000044 -0.000000022 11 6 0.000000060 -0.000000145 -0.000000564 12 6 -0.000000017 -0.000000501 0.000000356 13 6 0.000000027 0.000000041 -0.000000053 14 6 0.000000096 0.000000303 -0.000000887 15 6 0.000000042 -0.000000317 -0.000000416 16 6 -0.000000009 -0.000000384 -0.000000222 17 6 -0.000000046 0.000000470 0.000000039 18 6 0.000000047 -0.000000267 -0.000000381 19 6 0.000000072 -0.000000339 -0.000000207 20 6 -0.000000052 0.000000518 0.000000018 21 6 -0.000000176 -0.000000567 0.000001128 22 6 0.000000133 -0.000000770 -0.000000462 23 6 -0.000000024 0.000000112 -0.000000149 24 6 0.000000070 0.000000010 -0.000000267 25 6 -0.000000226 0.000000013 0.000001505 26 6 0.000000040 -0.000000221 -0.000000307 27 6 -0.000000059 0.000000486 -0.000000111 28 6 0.000000011 0.000000025 -0.000000129 29 6 -0.000000105 0.000000769 -0.000000051 30 6 -0.000000062 0.000000541 -0.000000058 31 6 0.000000083 0.000000874 -0.000000008 32 1 0.000000119 -0.000000466 -0.000000653 33 1 0.000000012 -0.000000427 0.000000429 34 1 0.000000025 -0.000000811 0.000000243 35 1 0.000000051 0.000000616 -0.000000731 36 1 0.000000092 0.000000415 -0.000000898 37 1 0.000000154 0.000000199 -0.000001229 38 1 -0.000000103 0.000000465 0.000000523 39 1 -0.000000068 0.000000787 0.000000129 40 1 0.000000097 -0.000000662 -0.000000323 41 1 -0.000000077 0.000000882 0.000000056 42 1 -0.000000023 -0.000000999 0.000000917 43 1 0.000000137 -0.000001029 -0.000000581 44 1 -0.000000255 0.000000276 0.000001765 45 1 0.000000109 -0.000000579 -0.000000488 46 1 -0.000000058 0.000000664 -0.000000090 47 1 0.000000071 -0.000000109 -0.000000261 48 1 -0.000000097 0.000001151 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001765 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000024 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 94 DE= -8.64D-12 DEPred=-3.48D-11 R= 2.48D-01 Trust test= 2.48D-01 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00092 0.00255 0.00303 0.00364 0.00533 Eigenvalues --- 0.00621 0.00959 0.01304 0.01481 0.01516 Eigenvalues --- 0.01800 0.01929 0.02014 0.02053 0.02064 Eigenvalues --- 0.02126 0.02134 0.02163 0.02165 0.02176 Eigenvalues --- 0.02192 0.02201 0.02205 0.02230 0.02244 Eigenvalues --- 0.02253 0.02265 0.02278 0.02294 0.02460 Eigenvalues --- 0.02506 0.02568 0.02876 0.03129 0.03892 Eigenvalues --- 0.04886 0.04918 0.05491 0.05613 0.05663 Eigenvalues --- 0.05721 0.05836 0.06259 0.06422 0.06520 Eigenvalues --- 0.06942 0.08225 0.08298 0.09334 0.12526 Eigenvalues --- 0.14469 0.15112 0.15420 0.15976 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16010 Eigenvalues --- 0.16045 0.16079 0.16210 0.16777 0.17712 Eigenvalues --- 0.17933 0.18839 0.19960 0.22010 0.22225 Eigenvalues --- 0.22733 0.23075 0.23265 0.24035 0.24128 Eigenvalues --- 0.24538 0.24631 0.24788 0.24971 0.25045 Eigenvalues --- 0.25200 0.25805 0.25847 0.26485 0.27279 Eigenvalues --- 0.27475 0.28347 0.29210 0.29890 0.31120 Eigenvalues --- 0.32391 0.32965 0.34136 0.34457 0.34483 Eigenvalues --- 0.34529 0.34580 0.34853 0.34959 0.35238 Eigenvalues --- 0.35396 0.35422 0.35480 0.35519 0.35577 Eigenvalues --- 0.35625 0.35689 0.35960 0.36028 0.36088 Eigenvalues --- 0.36540 0.41418 0.42226 0.42376 0.42715 Eigenvalues --- 0.43062 0.44472 0.45026 0.45583 0.46391 Eigenvalues --- 0.46642 0.47019 0.47415 0.47609 0.47672 Eigenvalues --- 0.48428 0.49397 0.50066 0.51756 0.52566 Eigenvalues --- 0.53241 0.54059 0.55629 0.56953 0.61323 Eigenvalues --- 0.63723 0.67359 1.26595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.93314805D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91592 0.08408 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 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 -0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 -0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 -0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 -0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 -0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 -0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 -0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 -0.00000 0.00000 2.92362 R18 2.90082 0.00000 -0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 -0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 -0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 -0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 -0.00000 0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 -0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 -0.00000 0.00000 0.00000 2.04883 R32 2.59563 0.00000 -0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 -0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 -0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 -0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 -0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 -0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 -0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 -0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 -0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 -0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 -0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 -0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 -0.00000 0.00000 0.00000 1.79033 A9 1.87326 0.00000 -0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 -0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 -0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 -0.00000 0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 -0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 -0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 -0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 -0.00000 0.00000 -0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 -0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 -0.00000 0.00000 0.00000 1.89249 A25 1.94413 -0.00000 0.00000 -0.00000 0.00000 1.94413 A26 1.90759 0.00000 -0.00000 0.00000 0.00000 1.90759 A27 2.15026 0.00000 0.00000 -0.00000 0.00000 2.15026 A28 2.10414 0.00000 -0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 -0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 -0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 -0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 -0.00000 0.00000 -0.00000 1.89727 A35 1.89204 0.00000 -0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 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1.92886 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 0.00000 1.92353 A58 2.10735 0.00000 -0.00000 0.00000 -0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 0.00000 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 -0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 0.00000 -0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 -0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 0.00000 -0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10012 -0.00000 0.00000 -0.00000 0.00000 2.10012 A71 2.07318 -0.00000 -0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A73 2.07121 -0.00000 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D115 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D116 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 -0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D124 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.887236D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735705 2.573461 2 9 0 -3.567715 -1.080810 1.756217 3 9 0 -7.015163 -1.102654 -1.407342 4 8 0 -0.869541 0.254847 -1.276624 5 7 0 -2.101421 2.039941 0.701067 6 7 0 1.542119 -1.029967 0.243575 7 7 0 -1.792114 2.733229 -0.416275 8 7 0 -3.458199 3.759787 0.705556 9 7 0 8.625543 0.996948 -1.659503 10 6 0 -1.554068 -0.222824 -0.148139 11 6 0 -0.890933 -1.577605 0.259573 12 6 0 -1.412769 0.801641 1.002538 13 6 0 -3.035295 -0.462271 -0.472184 14 6 0 -0.803682 -2.531186 -0.935102 15 6 0 0.471258 -1.400485 0.875062 16 6 0 -3.968250 -0.876547 0.479091 17 6 0 -3.517113 -0.278004 -1.770392 18 6 0 2.642942 -0.980764 1.068927 19 6 0 -5.306170 -1.098206 0.197451 20 6 0 -4.851309 -0.488153 -2.104651 21 6 0 -3.097144 2.664152 1.352014 22 6 0 2.394492 -1.330946 2.373639 23 6 0 -5.726272 -0.895028 -1.109092 24 6 0 3.935805 -0.567073 0.504063 25 6 0 -2.635860 3.752551 -0.368671 26 6 0 5.120703 -0.612675 1.253618 27 6 0 3.993205 -0.111809 -0.821317 28 6 0 6.326431 -0.211299 0.702666 29 6 0 5.194630 0.291242 -1.382649 30 6 0 6.371505 0.245291 -0.622811 31 6 0 7.614132 0.659692 -1.195131 32 1 0 -1.539166 -2.019391 1.023181 33 1 0 -0.350889 1.020551 1.141940 34 1 0 -1.825750 0.413254 1.933570 35 1 0 -0.142107 -2.116915 -1.697055 36 1 0 -1.792069 -2.691349 -1.373495 37 1 0 -0.407287 -3.498340 -0.614855 38 1 0 -1.043318 1.214382 -1.337367 39 1 0 -2.808357 0.031756 -2.530125 40 1 0 -5.993343 -1.417643 0.971674 41 1 0 -5.213277 -0.341952 -3.116039 42 1 0 -3.514945 2.294105 2.278057 43 1 0 3.077212 -1.367802 3.210360 44 1 0 -2.648523 4.514076 -1.136219 45 1 0 5.108000 -0.972479 2.277391 46 1 0 3.076954 -0.079053 -1.400303 47 1 0 7.237926 -0.251421 1.289570 48 1 0 5.229527 0.643729 -2.408143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623866 4.273435 6.295122 0.000000 5 N 5.083523 3.605890 6.202109 2.935192 0.000000 6 N 2.562773 5.329266 8.715381 3.126956 4.786336 7 N 5.943727 4.734911 6.555643 2.780957 1.350842 8 N 7.164146 4.954520 6.384329 4.786940 2.190603 9 N 9.356669 12.831983 15.783016 9.531733 11.033036 10 C 3.868393 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680459 2.958961 6.389107 2.405964 1.448624 13 C 5.015972 2.373148 4.138111 2.419064 2.917139 14 C 3.915311 4.121488 6.391103 2.807660 5.025572 15 C 1.752095 4.146315 7.832277 3.027807 4.299474 16 C 5.225328 1.353958 3.590742 3.736922 3.469903 17 C 6.255215 3.617185 3.612230 2.745428 3.672215 18 C 2.539673 6.249371 9.971246 4.400668 5.636395 19 C 6.528650 2.335011 2.344363 4.866963 4.513536 20 C 7.397160 4.111588 2.355019 4.134266 4.671745 21 C 5.965236 3.795992 6.095387 4.204367 1.343442 22 C 1.713746 5.999308 10.143448 5.147142 5.862901 23 C 7.489790 3.592197 1.339141 4.993808 5.003026 24 C 3.981609 7.624608 11.129421 5.190159 6.579014 25 C 7.083929 5.361426 6.620434 4.022213 2.088780 26 C 4.709849 8.715525 12.433826 6.560316 7.713673 27 C 4.973598 8.046748 11.068394 4.897758 6.640191 28 C 6.084225 9.988001 13.536793 7.477760 8.723346 29 C 6.292201 9.408172 12.289125 6.065207 7.786666 30 C 6.770533 10.305650 13.477215 7.270510 8.761501 31 C 8.196129 11.695020 14.736592 8.493718 9.994629 32 H 2.772039 2.352294 6.060890 3.302977 4.110725 33 H 3.292263 3.891147 7.444420 2.589354 2.073134 34 H 3.408378 2.301765 6.355287 3.353323 2.059409 35 H 4.377553 4.973268 6.953528 2.516182 5.183565 36 H 4.786386 3.942316 5.459469 3.088772 5.175385 37 H 3.819870 4.631926 7.073285 3.839014 5.939216 38 H 5.213666 4.605513 6.405973 0.977034 2.440562 39 H 6.462995 4.493012 4.499415 2.319491 3.869517 40 H 6.929777 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754751 5.470591 42 H 5.868725 3.415429 6.113237 4.877755 2.132966 43 H 2.449010 6.808227 11.101779 6.192162 6.687861 44 H 8.019485 6.365049 7.119600 4.617957 3.129902 45 H 4.442810 8.692031 12.671435 7.061753 7.970898 46 H 4.898035 7.424201 10.143895 3.962525 5.976743 47 H 6.786612 10.847467 14.530949 8.518960 9.634317 48 H 7.114955 9.884705 12.409024 6.215319 8.084515 6 7 8 9 10 6 N 0.000000 7 N 5.070913 0.000000 8 N 6.939621 2.255696 0.000000 9 N 7.609533 10.634279 12.619176 0.000000 10 C 3.223553 2.977720 4.496187 10.363231 0.000000 11 C 2.493973 4.455579 5.939487 10.043629 1.562500 12 C 3.558395 2.426513 3.608685 10.387123 1.547112 13 C 4.667687 3.429263 4.403599 11.811613 1.535048 14 C 3.024189 5.381473 7.022433 10.093700 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556515 16 C 5.517533 4.309030 4.669800 12.910740 2.578574 17 C 5.497029 3.725155 4.736829 12.209909 2.547212 18 C 1.376750 5.972378 7.734907 6.866381 4.435157 19 C 6.848784 5.234992 5.222381 14.210228 3.868332 20 C 6.832543 4.752535 5.280437 13.565737 3.843193 21 C 6.033068 2.198800 1.322379 12.217619 3.600858 22 C 2.313936 6.467520 7.934233 7.778902 4.814398 23 C 7.394418 5.396466 5.486748 14.486447 4.333887 24 C 2.451910 6.674435 8.569342 5.396371 5.539187 25 C 6.379877 1.324081 1.352869 11.665282 4.125836 26 C 3.741736 7.859431 9.644499 4.833329 6.831506 27 C 2.825745 6.459739 8.534871 4.836368 5.589073 28 C 4.875513 8.708218 10.559760 3.510786 7.926303 29 C 4.210824 7.464032 9.553159 3.513664 6.879913 30 C 5.069505 8.536813 10.523275 2.592375 7.953563 31 C 6.464840 9.663521 11.654171 1.162900 9.269893 32 H 3.328823 4.972265 6.097743 10.936929 2.144730 33 H 2.931750 2.727349 4.165240 9.403455 2.158223 34 H 4.035036 3.302301 3.920739 11.067087 2.193609 35 H 2.790003 5.280797 7.162725 9.304259 2.824952 36 H 4.061024 5.508386 6.979656 11.054953 2.766180 37 H 3.260360 6.386676 7.983230 10.143516 3.501704 38 H 3.771069 1.927694 4.060082 9.676669 1.934087 39 H 5.267571 3.577578 4.978969 11.507548 2.704053 40 H 7.580475 6.066833 5.770923 15.048760 4.731673 41 H 7.575997 5.333837 5.874448 13.979524 4.713006 42 H 6.384548 3.228064 2.150396 12.828813 4.008291 43 H 3.357448 7.326751 8.676278 7.751877 5.834316 44 H 7.085317 2.103133 2.148642 11.821530 4.961084 45 H 4.105512 8.282493 9.911850 5.634793 7.129399 46 H 2.441780 5.708333 7.866356 5.657898 4.799474 47 H 5.843156 9.662281 11.438442 3.490120 8.908816 48 H 4.840438 7.591903 9.740714 3.495447 7.202478 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078116 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840867 4.487820 17 C 3.564623 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430594 5.906457 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858859 5.824878 20 C 4.739308 4.810588 2.442033 4.682426 6.167719 21 C 4.904416 2.535390 3.620227 6.122287 5.429756 22 C 3.914605 4.574176 6.191599 4.755698 2.439139 23 C 5.071456 5.093524 2.798980 5.190297 6.527000 24 C 4.937444 5.543383 7.039906 5.328384 3.582639 25 C 5.643583 3.476210 4.234972 6.569861 6.144496 26 C 6.169196 6.689513 8.337944 6.600721 4.730887 27 C 5.212646 5.778009 7.045887 5.373682 4.116127 28 C 7.358904 7.810966 9.438494 7.674808 5.977202 29 C 6.574463 7.043248 8.314349 6.644257 5.501767 30 C 7.539533 7.971587 9.434576 7.699978 6.305959 31 C 8.913909 9.291653 10.732741 9.006049 7.716908 32 H 1.094751 2.823938 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139319 2.570713 34 H 2.763995 1.090055 2.831465 4.235992 3.112288 35 H 2.163328 4.173769 3.550872 1.090814 2.739575 36 H 2.172414 4.241507 2.706799 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774722 3.745171 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154344 5.089974 3.427464 5.639889 6.465345 41 H 5.621765 5.719645 3.427543 5.384585 7.025903 42 H 5.094100 2.876376 3.923199 6.399903 5.613216 43 H 4.949479 5.453520 7.193320 5.796521 3.499383 44 H 6.491990 4.459096 5.035331 7.285575 6.982858 45 H 6.358063 6.877003 8.610095 6.906350 4.863034 46 H 4.554664 5.167869 6.194178 4.613968 3.703123 47 H 8.300483 8.719280 10.425321 8.649507 6.876043 48 H 7.036409 7.468451 8.560283 6.974923 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997603 0.000000 20 C 2.757965 1.391392 8.153408 2.424611 0.000000 21 C 3.749316 4.310693 6.805449 4.513108 4.996264 22 C 6.654343 7.295804 1.373546 8.005633 8.559615 23 C 2.369243 2.387137 8.648403 1.387380 1.386451 24 C 7.910151 7.797608 1.470274 9.262301 9.166515 25 C 4.891065 4.357385 7.234412 5.566048 5.089736 26 C 9.125710 9.157975 2.511752 10.491469 10.523046 27 C 8.103126 7.571871 2.480184 9.406872 8.945055 28 C 10.318576 10.149671 3.780783 11.677297 11.528207 29 C 9.422748 8.738927 3.760231 10.709533 10.101962 30 C 10.458645 9.968728 4.274034 11.783290 11.343956 31 C 11.803161 11.185472 5.703488 13.113493 12.551174 32 H 2.739083 3.840411 4.309393 3.964938 4.806071 33 H 4.138074 4.493651 3.601891 5.471380 5.750680 34 H 2.892992 4.130119 4.760263 4.172762 5.125795 35 H 4.573127 3.844169 4.086318 5.594146 4.999558 36 H 3.385461 2.992914 5.344235 4.165920 3.840261 37 H 4.555324 4.623510 4.298512 5.515392 5.570462 38 H 4.028242 2.921368 4.919088 5.086810 4.241244 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399965 1.084112 42 H 3.673527 4.796425 7.078582 4.364078 5.360500 43 H 7.572298 8.335506 2.219037 8.912429 9.585644 44 H 5.780115 4.911279 7.940751 6.351336 5.550894 45 H 9.253183 9.552979 2.745353 10.620588 10.891497 46 H 7.335054 6.607439 2.664309 8.594664 7.969994 47 H 11.252824 11.181902 4.657736 12.619989 12.558917 48 H 9.759429 8.818164 4.628111 10.992014 10.148720 21 22 23 24 25 21 C 0.000000 22 C 6.867503 0.000000 23 C 5.063311 8.846822 0.000000 24 C 7.786027 2.540563 9.801305 0.000000 25 C 2.087619 7.659416 5.630174 7.912497 0.000000 26 C 8.847615 3.033576 11.104909 1.402817 9.047171 27 C 7.918483 3.774907 9.755229 1.402567 7.686526 28 C 9.873887 4.416549 12.207277 2.425100 9.858121 29 C 9.047795 4.958020 10.988548 2.425083 8.621218 30 C 9.970263 5.223013 12.161127 2.804000 9.669442 31 C 11.190944 6.628981 13.430969 4.233473 10.738303 32 H 4.946817 4.215609 4.831422 5.688060 6.037823 33 H 3.207409 3.818866 6.134439 4.615537 3.868703 34 H 2.649753 4.587629 5.116978 6.016648 4.136121 35 H 6.394346 4.860311 5.746443 4.886338 6.514142 36 H 6.149228 5.780917 4.332970 6.391112 6.576131 37 H 7.005727 4.634507 5.942483 5.357868 7.589636 38 H 3.681413 5.662932 5.141185 5.599653 3.149106 39 H 4.699351 7.278289 3.375277 7.419476 4.306501 40 H 5.019330 8.504634 2.161953 9.976478 6.308734 41 H 5.786033 9.433601 2.144037 9.841825 5.563817 42 H 1.081225 6.933367 5.151050 8.176006 3.147224 43 H 7.604786 1.080540 9.817460 2.949982 8.465617 44 H 3.132855 8.480294 6.223479 8.477144 1.081300 45 H 9.022516 2.738774 11.351464 2.164044 9.449600 46 H 7.295198 4.034306 8.845756 2.145321 6.955696 47 H 10.738629 5.079314 13.199934 3.408909 10.783006 48 H 9.357047 5.899338 11.139338 3.408914 8.699916 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810712 6.135810 8.077100 7.514722 8.391471 33 H 5.711236 4.899772 6.804191 6.136629 6.993279 34 H 7.054649 6.459515 8.268208 7.765175 8.588265 35 H 6.218229 4.678479 7.157655 5.863346 7.011502 36 H 7.681733 6.358327 8.739058 7.596703 8.708118 37 H 6.509756 5.556577 7.608118 6.806755 7.743827 38 H 6.931558 5.233703 7.778657 6.306047 7.511946 39 H 8.809199 7.014405 9.693006 8.088995 9.378343 40 H 11.146725 10.229915 12.381618 11.560012 12.577647 41 H 11.223116 9.490944 12.155840 10.570246 11.864578 42 H 9.169147 8.471532 10.276750 9.657583 10.504978 43 H 2.928295 4.320993 4.264206 5.322745 5.305434 44 H 9.610191 8.100032 10.308272 8.911122 9.992348 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308650 3.266091 0.000000 34 H 9.947908 2.613178 1.780647 0.000000 35 H 8.253527 3.059570 4.236410 4.734749 0.000000 36 H 9.986886 2.501908 4.709842 4.536119 1.776806 37 H 9.053679 2.480242 4.848699 4.879250 1.774771 38 H 8.676367 4.034271 2.581471 3.457316 3.469740 39 H 10.526385 4.294652 4.527794 4.586461 3.524157 40 H 13.934623 4.494936 6.149070 4.652554 6.469008 41 H 13.009058 5.783255 6.605272 6.127334 5.557047 42 H 11.772454 4.907613 3.594990 2.551401 6.828956 43 H 6.640988 5.149686 4.662024 5.370418 5.916748 44 H 10.962747 6.969926 4.761706 5.188189 7.111026 45 H 4.582913 6.844990 5.921223 7.079220 6.683530 46 H 4.601502 5.562980 4.407066 5.949251 3.821425 47 H 2.673087 8.957345 7.696091 9.110805 8.177095 48 H 2.675442 8.042474 6.624660 8.287371 6.081221 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977018 4.810022 0.000000 39 H 3.128248 4.679207 2.436522 0.000000 40 H 4.977233 6.168501 6.063165 4.950504 0.000000 41 H 4.501198 6.270267 4.793163 2.503316 4.298257 42 H 6.415363 7.181845 4.510657 5.360606 4.650394 43 H 6.817140 5.595820 6.657947 8.339775 9.342867 44 H 7.260025 8.336292 3.674932 4.696776 7.128557 45 H 7.993400 6.720376 7.462409 9.316083 11.186728 46 H 5.525594 4.944530 4.318978 5.993802 9.470395 47 H 9.725533 8.521655 8.810697 10.751654 13.286370 48 H 7.841942 7.221238 6.389115 8.062070 11.900640 41 42 43 44 45 41 H 0.000000 42 H 6.239342 0.000000 43 H 10.478926 7.598373 0.000000 44 H 5.837693 4.163681 9.288340 0.000000 45 H 11.662564 9.220941 2.269540 10.095478 0.000000 46 H 8.469993 7.912985 4.787388 7.344907 4.295206 47 H 13.207954 11.094189 4.716703 11.239941 2.456075 48 H 10.513079 10.057335 6.343996 8.869106 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379295553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1309. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1309. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000128 -0.000000925 -0.000000697 2 9 0.000000138 -0.000000841 -0.000000143 3 9 0.000000112 0.000000183 -0.000000133 4 8 -0.000000084 0.000000447 0.000000140 5 7 -0.000000113 -0.000000295 0.000000780 6 7 -0.000000036 -0.000000014 -0.000000403 7 7 -0.000000211 0.000000089 0.000001054 8 7 -0.000000265 -0.000000367 0.000001616 9 7 -0.000000086 0.000001073 0.000000151 10 6 0.000000107 -0.000000019 0.000000019 11 6 0.000000118 -0.000000136 -0.000000493 12 6 0.000000002 -0.000000456 0.000000379 13 6 0.000000105 0.000000047 -0.000000078 14 6 0.000000125 0.000000297 -0.000000883 15 6 0.000000102 -0.000000298 -0.000000462 16 6 -0.000000091 -0.000000414 -0.000000197 17 6 -0.000000133 0.000000471 -0.000000073 18 6 0.000000045 -0.000000259 -0.000000469 19 6 0.000000000 -0.000000329 -0.000000272 20 6 -0.000000097 0.000000492 0.000000081 21 6 -0.000000078 -0.000000719 0.000001184 22 6 0.000000116 -0.000000788 -0.000000430 23 6 0.000000008 0.000000132 -0.000000209 24 6 0.000000085 0.000000021 -0.000000326 25 6 -0.000000011 -0.000000139 0.000001393 26 6 0.000000182 -0.000000219 -0.000000336 27 6 0.000000024 0.000000558 -0.000000199 28 6 0.000000064 0.000000123 -0.000000463 29 6 0.000000173 0.000000791 0.000000134 30 6 0.000000059 0.000000589 -0.000000126 31 6 -0.000000461 0.000000668 0.000000241 32 1 0.000000114 -0.000000465 -0.000000660 33 1 -0.000000055 -0.000000445 0.000000422 34 1 0.000000021 -0.000000815 0.000000256 35 1 0.000000041 0.000000606 -0.000000729 36 1 0.000000083 0.000000414 -0.000000904 37 1 0.000000143 0.000000212 -0.000001240 38 1 -0.000000086 0.000000413 0.000000511 39 1 -0.000000065 0.000000778 0.000000152 40 1 0.000000110 -0.000000657 -0.000000314 41 1 -0.000000056 0.000000877 0.000000092 42 1 -0.000000073 -0.000001012 0.000000998 43 1 0.000000195 -0.000001030 -0.000000525 44 1 -0.000000278 0.000000306 0.000001762 45 1 0.000000092 -0.000000618 -0.000000458 46 1 -0.000000056 0.000000672 -0.000000060 47 1 -0.000000016 -0.000000137 -0.000000283 48 1 -0.000000142 0.000001137 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001762 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000056 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 95 Trust test= 0.00D+00 RLast= 1.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00107 0.00289 0.00304 0.00382 0.00533 Eigenvalues --- 0.00577 0.00958 0.01286 0.01483 0.01512 Eigenvalues --- 0.01804 0.01927 0.02003 0.02052 0.02064 Eigenvalues --- 0.02126 0.02134 0.02163 0.02167 0.02176 Eigenvalues --- 0.02191 0.02201 0.02205 0.02230 0.02244 Eigenvalues --- 0.02250 0.02264 0.02273 0.02292 0.02461 Eigenvalues --- 0.02506 0.02569 0.02873 0.03135 0.03884 Eigenvalues --- 0.04853 0.04920 0.05480 0.05608 0.05649 Eigenvalues --- 0.05707 0.05835 0.06277 0.06405 0.06512 Eigenvalues --- 0.06929 0.08205 0.08291 0.09326 0.12453 Eigenvalues --- 0.14396 0.15026 0.15389 0.15968 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16011 Eigenvalues --- 0.16044 0.16075 0.16200 0.16767 0.17713 Eigenvalues --- 0.17928 0.18837 0.20019 0.22011 0.22229 Eigenvalues --- 0.22730 0.23091 0.23225 0.23995 0.24134 Eigenvalues --- 0.24502 0.24630 0.24784 0.24967 0.25044 Eigenvalues --- 0.25227 0.25802 0.25841 0.26466 0.27246 Eigenvalues --- 0.27445 0.28340 0.29199 0.29874 0.31048 Eigenvalues --- 0.32335 0.32952 0.34155 0.34456 0.34481 Eigenvalues --- 0.34507 0.34571 0.34843 0.34937 0.35226 Eigenvalues --- 0.35395 0.35422 0.35480 0.35517 0.35568 Eigenvalues --- 0.35623 0.35688 0.35958 0.36027 0.36084 Eigenvalues --- 0.36567 0.41368 0.42146 0.42363 0.42839 Eigenvalues --- 0.43052 0.44460 0.44922 0.45589 0.46355 Eigenvalues --- 0.46647 0.46952 0.47394 0.47580 0.47699 Eigenvalues --- 0.48399 0.49399 0.50037 0.51816 0.52529 Eigenvalues --- 0.53260 0.53889 0.55530 0.56962 0.61279 Eigenvalues --- 0.63564 0.67469 1.26467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.83223384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07135079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 -0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 -0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 -0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12353 D3 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.13224 -0.00000 0.00000 -0.00001 -0.00001 3.13223 D5 -2.78680 -0.00000 0.00000 0.00001 0.00001 -2.78679 D6 -0.70751 0.00000 0.00000 0.00001 0.00001 -0.70750 D7 1.41694 0.00000 0.00000 0.00001 0.00001 1.41695 D8 3.10924 0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 D10 -0.99325 0.00000 0.00000 -0.00000 -0.00000 -0.99325 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0.00000 -0.00000 -0.00000 -0.00892 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13419 0.00000 0.00000 0.00001 0.00001 -3.13418 D87 3.13803 -0.00000 0.00000 -0.00001 -0.00001 3.13802 D88 0.00174 -0.00000 0.00000 0.00001 0.00001 0.00175 D89 -3.03680 0.00000 0.00000 0.00010 0.00010 -3.03670 D90 0.10562 0.00000 0.00000 0.00010 0.00010 0.10572 D91 0.11067 0.00000 0.00000 0.00011 0.00011 0.11078 D92 -3.03010 0.00000 0.00000 0.00011 0.00011 -3.02999 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D95 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D100 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 0.00000 0.00000 0.00001 0.00001 -3.13571 D102 0.01444 0.00000 0.00000 0.00002 0.00002 0.01446 D103 0.00506 0.00000 0.00000 0.00001 0.00001 0.00507 D104 -3.12797 0.00000 0.00000 0.00001 0.00001 -3.12795 D105 3.13658 -0.00000 0.00000 -0.00001 -0.00001 3.13657 D106 -0.00305 -0.00000 0.00000 -0.00001 -0.00001 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00001 -0.00001 -0.00423 D108 3.13934 0.00000 0.00000 -0.00001 -0.00001 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 0.00000 0.00000 -0.00001 -0.00001 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00001 -0.00001 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00001 -0.00001 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000473 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-3.509113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735726 2.573469 2 9 0 -3.567714 -1.080788 1.756232 3 9 0 -7.015172 -1.102650 -1.407315 4 8 0 -0.869541 0.254808 -1.276639 5 7 0 -2.101396 2.039943 0.701028 6 7 0 1.542111 -1.029976 0.243584 7 7 0 -1.792080 2.733211 -0.416325 8 7 0 -3.458150 3.759808 0.705493 9 7 0 8.625514 0.997032 -1.659478 10 6 0 -1.554067 -0.222841 -0.148144 11 6 0 -0.890939 -1.577619 0.259587 12 6 0 -1.412757 0.801641 1.002517 13 6 0 -3.035297 -0.462282 -0.472180 14 6 0 -0.803694 -2.531218 -0.935075 15 6 0 0.471253 -1.400498 0.875073 16 6 0 -3.968251 -0.876540 0.479105 17 6 0 -3.517118 -0.278030 -1.770389 18 6 0 2.642937 -0.980776 1.068932 19 6 0 -5.306174 -1.098192 0.197473 20 6 0 -4.851317 -0.488174 -2.104640 21 6 0 -3.097109 2.664178 1.351967 22 6 0 2.394493 -1.330964 2.373644 23 6 0 -5.726279 -0.895029 -1.109072 24 6 0 3.935796 -0.567074 0.504068 25 6 0 -2.635812 3.752546 -0.368734 26 6 0 5.120715 -0.612788 1.253583 27 6 0 3.993170 -0.111683 -0.821269 28 6 0 6.326438 -0.211390 0.702636 29 6 0 5.194590 0.291391 -1.382595 30 6 0 6.371486 0.245332 -0.622796 31 6 0 7.614106 0.659757 -1.195110 32 1 0 -1.539174 -2.019392 1.023202 33 1 0 -0.350875 1.020542 1.141917 34 1 0 -1.825743 0.413271 1.933555 35 1 0 -0.142114 -2.116961 -1.697032 36 1 0 -1.792081 -2.691379 -1.373467 37 1 0 -0.407306 -3.498370 -0.614814 38 1 0 -1.043304 1.214345 -1.337392 39 1 0 -2.808362 0.031715 -2.530127 40 1 0 -5.993347 -1.417614 0.971702 41 1 0 -5.213287 -0.341984 -3.116028 42 1 0 -3.514915 2.294150 2.278015 43 1 0 3.077214 -1.367811 3.210364 44 1 0 -2.648465 4.514059 -1.136293 45 1 0 5.108031 -0.972704 2.277318 46 1 0 3.076903 -0.078845 -1.400226 47 1 0 7.237950 -0.251599 1.289509 48 1 0 5.229467 0.643979 -2.408055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741266 4.679046 0.000000 4 O 4.623878 4.273436 6.295121 0.000000 5 N 5.083544 3.605898 6.202112 2.935190 0.000000 6 N 2.562773 5.329258 8.715379 3.126949 4.786313 7 N 5.943744 4.734920 6.555652 2.780954 1.350842 8 N 7.164168 4.954536 6.384346 4.786938 2.190602 9 N 9.356666 12.831960 15.783007 9.531712 11.032961 10 C 3.868403 2.901292 5.673028 1.403647 2.478074 11 C 2.836042 3.106752 6.364777 2.391284 3.840160 12 C 3.680479 2.958963 6.389106 2.405964 1.448624 13 C 5.015979 2.373149 4.138110 2.419064 2.917142 14 C 3.915301 4.121490 6.391109 2.807658 5.025572 15 C 1.752094 4.146312 7.832277 3.027810 4.299471 16 C 5.225332 1.353957 3.590742 3.736923 3.469909 17 C 6.255221 3.617186 3.612230 2.745426 3.672216 18 C 2.539673 6.249365 9.971245 4.400667 5.636381 19 C 6.528654 2.335011 2.344363 4.866963 4.513542 20 C 7.397165 4.111589 2.355019 4.134265 4.671747 21 C 5.965260 3.796007 6.095395 4.204366 1.343442 22 C 1.713746 5.999308 10.143450 5.147150 5.862906 23 C 7.489793 3.592197 1.339141 4.993807 5.003030 24 C 3.981608 7.624597 11.129418 5.190152 6.578983 25 C 7.083948 5.361440 6.620451 4.022210 2.088780 26 C 4.709849 8.715530 12.433829 6.560329 7.713700 27 C 4.973596 8.046716 11.068381 4.897717 6.640076 28 C 6.084224 9.988001 13.536795 7.477766 8.723353 29 C 6.292198 9.408139 12.289111 6.065167 7.786548 30 C 6.770531 10.305632 13.477208 7.270493 8.761442 31 C 8.196126 11.695000 14.736584 8.493698 9.994560 32 H 2.772038 2.352293 6.060889 3.302978 4.110728 33 H 3.292282 3.891147 7.444420 2.589358 2.073134 34 H 3.408401 2.301764 6.355282 3.353324 2.059410 35 H 4.377542 4.973270 6.953538 2.516181 5.183563 36 H 4.786378 3.942320 5.459476 3.088765 5.175385 37 H 3.819853 4.631926 7.073289 3.839013 5.939216 38 H 5.213678 4.605517 6.405978 0.977034 2.440559 39 H 6.463001 4.493011 4.499416 2.319489 3.869515 40 H 6.929779 2.571504 2.608266 5.839984 5.212988 41 H 8.352818 5.195446 2.597133 4.754750 5.470591 42 H 5.868752 3.415443 6.113241 4.877755 2.132967 43 H 2.449012 6.808227 11.101781 6.192170 6.687866 44 H 8.019502 6.365064 7.119621 4.617953 3.129902 45 H 4.442810 8.692051 12.671442 7.061782 7.970982 46 H 4.898031 7.424153 10.143875 3.962451 5.976563 47 H 6.786613 10.847477 14.530954 8.518977 9.634358 48 H 7.114952 9.884660 12.409004 6.215260 8.084347 6 7 8 9 10 6 N 0.000000 7 N 5.070886 0.000000 8 N 6.939596 2.255696 0.000000 9 N 7.609533 10.634191 12.619070 0.000000 10 C 3.223544 2.977720 4.496190 10.363208 0.000000 11 C 2.493973 4.455578 5.939490 10.043631 1.562500 12 C 3.558376 2.426513 3.608685 10.387072 1.547111 13 C 4.667682 3.429269 4.403608 11.811595 1.535048 14 C 3.024196 5.381470 7.022436 10.093724 2.551651 15 C 1.297229 4.886506 6.488276 8.869277 2.556515 16 C 5.517527 4.309039 4.669816 12.910721 2.578575 17 C 5.497026 3.725160 4.736835 12.209897 2.547213 18 C 1.376749 5.972359 7.734888 6.866380 4.435153 19 C 6.848780 5.235002 5.222398 14.210213 3.868333 20 C 6.832541 4.752542 5.280447 13.565727 3.843193 21 C 6.033046 2.198800 1.322379 12.217531 3.600860 22 C 2.313937 6.467522 7.934237 7.778898 4.814403 23 C 7.394416 5.396476 5.486763 14.486435 4.333887 24 C 2.451910 6.674397 8.569301 5.396370 5.539176 25 C 6.379850 1.324081 1.352869 11.665176 4.125837 26 C 3.741731 7.859455 9.644527 4.833328 6.831516 27 C 2.825750 6.459607 8.534729 4.836368 5.589033 28 C 4.875510 8.708220 10.559762 3.510785 7.926306 29 C 4.210828 7.463895 9.553007 3.513663 6.879875 30 C 5.069505 8.536743 10.523195 2.592374 7.953544 31 C 6.464841 9.663440 11.654075 1.162900 9.269871 32 H 3.328824 4.972267 6.097751 10.936931 2.144730 33 H 2.931727 2.727347 4.165237 9.403399 2.158224 34 H 4.035022 3.302301 3.920740 11.067042 2.193608 35 H 2.790007 5.280792 7.162725 9.304282 2.824952 36 H 4.061028 5.508384 6.979662 11.054975 2.766179 37 H 3.260375 6.386674 7.983233 10.143560 3.501704 38 H 3.771052 1.927689 4.060079 9.676622 1.934087 39 H 5.267568 3.577579 4.978970 11.507536 2.704052 40 H 7.580471 6.066844 5.770944 15.048744 4.731674 41 H 7.575997 5.333843 5.874456 13.979518 4.713006 42 H 6.384531 3.228065 2.150396 12.828732 4.008294 43 H 3.357449 7.326751 8.676280 7.751868 5.834321 44 H 7.085288 2.103133 2.148642 11.821412 4.961086 45 H 4.105501 8.282575 9.911950 5.634794 7.129425 46 H 2.441791 5.708128 7.866144 5.657898 4.799409 47 H 5.843151 9.662319 11.438488 3.490120 8.908829 48 H 4.840445 7.591707 9.740496 3.495446 7.202424 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078119 0.000000 15 C 1.505245 2.900888 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840871 4.487819 17 C 3.564624 3.644589 1.396942 3.624538 4.915842 18 C 3.674172 4.430584 5.906454 4.277754 2.220351 19 C 4.441622 4.406377 2.451469 4.858864 5.824877 20 C 4.739309 4.810587 2.442033 4.682431 6.167720 21 C 4.904419 2.535390 3.620232 6.122291 5.429754 22 C 3.914606 4.574182 6.191602 4.755694 2.439140 23 C 5.071457 5.093523 2.798980 5.190302 6.527000 24 C 4.937444 5.543361 7.039899 5.328392 3.582639 25 C 5.643583 3.476210 4.234981 6.569862 6.144491 26 C 6.169190 6.689536 8.337951 6.600698 4.730883 27 C 5.212652 5.777924 7.045859 5.373733 4.116129 28 C 7.358900 7.810973 9.438497 7.674795 5.977199 29 C 6.574468 7.043164 8.314320 6.644307 5.501770 30 C 7.539534 7.971547 9.434562 7.699997 6.305959 31 C 8.913910 9.291607 10.732725 9.006070 7.716908 32 H 1.094751 2.823940 2.626621 2.153542 2.108741 33 H 2.796537 1.093134 3.465573 4.139316 2.570708 34 H 2.763995 1.090055 2.831461 4.235993 3.112287 35 H 2.163327 4.173768 3.550877 1.090814 2.739573 36 H 2.172414 4.241506 2.706802 1.093046 3.441654 37 H 2.165124 4.702849 4.018023 1.093194 2.718951 38 H 3.220035 2.404578 2.743666 3.774721 3.745169 39 H 3.748196 3.875574 2.128539 3.623743 4.939888 40 H 5.154345 5.089975 3.427464 5.639894 6.465344 41 H 5.621767 5.719644 3.427543 5.384591 7.025904 42 H 5.094105 2.876378 3.923204 6.399910 5.613217 43 H 4.949479 5.453526 7.193323 5.796518 3.499384 44 H 6.491989 4.459096 5.035341 7.285575 6.982852 45 H 6.358050 6.877070 8.610113 6.906296 4.863025 46 H 4.554676 5.167734 6.194132 4.614058 3.703129 47 H 8.300476 8.719312 10.425331 8.649478 6.876039 48 H 7.036418 7.468333 8.560242 6.974997 6.131836 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638266 6.819228 0.000000 19 C 1.385093 2.783140 7.997599 0.000000 20 C 2.757965 1.391392 8.153407 2.424611 0.000000 21 C 3.749328 4.310696 6.805434 4.513120 4.996269 22 C 6.654344 7.295808 1.373546 8.005634 8.559619 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910143 7.797604 1.470274 9.262295 9.166512 25 C 4.891079 4.357393 7.234391 5.566065 5.089748 26 C 9.125716 9.157981 2.511751 10.491473 10.523051 27 C 8.103099 7.571850 2.480184 9.406850 8.945039 28 C 10.318577 10.149674 3.780782 11.677298 11.528210 29 C 9.422720 8.738906 3.760230 10.709510 10.101946 30 C 10.458630 9.968719 4.274033 11.783278 11.343949 31 C 11.803144 11.185461 5.703487 13.113478 12.551166 32 H 2.739082 3.840410 4.309393 3.964937 4.806070 33 H 4.138073 4.493651 3.601876 5.471380 5.750681 34 H 2.892988 4.130114 4.760256 4.172757 5.125790 35 H 4.573133 3.844177 4.086316 5.594153 4.999568 36 H 3.385466 2.992917 5.344236 4.165927 3.840266 37 H 4.555325 4.623513 4.298519 5.515394 5.570466 38 H 4.028247 2.921373 4.919078 5.086816 4.241250 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153235 3.866448 8.647871 1.083359 3.410567 41 H 3.841985 2.166063 8.924248 3.399965 1.084112 42 H 3.673536 4.796425 7.078571 4.364087 5.360501 43 H 7.572299 8.335510 2.219036 8.912430 9.585647 44 H 5.780130 4.911288 7.940728 6.351355 5.550909 45 H 9.253200 9.552993 2.745350 10.620601 10.891507 46 H 7.335012 6.607405 2.664310 8.594631 7.969969 47 H 11.252833 11.181912 4.657735 12.619997 12.558924 48 H 9.759390 8.818133 4.628110 10.991982 10.148696 21 22 23 24 25 21 C 0.000000 22 C 6.867509 0.000000 23 C 5.063319 8.846824 0.000000 24 C 7.785993 2.540562 9.801300 0.000000 25 C 2.087619 7.659417 5.630190 7.912455 0.000000 26 C 8.847644 3.033578 11.104912 1.402816 9.047196 27 C 7.918359 3.774902 9.755212 1.402566 7.686381 28 C 9.873893 4.416549 12.207279 2.425100 9.858121 29 C 9.047664 4.958015 10.988530 2.425082 8.621062 30 C 9.970195 5.223010 12.161119 2.803999 9.669359 31 C 11.190864 6.628977 13.430959 4.233472 10.738206 32 H 4.946825 4.215609 4.831422 5.688060 6.037828 33 H 3.207407 3.818871 6.134439 4.615509 3.868701 34 H 2.649755 4.587638 5.116973 6.016630 4.136122 35 H 6.394347 4.860305 5.746452 4.886343 6.514140 36 H 6.149234 5.780914 4.332977 6.391118 6.576134 37 H 7.005731 4.634502 5.942487 5.357886 7.589636 38 H 3.681411 5.662935 5.141191 5.599632 3.149102 39 H 4.699350 7.278294 3.375277 7.419472 4.306503 40 H 5.019344 8.504634 2.161953 9.976471 6.308752 41 H 5.786035 9.433605 2.144036 9.841824 5.563828 42 H 1.081225 6.933376 5.151054 8.175977 3.147224 43 H 7.604791 1.080540 9.817462 2.949979 8.465616 44 H 3.132856 8.480293 6.223498 8.477098 1.081300 45 H 9.022611 2.738780 11.351473 2.164043 9.449692 46 H 7.295010 4.034300 8.845730 2.145321 6.955476 47 H 10.738673 5.079316 13.199941 3.408909 10.783048 48 H 9.356861 5.899332 11.139313 3.408914 8.699692 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401606 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810707 6.135818 8.077097 7.514730 8.391473 33 H 5.711263 4.899669 6.804200 6.136531 6.993232 34 H 7.054674 6.459441 8.268217 7.765100 8.588230 35 H 6.218202 4.678534 7.157638 5.863399 7.011519 36 H 7.681711 6.358371 8.739045 7.596748 8.708134 37 H 6.509724 5.556660 7.608103 6.806837 7.743862 38 H 6.931573 5.233623 7.778659 6.305967 7.511907 39 H 8.809206 7.014385 9.693010 8.088974 9.378334 40 H 11.146729 10.229893 12.381618 11.559989 12.577634 41 H 11.223121 9.490933 12.155843 10.570235 11.864574 42 H 9.169179 8.471419 10.276760 9.657463 10.504917 43 H 2.928300 4.320983 4.264207 5.322735 5.305428 44 H 9.610214 8.099879 10.308269 8.910954 9.992258 45 H 1.085234 3.403750 2.131605 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308597 3.266091 0.000000 34 H 9.947867 2.613181 1.780647 0.000000 35 H 8.253547 3.059570 4.236406 4.734748 0.000000 36 H 9.986906 2.501909 4.709840 4.536119 1.776806 37 H 9.053719 2.480241 4.848696 4.879250 1.774771 38 H 8.676323 4.034272 2.581471 3.457315 3.469738 39 H 10.526374 4.294651 4.527795 4.586456 3.524165 40 H 13.934609 4.494935 6.149070 4.652550 6.469014 41 H 13.009052 5.783254 6.605272 6.127329 5.557058 42 H 11.772381 4.907622 3.594989 2.551404 6.828960 43 H 6.640980 5.149687 4.662027 5.370426 5.916742 44 H 10.962640 6.969930 4.761703 5.188189 7.111023 45 H 4.582914 6.844976 5.921302 7.079288 6.683472 46 H 4.601502 5.562993 4.406904 5.949135 3.821528 47 H 2.673087 8.957339 7.696128 9.110838 8.177062 48 H 2.675441 8.042485 6.624524 8.287267 6.081302 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128247 4.679209 2.436526 0.000000 40 H 4.977241 6.168503 6.063171 4.950503 0.000000 41 H 4.501203 6.270271 4.793168 2.503317 4.298256 42 H 6.415371 7.181851 4.510655 5.360603 4.650405 43 H 6.817139 5.595816 6.657949 8.339779 9.342867 44 H 7.260026 8.336291 3.674928 4.696780 7.128578 45 H 7.993348 6.720295 7.462455 9.316097 11.186740 46 H 5.525672 4.944667 4.318842 5.993767 9.470362 47 H 9.725504 8.521614 8.810719 10.751664 13.286376 48 H 7.842010 7.221356 6.388998 8.062039 11.900608 41 42 43 44 45 41 H 0.000000 42 H 6.239341 0.000000 43 H 10.478930 7.598381 0.000000 44 H 5.837707 4.163681 9.288338 0.000000 45 H 11.662572 9.221037 2.269559 10.095570 0.000000 46 H 8.469975 7.912814 4.787376 7.344676 4.295205 47 H 13.207961 11.094237 4.716708 11.239983 2.456077 48 H 10.513062 10.057164 6.343983 8.868862 4.957935 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740785 0.0627397 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0387340981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2974. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3492 3252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2974. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3391 2822. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000329 -0.000000893 -0.000000415 2 9 0.000000030 -0.000000804 -0.000000491 3 9 -0.000000213 0.000000122 -0.000000258 4 8 0.000000121 0.000000267 0.000000294 5 7 -0.000000036 -0.000000601 0.000001139 6 7 0.000000203 0.000000126 -0.000000481 7 7 -0.000000083 0.000000002 0.000001189 8 7 0.000000047 -0.000000693 0.000001542 9 7 -0.000000063 0.000001031 0.000000127 10 6 -0.000000379 -0.000000018 -0.000000196 11 6 -0.000000035 -0.000000243 -0.000000652 12 6 -0.000000017 -0.000000527 0.000000471 13 6 -0.000000198 -0.000000098 0.000000144 14 6 0.000000009 0.000000369 -0.000000811 15 6 0.000000037 -0.000000397 -0.000000486 16 6 0.000000393 -0.000000242 -0.000000314 17 6 0.000000203 0.000000449 0.000000327 18 6 0.000000199 -0.000000338 -0.000000167 19 6 0.000000282 -0.000000382 0.000000015 20 6 0.000000198 0.000000656 -0.000000270 21 6 -0.000000252 -0.000000299 0.000000757 22 6 0.000000043 -0.000000733 -0.000000759 23 6 -0.000000139 0.000000047 0.000000107 24 6 -0.000000059 -0.000000019 -0.000000184 25 6 -0.000000628 0.000000349 0.000001574 26 6 -0.000000069 -0.000000195 -0.000000273 27 6 -0.000000002 0.000000421 -0.000000139 28 6 0.000000041 0.000000011 -0.000000030 29 6 -0.000000302 0.000000756 -0.000000212 30 6 -0.000000089 0.000000514 0.000000028 31 6 0.000000162 0.000000895 -0.000000024 32 1 0.000000170 -0.000000399 -0.000000690 33 1 0.000000076 -0.000000460 0.000000414 34 1 0.000000059 -0.000000745 0.000000195 35 1 0.000000083 0.000000607 -0.000000782 36 1 0.000000131 0.000000412 -0.000000884 37 1 0.000000181 0.000000182 -0.000001240 38 1 -0.000000219 0.000000518 0.000000491 39 1 -0.000000147 0.000000795 0.000000044 40 1 0.000000040 -0.000000668 -0.000000311 41 1 -0.000000130 0.000000892 -0.000000051 42 1 0.000000089 -0.000001036 0.000000869 43 1 0.000000059 -0.000001072 -0.000000617 44 1 -0.000000238 0.000000243 0.000001799 45 1 0.000000152 -0.000000509 -0.000000508 46 1 -0.000000028 0.000000666 -0.000000109 47 1 0.000000079 -0.000000105 -0.000000227 48 1 -0.000000091 0.000001144 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000094 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 20 96 DE= 6.28D-11 DEPred=-3.51D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00183 0.00252 0.00326 0.00380 0.00537 Eigenvalues --- 0.00594 0.00962 0.01301 0.01482 0.01543 Eigenvalues --- 0.01806 0.01930 0.02002 0.02053 0.02064 Eigenvalues --- 0.02126 0.02135 0.02164 0.02165 0.02177 Eigenvalues --- 0.02192 0.02202 0.02208 0.02231 0.02244 Eigenvalues --- 0.02258 0.02266 0.02284 0.02292 0.02454 Eigenvalues --- 0.02507 0.02569 0.02873 0.03158 0.03901 Eigenvalues --- 0.04884 0.04922 0.05490 0.05616 0.05663 Eigenvalues --- 0.05734 0.05840 0.06337 0.06419 0.06523 Eigenvalues --- 0.06956 0.08226 0.08293 0.09356 0.12512 Eigenvalues --- 0.14585 0.15136 0.15181 0.15966 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16010 Eigenvalues --- 0.16043 0.16086 0.16226 0.16734 0.17652 Eigenvalues --- 0.17897 0.18785 0.20305 0.22004 0.22218 Eigenvalues --- 0.22707 0.23034 0.23299 0.24081 0.24139 Eigenvalues --- 0.24452 0.24627 0.24809 0.24955 0.25042 Eigenvalues --- 0.25185 0.25792 0.25860 0.26445 0.27186 Eigenvalues --- 0.27413 0.28337 0.29208 0.29898 0.31051 Eigenvalues --- 0.32378 0.32954 0.33996 0.34446 0.34474 Eigenvalues --- 0.34516 0.34559 0.34838 0.34995 0.35245 Eigenvalues --- 0.35389 0.35413 0.35468 0.35520 0.35573 Eigenvalues --- 0.35608 0.35690 0.35965 0.36000 0.36083 Eigenvalues --- 0.36494 0.41511 0.41965 0.42420 0.42947 Eigenvalues --- 0.43109 0.44396 0.44972 0.45539 0.46355 Eigenvalues --- 0.46611 0.46840 0.47393 0.47630 0.47699 Eigenvalues --- 0.48441 0.49349 0.49905 0.51424 0.52723 Eigenvalues --- 0.53307 0.54117 0.55860 0.56895 0.60988 Eigenvalues --- 0.63667 0.67283 1.26894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.03612871D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83427427D-03 Quartic linear search produced a step of -0.82169. Iteration 1 RMS(Cart)= 0.00005455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 -0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 -0.00000 0.00000 -0.00000 2.65251 R6 1.84633 0.00000 -0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 -0.00000 0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 0.00000 2.53874 R10 2.45141 0.00000 -0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 -0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 0.00000 0.00000 -0.00000 0.00000 2.92362 R18 2.90082 -0.00000 -0.00000 0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 -0.00000 0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 -0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R23 2.05991 -0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 -0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 -0.00000 0.00000 2.06134 R27 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 -0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 -0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 -0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 -0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 -0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 -0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 -0.00000 0.00000 -0.00000 2.04336 R43 2.61741 0.00000 -0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 -0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 -0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 -0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 -0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 -0.00000 0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 -0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 -0.00000 0.00000 2.09670 A4 1.90925 -0.00000 -0.00000 0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 -0.00000 0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 -0.00000 0.00000 1.79205 A8 1.79033 0.00000 -0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 -0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 -0.00000 0.00000 -0.00000 1.90506 A11 1.93258 0.00000 0.00000 -0.00000 0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 -0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 -0.00000 0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 -0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 -0.00000 0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 -0.00000 -0.00000 0.00000 -0.00000 1.87781 A24 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 -0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 -0.00000 0.00000 2.10414 A29 2.02876 0.00000 -0.00000 0.00000 0.00000 2.02876 A30 1.92098 0.00000 0.00000 -0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 -0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 -0.00000 0.00000 0.00000 1.89727 A35 1.89204 -0.00000 -0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 -0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 -0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 -0.00000 -0.00000 0.00000 -0.00000 2.08296 A40 2.04138 -0.00000 -0.00000 0.00000 0.00000 2.04138 A41 2.15885 0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 -0.00000 0.00000 0.00000 2.13419 A43 2.05265 0.00000 0.00000 -0.00000 0.00000 2.05265 A44 2.09631 -0.00000 -0.00000 0.00000 -0.00000 2.09631 A45 1.99952 0.00000 -0.00000 0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 -0.00000 0.00000 -0.00000 2.07469 A47 2.20896 0.00000 0.00000 -0.00000 0.00000 2.20897 A48 2.04940 -0.00000 -0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 -0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 -0.00000 0.00000 0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 -0.00000 0.00000 -0.00000 2.14406 A56 2.21025 -0.00000 0.00000 -0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 -0.00000 0.00000 1.92353 A58 2.10735 -0.00000 -0.00000 0.00000 -0.00000 2.10735 A59 2.25229 -0.00000 0.00000 0.00000 0.00000 2.25229 A60 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 0.00000 -0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 -0.00000 0.00000 -0.00000 2.12717 A63 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 0.00000 -0.00000 0.00000 -0.00000 2.07248 A66 2.00425 -0.00000 -0.00000 0.00000 0.00000 2.00425 A67 2.12247 0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 0.00000 -0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 0.00000 2.10985 A70 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07318 -0.00000 -0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 0.00000 2.10899 A73 2.07121 0.00000 -0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 -0.00000 -0.00000 0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 0.00000 2.09232 A76 2.10075 0.00000 -0.00000 0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 -0.00000 -0.00000 0.00000 -0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D1 0.00646 0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.12353 0.00000 0.00000 -0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13223 0.00000 0.00001 0.00000 0.00001 3.13224 D5 -2.78679 -0.00000 -0.00001 0.00000 -0.00001 -2.78680 D6 -0.70750 -0.00000 -0.00001 0.00000 -0.00001 -0.70751 D7 1.41695 -0.00000 -0.00001 0.00000 -0.00001 1.41694 D8 3.10924 -0.00000 -0.00000 0.00000 0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 0.00000 0.00074 D10 -0.99325 -0.00000 0.00000 0.00000 0.00000 -0.99324 D11 1.09056 0.00000 0.00000 0.00000 0.00000 1.09057 D12 -3.13076 -0.00000 0.00000 0.00000 0.00000 -3.13076 D13 2.10733 -0.00000 -0.00000 0.00001 0.00000 2.10734 D14 -2.09204 0.00000 -0.00000 0.00001 0.00000 -2.09204 D15 -0.03018 -0.00000 -0.00000 0.00001 0.00000 -0.03018 D16 -0.00591 -0.00000 -0.00000 0.00000 -0.00000 -0.00591 D17 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D18 -3.10990 -0.00000 0.00000 -0.00000 -0.00000 -3.10990 D19 0.03819 0.00000 0.00000 -0.00000 0.00000 0.03819 D20 -0.00641 -0.00000 -0.00000 -0.00000 -0.00000 -0.00641 D21 -3.12213 -0.00000 -0.00000 0.00000 -0.00000 -3.12213 D22 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D23 -3.13358 -0.00000 -0.00000 0.00000 -0.00000 -3.13358 D24 0.00469 0.00000 -0.00000 0.00000 0.00000 0.00469 D25 3.14103 -0.00000 -0.00000 0.00000 -0.00000 3.14103 D26 0.00813 0.00000 0.00000 -0.00000 0.00000 0.00813 D27 -3.14027 -0.00000 -0.00000 0.00000 -0.00000 -3.14027 D28 -0.00811 -0.00000 -0.00000 0.00000 -0.00000 -0.00811 D29 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D30 -0.90413 -0.00000 -0.00000 0.00001 0.00000 -0.90413 D31 1.26065 0.00000 -0.00000 0.00001 0.00000 1.26065 D32 -2.97321 -0.00000 -0.00000 0.00001 0.00000 -2.97321 D33 -2.97437 -0.00000 -0.00000 0.00000 0.00000 -2.97437 D34 -0.80959 0.00000 -0.00000 0.00001 0.00000 -0.80959 D35 1.23973 -0.00000 -0.00000 0.00001 0.00000 1.23973 D36 1.19204 0.00000 -0.00000 0.00001 0.00000 1.19204 D37 -2.92637 0.00000 -0.00000 0.00001 0.00000 -2.92636 D38 -0.87704 -0.00000 -0.00000 0.00001 0.00000 -0.87704 D39 1.16463 0.00000 0.00000 -0.00000 0.00000 1.16463 D40 -0.91979 0.00000 0.00000 -0.00000 0.00000 -0.91979 D41 -3.01955 0.00000 0.00000 -0.00000 0.00000 -3.01955 D42 -3.06798 0.00000 0.00000 -0.00000 0.00000 -3.06798 D43 1.13079 0.00000 0.00000 -0.00000 0.00000 1.13079 D44 -0.96898 0.00000 0.00000 -0.00000 0.00000 -0.96897 D45 -0.96339 0.00000 0.00000 -0.00000 0.00000 -0.96339 D46 -3.04781 -0.00000 0.00000 -0.00000 0.00000 -3.04780 D47 1.13562 -0.00000 0.00000 -0.00000 0.00000 1.13562 D48 -3.08662 -0.00000 0.00000 0.00000 0.00000 -3.08662 D49 0.06278 -0.00000 0.00000 0.00000 0.00000 0.06278 D50 1.13724 -0.00000 0.00000 0.00000 0.00000 1.13724 D51 -1.99654 -0.00000 0.00000 0.00000 0.00000 -1.99654 D52 -0.97493 0.00000 0.00000 0.00000 0.00000 -0.97493 D53 2.17448 0.00000 0.00000 0.00000 0.00000 2.17448 D54 1.12486 0.00000 -0.00000 0.00000 0.00000 1.12486 D55 -0.97669 0.00000 -0.00000 0.00000 0.00000 -0.97669 D56 -3.06751 0.00000 -0.00000 0.00000 0.00000 -3.06751 D57 -1.06891 -0.00000 -0.00000 0.00000 0.00000 -1.06891 D58 3.11272 -0.00000 -0.00000 0.00000 0.00000 3.11272 D59 1.02191 -0.00000 -0.00000 0.00000 0.00000 1.02191 D60 -3.11860 -0.00000 -0.00000 0.00000 0.00000 -3.11860 D61 1.06304 -0.00000 -0.00000 0.00000 0.00000 1.06304 D62 -1.02778 -0.00000 -0.00000 0.00000 0.00000 -1.02778 D63 1.93913 -0.00000 -0.00002 0.00002 0.00000 1.93913 D64 -1.23010 -0.00000 -0.00002 0.00002 0.00000 -1.23010 D65 -2.16768 -0.00000 -0.00002 0.00002 0.00000 -2.16768 D66 0.94627 -0.00000 -0.00002 0.00002 0.00000 0.94628 D67 -0.09938 -0.00000 -0.00002 0.00002 0.00000 -0.09938 D68 3.01457 -0.00000 -0.00002 0.00002 0.00000 3.01457 D69 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D70 -3.13923 0.00000 0.00000 -0.00000 0.00000 -3.13923 D71 3.13590 -0.00000 -0.00000 -0.00000 -0.00000 3.13590 D72 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D73 3.13851 0.00000 -0.00000 0.00000 -0.00000 3.13851 D74 0.00584 -0.00000 -0.00000 0.00000 -0.00000 0.00584 D75 0.00421 0.00000 -0.00000 0.00000 0.00000 0.00421 D76 -3.12846 -0.00000 -0.00000 0.00000 0.00000 -3.12846 D77 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D79 0.00223 -0.00000 -0.00000 0.00000 -0.00000 0.00223 D80 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D81 -0.00052 -0.00000 -0.00000 -0.00000 -0.00000 -0.00052 D82 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D83 3.13193 -0.00000 -0.00000 0.00000 -0.00000 3.13193 D84 -0.00892 0.00000 0.00000 -0.00000 -0.00000 -0.00892 D85 0.00210 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D86 -3.13418 -0.00000 -0.00001 -0.00000 -0.00001 -3.13419 D87 3.13802 0.00000 0.00001 -0.00000 0.00000 3.13803 D88 0.00175 -0.00000 -0.00001 -0.00000 -0.00001 0.00174 D89 -3.03670 -0.00000 -0.00008 -0.00002 -0.00010 -3.03679 D90 0.10572 -0.00000 -0.00008 -0.00001 -0.00010 0.10562 D91 0.11078 -0.00000 -0.00009 -0.00002 -0.00010 0.11068 D92 -3.02999 -0.00000 -0.00009 -0.00001 -0.00010 -3.03009 D93 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D98 -0.00266 0.00000 0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D100 3.13821 -0.00000 -0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 -0.00000 -0.00001 0.00000 -0.00001 -3.13571 D102 0.01446 -0.00000 -0.00001 -0.00000 -0.00001 0.01444 D103 0.00507 -0.00000 -0.00001 -0.00000 -0.00001 0.00506 D104 -3.12795 -0.00000 -0.00001 -0.00000 -0.00001 -3.12797 D105 3.13657 0.00000 0.00001 -0.00000 0.00001 3.13657 D106 -0.00306 0.00000 0.00001 0.00000 0.00001 -0.00305 D107 -0.00423 0.00000 0.00000 0.00000 0.00001 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00001 3.13934 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 -0.00000 0.00001 0.00000 0.00001 3.13071 D112 -0.00691 0.00000 0.00001 0.00000 0.00001 -0.00691 D113 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 -0.00000 0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00001 3.13656 D120 -0.00337 0.00000 0.00000 -0.00000 0.00000 -0.00336 D121 0.00190 0.00000 -0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 -0.00000 -0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.192168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735751 2.573451 2 9 0 -3.567711 -1.080794 1.756226 3 9 0 -7.015174 -1.102637 -1.407315 4 8 0 -0.869543 0.254822 -1.276640 5 7 0 -2.101397 2.039939 0.701048 6 7 0 1.542112 -1.029972 0.243575 7 7 0 -1.792092 2.733216 -0.416303 8 7 0 -3.458153 3.759803 0.705536 9 7 0 8.625522 0.997014 -1.659478 10 6 0 -1.554067 -0.222836 -0.148147 11 6 0 -0.890939 -1.577618 0.259571 12 6 0 -1.412754 0.801636 1.002523 13 6 0 -3.035297 -0.462275 -0.472182 14 6 0 -0.803693 -2.531205 -0.935099 15 6 0 0.471253 -1.400503 0.875059 16 6 0 -3.968251 -0.876538 0.479101 17 6 0 -3.517120 -0.278016 -1.770390 18 6 0 2.642937 -0.980780 1.068925 19 6 0 -5.306174 -1.098189 0.197469 20 6 0 -4.851320 -0.488158 -2.104641 21 6 0 -3.097106 2.664168 1.351999 22 6 0 2.394491 -1.330986 2.373632 23 6 0 -5.726281 -0.895018 -1.109074 24 6 0 3.935797 -0.567074 0.504066 25 6 0 -2.635825 3.752549 -0.368698 26 6 0 5.120697 -0.612688 1.253617 27 6 0 3.993191 -0.111782 -0.821305 28 6 0 6.326423 -0.211295 0.702670 29 6 0 5.194613 0.291287 -1.382631 30 6 0 6.371491 0.245323 -0.622797 31 6 0 7.614113 0.659743 -1.195110 32 1 0 -1.539174 -2.019397 1.023181 33 1 0 -0.350872 1.020537 1.141919 34 1 0 -1.825736 0.413257 1.933559 35 1 0 -0.142113 -2.116942 -1.697053 36 1 0 -1.792080 -2.691361 -1.373494 37 1 0 -0.407307 -3.498361 -0.614847 38 1 0 -1.043313 1.214359 -1.337387 39 1 0 -2.808366 0.031734 -2.530128 40 1 0 -5.993345 -1.417615 0.971698 41 1 0 -5.213292 -0.341962 -3.116027 42 1 0 -3.514903 2.294133 2.278048 43 1 0 3.077213 -1.367853 3.210351 44 1 0 -2.648485 4.514068 -1.136252 45 1 0 5.107998 -0.972515 2.277383 46 1 0 3.076938 -0.079017 -1.400287 47 1 0 7.237919 -0.251426 1.289571 48 1 0 5.229506 0.643795 -2.408116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434420 0.000000 3 F 8.741262 4.679046 0.000000 4 O 4.623882 4.273436 6.295121 0.000000 5 N 5.083547 3.605892 6.202111 2.935192 0.000000 6 N 2.562773 5.329257 8.715381 3.126952 4.786313 7 N 5.943752 4.734911 6.555644 2.780955 1.350842 8 N 7.164169 4.954527 6.384345 4.786942 2.190603 9 N 9.356668 12.831962 15.783013 9.531720 11.032977 10 C 3.868404 2.901291 5.673028 1.403647 2.478075 11 C 2.836042 3.106754 6.364776 2.391284 3.840160 12 C 3.680481 2.958961 6.389107 2.405965 1.448624 13 C 5.015978 2.373149 4.138110 2.419064 2.917141 14 C 3.915299 4.121495 6.391110 2.807657 5.025572 15 C 1.752094 4.146311 7.832276 3.027812 4.299471 16 C 5.225330 1.353957 3.590742 3.736923 3.469905 17 C 6.255220 3.617185 3.612230 2.745427 3.672218 18 C 2.539673 6.249362 9.971245 4.400671 5.636380 19 C 6.528650 2.335011 2.344363 4.866963 4.513538 20 C 7.397163 4.111589 2.355019 4.134265 4.671748 21 C 5.965259 3.795999 6.095400 4.204370 1.343442 22 C 1.713746 5.999303 10.143447 5.147154 5.862908 23 C 7.489790 3.592197 1.339141 4.993808 5.003029 24 C 3.981609 7.624595 11.129420 5.190157 6.578985 25 C 7.083954 5.361429 6.620443 4.022214 2.088780 26 C 4.709849 8.715513 12.433824 6.560317 7.713651 27 C 4.973598 8.046732 11.068393 4.897746 6.640141 28 C 6.084225 9.987987 13.536792 7.477758 8.723314 29 C 6.292201 9.408154 12.289123 6.065193 7.786609 30 C 6.770533 10.305633 13.477213 7.270500 8.761452 31 C 8.196128 11.695001 14.736589 8.493706 9.994574 32 H 2.772036 2.352295 6.060886 3.302977 4.110727 33 H 3.292289 3.891146 7.444420 2.589356 2.073134 34 H 3.408398 2.301763 6.355285 3.353324 2.059410 35 H 4.377541 4.973274 6.953541 2.516181 5.183565 36 H 4.786376 3.942326 5.459478 3.088763 5.175384 37 H 3.819850 4.631929 7.073288 3.839012 5.939216 38 H 5.213686 4.605514 6.405973 0.977035 2.440562 39 H 6.463001 4.493011 4.499416 2.319490 3.869520 40 H 6.929775 2.571505 2.608265 5.839984 5.212983 41 H 8.352816 5.195446 2.597134 4.754750 5.470594 42 H 5.868746 3.415439 6.113252 4.877758 2.132966 43 H 2.449010 6.808223 11.101778 6.192177 6.687874 44 H 8.019509 6.365052 7.119609 4.617956 3.129902 45 H 4.442810 8.692022 12.671434 7.061758 7.970890 46 H 4.898034 7.424183 10.143894 3.962506 5.976683 47 H 6.786612 10.847454 14.530947 8.518960 9.634290 48 H 7.114955 9.884684 12.409022 6.215299 8.084445 6 7 8 9 10 6 N 0.000000 7 N 5.070891 0.000000 8 N 6.939597 2.255696 0.000000 9 N 7.609533 10.634217 12.619093 0.000000 10 C 3.223544 2.977719 4.496191 10.363213 0.000000 11 C 2.493974 4.455577 5.939490 10.043630 1.562500 12 C 3.558373 2.426513 3.608686 10.387079 1.547111 13 C 4.667683 3.429263 4.403609 11.811601 1.535048 14 C 3.024198 5.381470 7.022438 10.093719 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556516 16 C 5.517527 4.309030 4.669811 12.910726 2.578575 17 C 5.497028 3.725156 4.736841 12.209904 2.547213 18 C 1.376749 5.972366 7.734887 6.866381 4.435153 19 C 6.848780 5.234992 5.222394 14.210217 3.868333 20 C 6.832543 4.752537 5.280452 13.565735 3.843193 21 C 6.033044 2.198800 1.322379 12.217545 3.600861 22 C 2.313937 6.467531 7.934238 7.778901 4.814404 23 C 7.394417 5.396467 5.486763 14.486441 4.333887 24 C 2.451910 6.674408 8.569304 5.396371 5.539178 25 C 6.379854 1.324081 1.352869 11.665206 4.125837 26 C 3.741736 7.859413 9.644467 4.833328 6.831501 27 C 2.825745 6.459686 8.534808 4.836368 5.589056 28 C 4.875514 8.708188 10.559714 3.510785 7.926294 29 C 4.210824 7.463971 9.553084 3.513663 6.879895 30 C 5.069505 8.536764 10.523210 2.592374 7.953548 31 C 6.464840 9.663464 11.654095 1.162900 9.269876 32 H 3.328824 4.972265 6.097749 10.936930 2.144730 33 H 2.931723 2.727350 4.165237 9.403406 2.158223 34 H 4.035015 3.302301 3.920740 11.067045 2.193608 35 H 2.790009 5.280794 7.162730 9.304276 2.824953 36 H 4.061030 5.508380 6.979663 11.054969 2.766178 37 H 3.260378 6.386674 7.983234 10.143552 3.501704 38 H 3.771058 1.927691 4.060084 9.676639 1.934087 39 H 5.267571 3.577579 4.978980 11.507545 2.704053 40 H 7.580471 6.066834 5.770936 15.048748 4.731674 41 H 7.575999 5.333839 5.874464 13.979527 4.713006 42 H 6.384525 3.228064 2.150396 12.828740 4.008296 43 H 3.357449 7.326768 8.676288 7.751875 5.834324 44 H 7.085295 2.103133 2.148642 11.821449 4.961085 45 H 4.105511 8.282489 9.911835 5.634793 7.129399 46 H 2.441780 5.708269 7.866286 5.657898 4.799453 47 H 5.843156 9.662257 11.438402 3.490120 8.908809 48 H 4.840438 7.591827 9.740624 3.495447 7.202456 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078120 0.000000 15 C 1.505245 2.900887 3.871851 2.486091 0.000000 16 C 3.163788 3.101741 1.395334 3.840874 4.487819 17 C 3.564622 3.644591 1.396942 3.624536 4.915841 18 C 3.674173 4.430581 5.906454 4.277755 2.220352 19 C 4.441622 4.406377 2.451469 4.858866 5.824876 20 C 4.739307 4.810589 2.442033 4.682430 6.167720 21 C 4.904418 2.535390 3.620235 6.122293 5.429752 22 C 3.914605 4.574182 6.191601 4.755693 2.439139 23 C 5.071456 5.093524 2.798980 5.190303 6.527000 24 C 4.937444 5.543359 7.039901 5.328394 3.582640 25 C 5.643583 3.476210 4.234977 6.569862 6.144495 26 C 6.169196 6.689495 8.337941 6.600726 4.730887 27 C 5.212647 5.777969 7.045877 5.373701 4.116127 28 C 7.358905 7.810941 9.438489 7.674817 5.977202 29 C 6.574464 7.043204 8.314337 6.644278 5.501768 30 C 7.539534 7.971551 9.434566 7.699994 6.305959 31 C 8.913910 9.291613 10.732730 9.006066 7.716908 32 H 1.094751 2.823940 2.626619 2.153542 2.108741 33 H 2.796537 1.093134 3.465573 4.139315 2.570709 34 H 2.763994 1.090055 2.831463 4.235992 3.112283 35 H 2.163328 4.173767 3.550880 1.090814 2.739573 36 H 2.172414 4.241506 2.706802 1.093046 3.441654 37 H 2.165124 4.702848 4.018023 1.093194 2.718951 38 H 3.220035 2.404580 2.743662 3.774719 3.745174 39 H 3.748194 3.875577 2.128540 3.623739 4.939889 40 H 5.154346 5.089974 3.427464 5.639898 6.465343 41 H 5.621765 5.719646 3.427543 5.384589 7.025904 42 H 5.094104 2.876377 3.923210 6.399912 5.613213 43 H 4.949478 5.453531 7.193324 5.796515 3.499383 44 H 6.491989 4.459096 5.035335 7.285575 6.982857 45 H 6.358062 6.876997 8.610094 6.906349 4.863033 46 H 4.554665 5.167822 6.194166 4.613992 3.703123 47 H 8.300483 8.719260 10.425316 8.649513 6.876043 48 H 7.036411 7.468400 8.560269 6.974948 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638265 6.819229 0.000000 19 C 1.385093 2.783140 7.997598 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749326 4.310704 6.805430 4.513119 4.996277 22 C 6.654341 7.295808 1.373546 8.005631 8.559618 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910143 7.797608 1.470275 9.262295 9.166515 25 C 4.891070 4.357393 7.234397 5.566055 5.089746 26 C 9.125704 9.157975 2.511752 10.491463 10.523047 27 C 8.103115 7.571867 2.480184 9.406864 8.945054 28 C 10.318567 10.149670 3.780783 11.677290 11.528208 29 C 9.422735 8.738922 3.760231 10.709523 10.101960 30 C 10.458633 9.968725 4.274034 11.783281 11.343956 31 C 11.803148 11.185468 5.703488 13.113482 12.551173 32 H 2.739081 3.840406 4.309393 3.964935 4.806066 33 H 4.138073 4.493652 3.601874 5.471380 5.750681 34 H 2.892990 4.130118 4.760248 4.172759 5.125794 35 H 4.573137 3.844178 4.086318 5.594158 4.999570 36 H 3.385470 2.992913 5.344238 4.165931 3.840264 37 H 4.555326 4.623510 4.298521 5.515395 5.570463 38 H 4.028243 2.921369 4.919087 5.086811 4.241245 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647869 1.083359 3.410567 41 H 3.841985 2.166063 8.924250 3.399966 1.084112 42 H 3.673539 4.796437 7.078561 4.364093 5.360514 43 H 7.572297 8.335512 2.219037 8.912427 9.585647 44 H 5.780120 4.911285 7.940737 6.351342 5.550903 45 H 9.253179 9.552981 2.745353 10.620584 10.891499 46 H 7.335041 6.607434 2.664309 8.594655 7.969993 47 H 11.252816 11.181902 4.657736 12.619983 12.558918 48 H 9.759414 8.818157 4.628111 10.992003 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063324 8.846822 0.000000 24 C 7.785991 2.540563 9.801302 0.000000 25 C 2.087619 7.659425 5.630183 7.912464 0.000000 26 C 8.847585 3.033576 11.104907 1.402817 9.047145 27 C 7.918426 3.774906 9.755225 1.402567 7.686467 28 C 9.873845 4.416549 12.207275 2.425100 9.858082 29 C 9.047728 4.958020 10.988544 2.425083 8.621147 30 C 9.970204 5.223012 12.161124 2.803999 9.669382 31 C 11.190876 6.628980 13.430964 4.233472 10.738233 32 H 4.946823 4.215608 4.831418 5.688061 6.037826 33 H 3.207406 3.818874 6.134439 4.615507 3.868703 34 H 2.649754 4.587632 5.116976 6.016624 4.136122 35 H 6.394351 4.860305 5.746456 4.886345 6.514143 36 H 6.149236 5.780913 4.332979 6.391120 6.576131 37 H 7.005731 4.634500 5.942486 5.357888 7.589636 38 H 3.681415 5.662945 5.141186 5.599642 3.149106 39 H 4.699360 7.278296 3.375277 7.419477 4.306508 40 H 5.019341 8.504630 2.161953 9.976471 6.308740 41 H 5.786045 9.433605 2.144036 9.841828 5.563827 42 H 1.081225 6.933367 5.151065 8.175969 3.147224 43 H 7.604794 1.080540 9.817460 2.949981 8.465632 44 H 3.132856 8.480304 6.223486 8.477112 1.081300 45 H 9.022501 2.738774 11.351462 2.164044 9.449591 46 H 7.295133 4.034306 8.845752 2.145320 6.955627 47 H 10.738591 5.079314 13.199932 3.408909 10.782973 48 H 9.356968 5.899338 11.139332 3.408914 8.699828 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401606 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429474 32 H 6.810713 6.135812 8.077102 7.514724 8.391473 33 H 5.711215 4.899723 6.804162 6.136576 6.993236 34 H 7.054631 6.459477 8.268182 7.765133 8.588229 35 H 6.218231 4.678498 7.157661 5.863367 7.011516 36 H 7.681737 6.358342 8.739066 7.596720 8.708131 37 H 6.509769 5.556611 7.608138 6.806793 7.743858 38 H 6.931553 5.233676 7.778645 6.306016 7.511923 39 H 8.809202 7.014403 9.693008 8.088992 9.378342 40 H 11.146718 10.229906 12.381610 11.560001 12.577637 41 H 11.223120 9.490947 12.155844 10.570249 11.864581 42 H 9.169115 8.471476 10.276706 9.657518 10.504918 43 H 2.928294 4.320993 4.264206 5.322745 5.305433 44 H 9.610166 8.099972 10.308232 8.911048 9.992286 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148800 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308603 3.266093 0.000000 34 H 9.947868 2.613180 1.780647 0.000000 35 H 8.253542 3.059570 4.236404 4.734747 0.000000 36 H 9.986901 2.501909 4.709838 4.536120 1.776806 37 H 9.053713 2.480240 4.848696 4.879248 1.774772 38 H 8.676339 4.034271 2.581473 3.457317 3.469739 39 H 10.526383 4.294647 4.527796 4.586460 3.524164 40 H 13.934612 4.494934 6.149070 4.652552 6.469019 41 H 13.009061 5.783250 6.605273 6.127333 5.557059 42 H 11.772386 4.907621 3.594986 2.551403 6.828963 43 H 6.640986 5.149685 4.662037 5.370425 5.916739 44 H 10.962673 6.969928 4.761706 5.188189 7.111026 45 H 4.582912 6.844989 5.921216 7.079212 6.683525 46 H 4.601502 5.562982 4.407008 5.949207 3.821452 47 H 2.673087 8.957346 7.696067 9.110783 8.177099 48 H 2.675442 8.042476 6.624599 8.287323 6.081247 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977010 4.810020 0.000000 39 H 3.128240 4.679204 2.436523 0.000000 40 H 4.977246 6.168505 6.063166 4.950504 0.000000 41 H 4.501199 6.270267 4.793164 2.503317 4.298256 42 H 6.415375 7.181851 4.510659 5.360616 4.650409 43 H 6.817135 5.595809 6.657963 8.339783 9.342862 44 H 7.260022 8.336292 3.674930 4.696783 7.128563 45 H 7.993398 6.720378 7.462413 9.316088 11.186722 46 H 5.525613 4.944572 4.318940 5.993798 9.470385 47 H 9.725538 8.521671 8.810689 10.751657 13.286362 48 H 7.841963 7.221283 6.389073 8.062065 11.900628 41 42 43 44 45 41 H 0.000000 42 H 6.239357 0.000000 43 H 10.478931 7.598377 0.000000 44 H 5.837703 4.163681 9.288357 0.000000 45 H 11.662568 9.220923 2.269540 10.095470 0.000000 46 H 8.469995 7.912924 4.787388 7.344836 4.295206 47 H 13.207958 11.094150 4.716702 11.239908 2.456075 48 H 10.513081 10.057258 6.343995 8.869013 4.957935 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740786 0.0627396 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383313382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000003 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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2615. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2615. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2349 1733. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000248 -0.000000897 -0.000000505 2 9 0.000000130 -0.000000854 -0.000000159 3 9 0.000000005 0.000000164 -0.000000208 4 8 -0.000000068 0.000000445 0.000000315 5 7 0.000000136 -0.000000329 0.000000607 6 7 -0.000000047 -0.000000104 -0.000000229 7 7 -0.000000394 0.000000112 0.000001447 8 7 -0.000000226 -0.000000364 0.000001474 9 7 -0.000000219 0.000000981 0.000000212 10 6 -0.000000093 0.000000064 -0.000000127 11 6 0.000000191 -0.000000207 -0.000000600 12 6 -0.000000015 -0.000000438 0.000000345 13 6 0.000000059 -0.000000066 0.000000216 14 6 0.000000009 0.000000373 -0.000000779 15 6 0.000000053 -0.000000275 -0.000000695 16 6 0.000000205 -0.000000292 -0.000000406 17 6 -0.000000093 0.000000489 -0.000000044 18 6 0.000000385 -0.000000266 -0.000000216 19 6 -0.000000135 -0.000000361 -0.000000389 20 6 0.000000053 0.000000561 -0.000000073 21 6 -0.000000125 -0.000000673 0.000001065 22 6 0.000000018 -0.000000663 -0.000000753 23 6 -0.000000001 0.000000056 0.000000138 24 6 -0.000000063 -0.000000025 -0.000000281 25 6 0.000000007 -0.000000114 0.000001285 26 6 -0.000000159 -0.000000248 -0.000000435 27 6 -0.000000048 0.000000486 0.000000102 28 6 -0.000000043 -0.000000042 -0.000000011 29 6 -0.000000447 0.000000759 -0.000000186 30 6 -0.000000255 0.000000431 0.000000149 31 6 0.000000677 0.000001093 -0.000000298 32 1 0.000000116 -0.000000470 -0.000000637 33 1 -0.000000020 -0.000000467 0.000000402 34 1 0.000000018 -0.000000782 0.000000278 35 1 0.000000073 0.000000603 -0.000000764 36 1 0.000000077 0.000000378 -0.000000934 37 1 0.000000192 0.000000161 -0.000001280 38 1 -0.000000115 0.000000406 0.000000509 39 1 -0.000000108 0.000000803 0.000000098 40 1 0.000000133 -0.000000654 -0.000000288 41 1 -0.000000059 0.000000883 0.000000058 42 1 -0.000000081 -0.000001082 0.000001089 43 1 0.000000128 -0.000001029 -0.000000570 44 1 -0.000000324 0.000000320 0.000001822 45 1 0.000000158 -0.000000625 -0.000000442 46 1 -0.000000027 0.000000697 -0.000000112 47 1 0.000000143 -0.000000140 -0.000000234 48 1 -0.000000047 0.000001203 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001822 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000734 RMS 0.000000080 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 97 DE= -5.73D-11 DEPred=-3.19D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00149 0.00237 0.00305 0.00370 0.00532 Eigenvalues --- 0.00566 0.00959 0.01284 0.01486 0.01532 Eigenvalues --- 0.01799 0.01931 0.01999 0.02053 0.02064 Eigenvalues --- 0.02126 0.02135 0.02163 0.02165 0.02177 Eigenvalues --- 0.02192 0.02202 0.02207 0.02230 0.02243 Eigenvalues --- 0.02257 0.02266 0.02283 0.02291 0.02461 Eigenvalues --- 0.02506 0.02572 0.02873 0.03138 0.03902 Eigenvalues --- 0.04862 0.04919 0.05472 0.05608 0.05637 Eigenvalues --- 0.05704 0.05830 0.06279 0.06394 0.06521 Eigenvalues --- 0.06939 0.08201 0.08295 0.09325 0.12455 Eigenvalues --- 0.14485 0.14906 0.15299 0.15955 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16012 Eigenvalues --- 0.16042 0.16078 0.16187 0.16695 0.17675 Eigenvalues --- 0.17941 0.18761 0.20228 0.22003 0.22181 Eigenvalues --- 0.22659 0.22998 0.23258 0.24012 0.24109 Eigenvalues --- 0.24469 0.24634 0.24774 0.24959 0.25065 Eigenvalues --- 0.25109 0.25809 0.25843 0.26488 0.27171 Eigenvalues --- 0.27424 0.28345 0.29154 0.29880 0.30799 Eigenvalues --- 0.32334 0.32894 0.34073 0.34437 0.34481 Eigenvalues --- 0.34504 0.34577 0.34822 0.34910 0.35241 Eigenvalues --- 0.35398 0.35413 0.35477 0.35523 0.35532 Eigenvalues --- 0.35607 0.35689 0.35960 0.35966 0.36054 Eigenvalues --- 0.36500 0.41454 0.42279 0.42407 0.42693 Eigenvalues --- 0.43097 0.44481 0.44877 0.45404 0.46329 Eigenvalues --- 0.46516 0.46689 0.47363 0.47589 0.47748 Eigenvalues --- 0.48392 0.49370 0.50094 0.51319 0.52512 Eigenvalues --- 0.53366 0.53931 0.55790 0.56924 0.60786 Eigenvalues --- 0.63338 0.67306 1.26630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-6.24427960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59915 0.40085 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 -0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 -0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 -0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 -0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 -0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 -0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 -0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 -0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 -0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 -0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 -0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 -0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 -0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 -0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 -0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 -0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 -0.00000 0.00000 -0.00000 2.04725 R36 2.62001 0.00000 -0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 -0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 0.00000 2.04192 R40 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 -0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 -0.00000 0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 -0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 -0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 0.00000 1.87282 A3 2.09670 0.00000 -0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 -0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 -0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 0.00000 1.79033 A9 1.87326 -0.00000 -0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 0.00000 -0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 -0.00000 0.00000 0.00000 1.92669 A15 1.93971 -0.00000 -0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 -0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 -0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 0.00000 -0.00000 0.00000 0.00000 1.94413 A26 1.90759 -0.00000 -0.00000 0.00000 -0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 -0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 -0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 -0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 0.00000 1.90066 A34 1.89727 -0.00000 -0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 -0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.300019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735698 2.573467 2 9 0 -3.567714 -1.080801 1.756222 3 9 0 -7.015162 -1.102664 -1.407337 4 8 0 -0.869541 0.254841 -1.276626 5 7 0 -2.101421 2.039945 0.701056 6 7 0 1.542118 -1.029965 0.243579 7 7 0 -1.792114 2.733227 -0.416290 8 7 0 -3.458200 3.759790 0.705533 9 7 0 8.625541 0.996957 -1.659499 10 6 0 -1.554068 -0.222825 -0.148139 11 6 0 -0.890933 -1.577603 0.259579 12 6 0 -1.412769 0.801647 1.002533 13 6 0 -3.035295 -0.462273 -0.472182 14 6 0 -0.803682 -2.531190 -0.935091 15 6 0 0.471258 -1.400481 0.875068 16 6 0 -3.968249 -0.876545 0.479095 17 6 0 -3.517112 -0.278014 -1.770392 18 6 0 2.642943 -0.980763 1.068930 19 6 0 -5.306170 -1.098205 0.197457 20 6 0 -4.851309 -0.488165 -2.104650 21 6 0 -3.097145 2.664159 1.351998 22 6 0 2.394494 -1.330943 2.373643 23 6 0 -5.726272 -0.895035 -1.109088 24 6 0 3.935806 -0.567074 0.504065 25 6 0 -2.635861 3.752549 -0.368692 26 6 0 5.120712 -0.612728 1.253602 27 6 0 3.993195 -0.111758 -0.821298 28 6 0 6.326440 -0.211349 0.702650 29 6 0 5.194620 0.291297 -1.382629 30 6 0 6.371504 0.245295 -0.622808 31 6 0 7.614130 0.659699 -1.195127 32 1 0 -1.539166 -2.019386 1.023189 33 1 0 -0.350889 1.020557 1.141934 34 1 0 -1.825750 0.413264 1.933567 35 1 0 -0.142108 -2.116921 -1.697046 36 1 0 -1.792069 -2.691356 -1.373483 37 1 0 -0.407286 -3.498342 -0.614840 38 1 0 -1.043318 1.214376 -1.337374 39 1 0 -2.808358 0.031743 -2.530126 40 1 0 -5.993342 -1.417639 0.971681 41 1 0 -5.213277 -0.341970 -3.116038 42 1 0 -3.514946 2.294116 2.278042 43 1 0 3.077214 -1.367793 3.210364 44 1 0 -2.648524 4.514069 -1.136245 45 1 0 5.108017 -0.972579 2.277359 46 1 0 3.076937 -0.078963 -1.400270 47 1 0 7.237943 -0.251513 1.289541 48 1 0 5.229509 0.643825 -2.408108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741263 4.679047 0.000000 4 O 4.623868 4.273435 6.295122 0.000000 5 N 5.083528 3.605890 6.202110 2.935191 0.000000 6 N 2.562773 5.329264 8.715380 3.126955 4.786335 7 N 5.943732 4.734910 6.555644 2.780956 1.350842 8 N 7.164152 4.954519 6.384329 4.786939 2.190603 9 N 9.356668 12.831980 15.783016 9.531732 11.033030 10 C 3.868395 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840161 12 C 3.680463 2.958960 6.389107 2.405963 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917139 14 C 3.915310 4.121488 6.391102 2.807660 5.025572 15 C 1.752095 4.146314 7.832276 3.027807 4.299475 16 C 5.225328 1.353958 3.590743 3.736922 3.469903 17 C 6.255216 3.617185 3.612230 2.745428 3.672215 18 C 2.539673 6.249371 9.971246 4.400670 5.636399 19 C 6.528651 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965242 3.795992 6.095387 4.204367 1.343442 22 C 1.713746 5.999309 10.143448 5.147144 5.862907 23 C 7.489790 3.592197 1.339141 4.993809 5.003026 24 C 3.981608 7.624606 11.129421 5.190160 6.579016 25 C 7.083935 5.361425 6.620434 4.022212 2.088780 26 C 4.709848 8.715531 12.433828 6.560325 7.713701 27 C 4.973597 8.046738 11.068390 4.897746 6.640160 28 C 6.084225 9.988006 13.536796 7.477768 8.723369 29 C 6.292200 9.408163 12.289122 6.065196 7.786637 30 C 6.770532 10.305648 13.477215 7.270509 8.761497 31 C 8.196128 11.695018 14.736592 8.493717 9.994624 32 H 2.772039 2.352294 6.060889 3.302977 4.110726 33 H 3.292268 3.891147 7.444420 2.589354 2.073134 34 H 3.408383 2.301765 6.355287 3.353323 2.059409 35 H 4.377552 4.973267 6.953526 2.516181 5.183564 36 H 4.786385 3.942316 5.459468 3.088772 5.175385 37 H 3.819867 4.631927 7.073284 3.839013 5.939217 38 H 5.213670 4.605513 6.405973 0.977034 2.440561 39 H 6.462997 4.493011 4.499415 2.319492 3.869518 40 H 6.929776 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754752 5.470591 42 H 5.868731 3.415428 6.113235 4.877754 2.132966 43 H 2.449010 6.808228 11.101779 6.192164 6.687866 44 H 8.019490 6.365049 7.119601 4.617956 3.129902 45 H 4.442810 8.692043 12.671439 7.061768 7.970948 46 H 4.898033 7.424184 10.143888 3.962499 5.976682 47 H 6.786613 10.847476 14.530953 8.518973 9.634355 48 H 7.114954 9.884691 12.409018 6.215301 8.084465 6 7 8 9 10 6 N 0.000000 7 N 5.070912 0.000000 8 N 6.939621 2.255696 0.000000 9 N 7.609534 10.634272 12.619170 0.000000 10 C 3.223552 2.977720 4.496187 10.363230 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562501 12 C 3.558394 2.426513 3.608685 10.387118 1.547112 13 C 4.667687 3.429263 4.403598 11.811612 1.535048 14 C 3.024189 5.381472 7.022432 10.093703 2.551651 15 C 1.297229 4.886512 6.488280 8.869277 2.556516 16 C 5.517532 4.309030 4.669799 12.910738 2.578574 17 C 5.497029 3.725155 4.736827 12.209909 2.547212 18 C 1.376750 5.972381 7.734911 6.866381 4.435158 19 C 6.848783 5.234993 5.222380 14.210227 3.868332 20 C 6.832542 4.752536 5.280436 13.565737 3.843193 21 C 6.033068 2.198800 1.322379 12.217613 3.600857 22 C 2.313936 6.467526 7.934241 7.778901 4.814401 23 C 7.394418 5.396467 5.486747 14.486447 4.333887 24 C 2.451910 6.674437 8.569344 5.396371 5.539187 25 C 6.379877 1.324081 1.352869 11.665276 4.125835 26 C 3.741733 7.859461 9.644534 4.833329 6.831515 27 C 2.825747 6.459704 8.534834 4.836369 5.589062 28 C 4.875512 8.708242 10.559789 3.510786 7.926310 29 C 4.210826 7.463999 9.553123 3.513664 6.879904 30 C 5.069505 8.536810 10.523272 2.592375 7.953562 31 C 6.464841 9.663516 11.654166 1.162900 9.269892 32 H 3.328823 4.972265 6.097743 10.936929 2.144730 33 H 2.931750 2.727349 4.165240 9.403450 2.158223 34 H 4.035035 3.302301 3.920739 11.067083 2.193610 35 H 2.790003 5.280796 7.162723 9.304263 2.824951 36 H 4.061024 5.508386 6.979655 11.054956 2.766181 37 H 3.260360 6.386676 7.983229 10.143520 3.501704 38 H 3.771069 1.927693 4.060081 9.676667 1.934087 39 H 5.267571 3.577579 4.978968 11.507548 2.704054 40 H 7.580474 6.066834 5.770922 15.048758 4.731673 41 H 7.575997 5.333838 5.874447 13.979525 4.713006 42 H 6.384548 3.228064 2.150396 12.828807 4.008290 43 H 3.357448 7.326755 8.676285 7.751874 5.834318 44 H 7.085317 2.103133 2.148642 11.821524 4.961084 45 H 4.105507 8.282545 9.911913 5.634794 7.129415 46 H 2.441785 5.708265 7.866286 5.657898 4.799452 47 H 5.843153 9.662322 11.438492 3.490121 8.908827 48 H 4.840441 7.591846 9.740652 3.495447 7.202462 11 12 13 14 15 11 C 0.000000 12 C 2.546591 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078116 0.000000 15 C 1.505245 2.900891 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840867 4.487820 17 C 3.564622 3.644591 1.396942 3.624532 4.915840 18 C 3.674173 4.430597 5.906457 4.277751 2.220352 19 C 4.441621 4.406377 2.451469 4.858858 5.824877 20 C 4.739307 4.810588 2.442033 4.682424 6.167718 21 C 4.904416 2.535390 3.620226 6.122287 5.429757 22 C 3.914606 4.574180 6.191600 4.755696 2.439139 23 C 5.071455 5.093524 2.798980 5.190295 6.526999 24 C 4.937444 5.543385 7.039906 5.328384 3.582639 25 C 5.643582 3.476210 4.234971 6.569860 6.144497 26 C 6.169193 6.689534 8.337950 6.600707 4.730885 27 C 5.212649 5.777985 7.045879 5.373699 4.116128 28 C 7.358902 7.810982 9.438500 7.674797 5.977201 29 C 6.574465 7.043226 8.314341 6.644272 5.501768 30 C 7.539533 7.971585 9.434575 7.699980 6.305959 31 C 8.913910 9.291650 10.732740 9.006051 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796540 1.093134 3.465572 4.139319 2.570714 34 H 2.763996 1.090055 2.831465 4.235993 3.112289 35 H 2.163328 4.173769 3.550871 1.090814 2.739575 36 H 2.172414 4.241508 2.706799 1.093046 3.441654 37 H 2.165124 4.702850 4.018022 1.093194 2.718949 38 H 3.220035 2.404580 2.743662 3.774722 3.745172 39 H 3.748195 3.875577 2.128540 3.623739 4.939887 40 H 5.154343 5.089974 3.427464 5.639889 6.465344 41 H 5.621764 5.719646 3.427543 5.384583 7.025902 42 H 5.094100 2.876376 3.923198 6.399903 5.613217 43 H 4.949479 5.453524 7.193322 5.796520 3.499384 44 H 6.491989 4.459097 5.035330 7.285574 6.982859 45 H 6.358057 6.877042 8.610105 6.906323 4.863030 46 H 4.554669 5.167823 6.194162 4.614002 3.703125 47 H 8.300479 8.719308 10.425330 8.649489 6.876041 48 H 7.036413 7.468416 8.560271 6.974948 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819229 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424611 0.000000 21 C 3.749315 4.310692 6.805453 4.513107 4.996263 22 C 6.654344 7.295805 1.373545 8.005634 8.559616 23 C 2.369242 2.387137 8.648403 1.387380 1.386452 24 C 7.910151 7.797609 1.470274 9.262301 9.166515 25 C 4.891065 4.357384 7.234416 5.566048 5.089736 26 C 9.125716 9.157980 2.511752 10.491473 10.523050 27 C 8.103118 7.571865 2.480184 9.406866 8.945050 28 C 10.318580 10.149676 3.780782 11.677301 11.528210 29 C 9.422741 8.738922 3.760231 10.709527 10.101958 30 C 10.458643 9.968728 4.274034 11.783289 11.343956 31 C 11.803160 11.185473 5.703488 13.113492 12.551175 32 H 2.739082 3.840410 4.309393 3.964937 4.806069 33 H 4.138073 4.493651 3.601894 5.471380 5.750680 34 H 2.892992 4.130119 4.760265 4.172762 5.125795 35 H 4.573126 3.844167 4.086317 5.594145 4.999556 36 H 3.385461 2.992913 5.344234 4.165919 3.840260 37 H 4.555324 4.623509 4.298509 5.515392 5.570461 38 H 4.028242 2.921368 4.919091 5.086811 4.241244 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153235 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673525 4.796423 7.078586 4.364077 5.360498 43 H 7.572299 8.335508 2.219036 8.912430 9.585645 44 H 5.780115 4.911278 7.940756 6.351336 5.550894 45 H 9.253193 9.552987 2.745352 10.620596 10.891502 46 H 7.335039 6.607427 2.664310 8.594653 7.969986 47 H 11.252832 11.181910 4.657736 12.619996 12.558922 48 H 9.759417 8.818155 4.628111 10.992004 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867510 0.000000 23 C 5.063310 8.846822 0.000000 24 C 7.786029 2.540563 9.801304 0.000000 25 C 2.087619 7.659423 5.630174 7.912500 0.000000 26 C 8.847646 3.033577 11.104912 1.402816 9.047205 27 C 7.918450 3.774904 9.755224 1.402566 7.686488 28 C 9.873913 4.416549 12.207281 2.425100 9.858150 29 C 9.047763 4.958018 10.988543 2.425083 8.621181 30 C 9.970260 5.223012 12.161127 2.803999 9.669438 31 C 11.190939 6.628980 13.430969 4.233473 10.738298 32 H 4.946818 4.215609 4.831421 5.688059 6.037823 33 H 3.207410 3.818872 6.134439 4.615539 3.868704 34 H 2.649753 4.587634 5.116978 6.016649 4.136121 35 H 6.394345 4.860311 5.746442 4.886338 6.514139 36 H 6.149228 5.780916 4.332969 6.391112 6.576131 37 H 7.005727 4.634503 5.942483 5.357866 7.589635 38 H 3.681412 5.662936 5.141186 5.599655 3.149104 39 H 4.699350 7.278291 3.375277 7.419477 4.306500 40 H 5.019329 8.504634 2.161953 9.976477 6.308733 41 H 5.786032 9.433601 2.144037 9.841825 5.563817 42 H 1.081225 6.933374 5.151048 8.176008 3.147224 43 H 7.604792 1.080540 9.817460 2.949981 8.465623 44 H 3.132855 8.480301 6.223479 8.477147 1.081300 45 H 9.022574 2.738778 11.351469 2.164044 9.449660 46 H 7.295134 4.034303 8.845747 2.145321 6.955623 47 H 10.738672 5.079315 13.199940 3.408909 10.783054 48 H 9.356993 5.899336 11.139331 3.408914 8.699852 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810709 6.135813 8.077098 7.514725 8.391471 33 H 5.711261 4.899743 6.804211 6.136603 6.993276 34 H 7.054669 6.459493 8.268223 7.765155 8.588262 35 H 6.218215 4.678498 7.157644 5.863364 7.011504 36 H 7.681720 6.358342 8.739048 7.596718 8.708120 37 H 6.509732 5.556601 7.608099 6.806777 7.743828 38 H 6.931575 5.233682 7.778672 6.306028 7.511945 39 H 8.809205 7.014400 9.693011 8.088990 9.378344 40 H 11.146729 10.229908 12.381621 11.560005 12.577645 41 H 11.223119 9.490941 12.155843 10.570243 11.864579 42 H 9.169177 8.471501 10.276775 9.657553 10.504975 43 H 2.928298 4.320989 4.264207 5.322741 5.305432 44 H 9.610226 8.099994 10.308302 8.911083 9.992345 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308646 3.266092 0.000000 34 H 9.947904 2.613180 1.780647 0.000000 35 H 8.253530 3.059570 4.236410 4.734749 0.000000 36 H 9.986889 2.501908 4.709843 4.536120 1.776806 37 H 9.053682 2.480243 4.848699 4.879251 1.774771 38 H 8.676365 4.034271 2.581470 3.457316 3.469739 39 H 10.526386 4.294651 4.527795 4.586462 3.524155 40 H 13.934622 4.494934 6.149070 4.652553 6.469007 41 H 13.009059 5.783253 6.605272 6.127334 5.557045 42 H 11.772449 4.907613 3.594990 2.551401 6.828955 43 H 6.640985 5.149686 4.662028 5.370422 5.916747 44 H 10.962742 6.969926 4.761707 5.188189 7.111024 45 H 4.582913 6.844983 5.921269 7.079257 6.683504 46 H 4.601503 5.562985 4.407010 5.949210 3.821465 47 H 2.673088 8.957341 7.696123 9.110831 8.177078 48 H 2.675443 8.042479 6.624618 8.287339 6.081249 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977018 4.810021 0.000000 39 H 3.128248 4.679206 2.436523 0.000000 40 H 4.977232 6.168501 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793163 2.503316 4.298257 42 H 6.415362 7.181845 4.510656 5.360604 4.650392 43 H 6.817139 5.595817 6.657950 8.339777 9.342867 44 H 7.260024 8.336291 3.674931 4.696775 7.128557 45 H 7.993374 6.720332 7.462438 9.316091 11.186735 46 H 5.525625 4.944579 4.318933 5.993790 9.470383 47 H 9.725515 8.521625 8.810720 10.751662 13.286376 48 H 7.841967 7.221275 6.389081 8.062061 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239341 0.000000 43 H 10.478927 7.598380 0.000000 44 H 5.837693 4.163681 9.288347 0.000000 45 H 11.662568 9.220997 2.269549 10.095540 0.000000 46 H 8.469987 7.912927 4.787383 7.344832 4.295206 47 H 13.207959 11.094232 4.716706 11.239992 2.456076 48 H 10.513074 10.057284 6.343990 8.869038 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627393 0.0596697 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379990348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000092 -0.000000993 -0.000000631 2 9 0.000000029 -0.000000812 -0.000000389 3 9 -0.000000046 0.000000151 -0.000000165 4 8 -0.000000041 0.000000413 0.000000048 5 7 -0.000000165 -0.000000519 0.000001133 6 7 0.000000116 -0.000000004 -0.000000426 7 7 0.000000017 -0.000000026 0.000000795 8 7 -0.000000015 -0.000000582 0.000001427 9 7 -0.000000112 0.000001051 0.000000162 10 6 0.000000015 -0.000000117 0.000000060 11 6 -0.000000033 -0.000000049 -0.000000421 12 6 -0.000000021 -0.000000459 0.000000370 13 6 -0.000000093 0.000000051 -0.000000203 14 6 0.000000161 0.000000243 -0.000000919 15 6 0.000000227 -0.000000301 -0.000000492 16 6 0.000000051 -0.000000416 0.000000032 17 6 0.000000019 0.000000451 0.000000122 18 6 -0.000000167 -0.000000296 -0.000000551 19 6 0.000000194 -0.000000341 -0.000000070 20 6 -0.000000061 0.000000529 -0.000000007 21 6 -0.000000135 -0.000000531 0.000001056 22 6 0.000000197 -0.000000760 -0.000000431 23 6 0.000000033 0.000000160 -0.000000285 24 6 0.000000095 0.000000031 -0.000000244 25 6 -0.000000516 0.000000271 0.000001770 26 6 0.000000132 -0.000000227 -0.000000331 27 6 -0.000000056 0.000000533 -0.000000193 28 6 0.000000010 0.000000038 -0.000000136 29 6 -0.000000023 0.000000753 0.000000001 30 6 -0.000000036 0.000000560 -0.000000093 31 6 -0.000000096 0.000000797 0.000000067 32 1 0.000000147 -0.000000437 -0.000000671 33 1 0.000000005 -0.000000425 0.000000429 34 1 0.000000038 -0.000000819 0.000000225 35 1 0.000000052 0.000000625 -0.000000734 36 1 0.000000101 0.000000433 -0.000000886 37 1 0.000000130 0.000000226 -0.000001220 38 1 -0.000000096 0.000000464 0.000000503 39 1 -0.000000060 0.000000787 0.000000132 40 1 0.000000059 -0.000000671 -0.000000322 41 1 -0.000000101 0.000000880 0.000000054 42 1 -0.000000025 -0.000000997 0.000000925 43 1 0.000000172 -0.000001016 -0.000000528 44 1 -0.000000204 0.000000218 0.000001765 45 1 0.000000097 -0.000000560 -0.000000480 46 1 -0.000000029 0.000000643 -0.000000077 47 1 0.000000047 -0.000000090 -0.000000279 48 1 -0.000000107 0.000001141 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001770 RMS 0.000000499 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 0.000000048 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 98 DE= -9.09D-13 DEPred=-2.30D-11 R= 3.95D-02 Trust test= 3.95D-02 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00115 0.00231 0.00313 0.00359 0.00534 Eigenvalues --- 0.00572 0.00959 0.01289 0.01484 0.01540 Eigenvalues --- 0.01802 0.01935 0.01997 0.02054 0.02064 Eigenvalues --- 0.02126 0.02134 0.02162 0.02166 0.02177 Eigenvalues --- 0.02193 0.02201 0.02204 0.02231 0.02244 Eigenvalues --- 0.02257 0.02266 0.02282 0.02297 0.02459 Eigenvalues --- 0.02506 0.02582 0.02878 0.03134 0.03895 Eigenvalues --- 0.04839 0.04923 0.05484 0.05612 0.05650 Eigenvalues --- 0.05711 0.05815 0.06273 0.06415 0.06513 Eigenvalues --- 0.06928 0.08201 0.08302 0.09304 0.12405 Eigenvalues --- 0.14245 0.14939 0.15313 0.15961 0.15989 Eigenvalues --- 0.15998 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16041 0.16077 0.16188 0.16734 0.17707 Eigenvalues --- 0.17938 0.18751 0.19944 0.22004 0.22201 Eigenvalues --- 0.22699 0.23008 0.23257 0.24039 0.24127 Eigenvalues --- 0.24528 0.24647 0.24764 0.24966 0.25043 Eigenvalues --- 0.25133 0.25810 0.25825 0.26474 0.27230 Eigenvalues --- 0.27442 0.28360 0.29160 0.29880 0.30830 Eigenvalues --- 0.32347 0.32948 0.34051 0.34454 0.34484 Eigenvalues --- 0.34498 0.34569 0.34818 0.34904 0.35221 Eigenvalues --- 0.35397 0.35410 0.35482 0.35523 0.35538 Eigenvalues --- 0.35611 0.35689 0.35955 0.35962 0.36054 Eigenvalues --- 0.36489 0.41440 0.42223 0.42441 0.42464 Eigenvalues --- 0.43047 0.44479 0.45014 0.45459 0.46442 Eigenvalues --- 0.46580 0.46696 0.47373 0.47591 0.47687 Eigenvalues --- 0.48428 0.49387 0.50140 0.51308 0.52726 Eigenvalues --- 0.53315 0.54139 0.55818 0.56950 0.60904 Eigenvalues --- 0.63387 0.67102 1.26583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.59389154D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70400 0.29600 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 -0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 -0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 -0.00000 0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 -0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.358415D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735724 2.573460 2 9 0 -3.567713 -1.080795 1.756225 3 9 0 -7.015169 -1.102649 -1.407325 4 8 0 -0.869542 0.254828 -1.276634 5 7 0 -2.101406 2.039941 0.701050 6 7 0 1.542114 -1.029971 0.243577 7 7 0 -1.792101 2.733220 -0.416299 8 7 0 -3.458173 3.759797 0.705532 9 7 0 8.625530 0.996991 -1.659487 10 6 0 -1.554067 -0.222832 -0.148144 11 6 0 -0.890936 -1.577612 0.259576 12 6 0 -1.412760 0.801641 1.002526 13 6 0 -3.035296 -0.462275 -0.472182 14 6 0 -0.803689 -2.531201 -0.935093 15 6 0 0.471255 -1.400494 0.875064 16 6 0 -3.968250 -0.876540 0.479099 17 6 0 -3.517116 -0.278017 -1.770391 18 6 0 2.642939 -0.980772 1.068928 19 6 0 -5.306172 -1.098195 0.197464 20 6 0 -4.851314 -0.488163 -2.104645 21 6 0 -3.097123 2.664164 1.351996 22 6 0 2.394492 -1.330963 2.373638 23 6 0 -5.726277 -0.895026 -1.109080 24 6 0 3.935801 -0.567074 0.504066 25 6 0 -2.635840 3.752548 -0.368698 26 6 0 5.120705 -0.612716 1.253607 27 6 0 3.993190 -0.111760 -0.821298 28 6 0 6.326432 -0.211329 0.702658 29 6 0 5.194613 0.291303 -1.382626 30 6 0 6.371496 0.245312 -0.622801 31 6 0 7.614120 0.659725 -1.195118 32 1 0 -1.539171 -2.019392 1.023187 33 1 0 -0.350879 1.020546 1.141924 34 1 0 -1.825741 0.413261 1.933562 35 1 0 -0.142111 -2.116936 -1.697048 36 1 0 -1.792076 -2.691362 -1.373486 37 1 0 -0.407298 -3.498355 -0.614840 38 1 0 -1.043314 1.214364 -1.337383 39 1 0 -2.808361 0.031735 -2.530127 40 1 0 -5.993344 -1.417623 0.971691 41 1 0 -5.213284 -0.341968 -3.116032 42 1 0 -3.514922 2.294126 2.278043 43 1 0 3.077213 -1.367819 3.210359 44 1 0 -2.648500 4.514068 -1.136252 45 1 0 5.108009 -0.972563 2.277365 46 1 0 3.076934 -0.078975 -1.400273 47 1 0 7.237933 -0.251482 1.289551 48 1 0 5.229503 0.643828 -2.408106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434420 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623875 4.273436 6.295122 0.000000 5 N 5.083537 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329261 8.715380 3.126953 4.786323 7 N 5.943742 4.734910 6.555644 2.780956 1.350842 8 N 7.164159 4.954522 6.384337 4.786941 2.190603 9 N 9.356668 12.831970 15.783014 9.531724 11.032998 10 C 3.868400 2.901291 5.673028 1.403647 2.478074 11 C 2.836042 3.106754 6.364776 2.391284 3.840160 12 C 3.680472 2.958961 6.389107 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915304 4.121492 6.391107 2.807659 5.025572 15 C 1.752094 4.146313 7.832276 3.027810 4.299472 16 C 5.225329 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249366 9.971245 4.400669 5.636387 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965249 3.795995 6.095393 4.204368 1.343442 22 C 1.713746 5.999306 10.143447 5.147148 5.862905 23 C 7.489790 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624600 11.129420 5.190157 6.578997 25 C 7.083944 5.361426 6.620439 4.022214 2.088780 26 C 4.709848 8.715522 12.433826 6.560321 7.713677 27 C 4.973597 8.046733 11.068390 4.897743 6.640141 28 C 6.084225 9.987996 13.536794 7.477763 8.723341 29 C 6.292200 9.408156 12.289121 6.065191 7.786613 30 C 6.770533 10.305639 13.477213 7.270503 8.761470 31 C 8.196128 11.695009 14.736590 8.493710 9.994594 32 H 2.772038 2.352295 6.060888 3.302977 4.110726 33 H 3.292278 3.891147 7.444420 2.589355 2.073134 34 H 3.408390 2.301764 6.355287 3.353323 2.059409 35 H 4.377546 4.973271 6.953534 2.516182 5.183565 36 H 4.786380 3.942322 5.459473 3.088768 5.175385 37 H 3.819858 4.631929 7.073287 3.839013 5.939216 38 H 5.213678 4.605513 6.405973 0.977035 2.440562 39 H 6.462999 4.493011 4.499416 2.319491 3.869519 40 H 6.929776 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470593 42 H 5.868737 3.415432 6.113244 4.877756 2.132966 43 H 2.449010 6.808225 11.101778 6.192169 6.687866 44 H 8.019499 6.365050 7.119605 4.617956 3.129902 45 H 4.442810 8.692034 12.671437 7.061764 7.970924 46 H 4.898033 7.424180 10.143889 3.962496 5.976669 47 H 6.786612 10.847466 14.530951 8.518967 9.634325 48 H 7.114954 9.884685 12.409018 6.215296 8.084443 6 7 8 9 10 6 N 0.000000 7 N 5.070901 0.000000 8 N 6.939607 2.255696 0.000000 9 N 7.609534 10.634239 12.619124 0.000000 10 C 3.223548 2.977719 4.496189 10.363220 0.000000 11 C 2.493973 4.455579 5.939488 10.043631 1.562500 12 C 3.558382 2.426513 3.608685 10.387095 1.547111 13 C 4.667684 3.429263 4.403603 11.811605 1.535048 14 C 3.024194 5.381472 7.022435 10.093714 2.551651 15 C 1.297229 4.886511 6.488278 8.869278 2.556516 16 C 5.517529 4.309030 4.669804 12.910731 2.578575 17 C 5.497028 3.725156 4.736835 12.209906 2.547212 18 C 1.376749 5.972371 7.734896 6.866381 4.435155 19 C 6.848782 5.234992 5.222386 14.210222 3.868332 20 C 6.832542 4.752537 5.280445 13.565735 3.843193 21 C 6.033054 2.198800 1.322379 12.217573 3.600859 22 C 2.313937 6.467526 7.934236 7.778901 4.814401 23 C 7.394417 5.396467 5.486755 14.486443 4.333887 24 C 2.451910 6.674419 8.569320 5.396371 5.539181 25 C 6.379864 1.324081 1.352869 11.665234 4.125836 26 C 3.741734 7.859438 9.644502 4.833329 6.831508 27 C 2.825746 6.459685 8.534810 4.836369 5.589056 28 C 4.875512 8.708215 10.559751 3.510786 7.926302 29 C 4.210825 7.463975 9.553092 3.513664 6.879896 30 C 5.069505 8.536782 10.523235 2.592375 7.953553 31 C 6.464841 9.663485 11.654124 1.162900 9.269883 32 H 3.328823 4.972265 6.097745 10.936931 2.144730 33 H 2.931734 2.727349 4.165239 9.403423 2.158223 34 H 4.035024 3.302301 3.920739 11.067060 2.193609 35 H 2.790006 5.280796 7.162727 9.304272 2.824952 36 H 4.061027 5.508384 6.979659 11.054965 2.766180 37 H 3.260370 6.386675 7.983231 10.143540 3.501704 38 H 3.771063 1.927693 4.060083 9.676650 1.934087 39 H 5.267570 3.577580 4.978975 11.507546 2.704053 40 H 7.580472 6.066833 5.770928 15.048752 4.731674 41 H 7.575997 5.333839 5.874457 13.979525 4.713006 42 H 6.384535 3.228064 2.150396 12.828767 4.008293 43 H 3.357448 7.326758 8.676282 7.751874 5.834320 44 H 7.085304 2.103133 2.148642 11.821479 4.961084 45 H 4.105508 8.282522 9.911880 5.634794 7.129408 46 H 2.441784 5.708252 7.866270 5.657899 4.799447 47 H 5.843154 9.662292 11.438449 3.490120 8.908819 48 H 4.840441 7.591823 9.740623 3.495448 7.202455 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163788 3.101741 1.395333 3.840871 4.487819 17 C 3.564622 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430587 5.906455 4.277753 2.220352 19 C 4.441622 4.406377 2.451469 4.858863 5.824877 20 C 4.739307 4.810589 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620230 6.122290 5.429754 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093524 2.798980 5.190300 6.527000 24 C 4.937444 5.543369 7.039903 5.328390 3.582639 25 C 5.643583 3.476210 4.234974 6.569862 6.144496 26 C 6.169194 6.689515 8.337946 6.600715 4.730885 27 C 5.212648 5.777970 7.045876 5.373704 4.116128 28 C 7.358903 7.810961 9.438494 7.674807 5.977201 29 C 6.574465 7.043208 8.314337 6.644279 5.501768 30 C 7.539533 7.971564 9.434569 7.699989 6.305959 31 C 8.913910 9.291628 10.732734 9.006061 7.716909 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831465 4.235992 3.112285 35 H 2.163328 4.173768 3.550876 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939888 40 H 5.154345 5.089974 3.427464 5.639894 6.465344 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923204 6.399907 5.613214 43 H 4.949479 5.453525 7.193322 5.796518 3.499383 44 H 6.491989 4.459096 5.035333 7.285575 6.982858 45 H 6.358059 6.877023 8.610100 6.906332 4.863030 46 H 4.554668 5.167811 6.194160 4.614005 3.703125 47 H 8.300481 8.719285 10.425323 8.649499 6.876042 48 H 7.036413 7.468399 8.560267 6.974954 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819228 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749320 4.310698 6.805439 4.513113 4.996271 22 C 6.654342 7.295806 1.373546 8.005632 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910146 7.797607 1.470274 9.262297 9.166514 25 C 4.891067 4.357390 7.234404 5.566051 5.089742 26 C 9.125710 9.157977 2.511752 10.491468 10.523048 27 C 8.103114 7.571864 2.480184 9.406863 8.945050 28 C 10.318574 10.149673 3.780782 11.677295 11.528209 29 C 9.422736 8.738920 3.760231 10.709523 10.101957 30 C 10.458637 9.968725 4.274034 11.783284 11.343955 31 C 11.803153 11.185469 5.703488 13.113486 12.551173 32 H 2.739082 3.840408 4.309393 3.964936 4.806068 33 H 4.138073 4.493651 3.601881 5.471380 5.750681 34 H 2.892991 4.130119 4.760254 4.172761 5.125795 35 H 4.573132 3.844173 4.086318 5.594152 4.999563 36 H 3.385466 2.992913 5.344236 4.165926 3.840262 37 H 4.555325 4.623510 4.298517 5.515394 5.570462 38 H 4.028243 2.921368 4.919087 5.086811 4.241244 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673532 4.796430 7.078571 4.364084 5.360507 43 H 7.572297 8.335509 2.219037 8.912428 9.585645 44 H 5.780117 4.911283 7.940744 6.351339 5.550899 45 H 9.253187 9.552985 2.745352 10.620591 10.891500 46 H 7.335037 6.607427 2.664309 8.594651 7.969987 47 H 11.252825 11.181906 4.657736 12.619990 12.558920 48 H 9.759413 8.818153 4.628111 10.992001 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063317 8.846822 0.000000 24 C 7.786006 2.540563 9.801303 0.000000 25 C 2.087619 7.659421 5.630179 7.912478 0.000000 26 C 8.847617 3.033577 11.104909 1.402817 9.047176 27 C 7.918428 3.774905 9.755223 1.402566 7.686467 28 C 9.873879 4.416549 12.207277 2.425100 9.858115 29 C 9.047736 4.958018 10.988542 2.425083 8.621152 30 C 9.970226 5.223012 12.161124 2.803999 9.669404 31 C 11.190902 6.628980 13.430966 4.233473 10.738259 32 H 4.946820 4.215609 4.831420 5.688060 6.037824 33 H 3.207408 3.818871 6.134439 4.615519 3.868703 34 H 2.649754 4.587630 5.116978 6.016633 4.136122 35 H 6.394348 4.860308 5.746449 4.886342 6.514142 36 H 6.149232 5.780915 4.332975 6.391117 6.576132 37 H 7.005729 4.634503 5.942485 5.357879 7.589636 38 H 3.681414 5.662939 5.141185 5.599646 3.149106 39 H 4.699356 7.278293 3.375277 7.419476 4.306506 40 H 5.019334 8.504632 2.161953 9.976474 6.308736 41 H 5.786039 9.433602 2.144037 9.841826 5.563823 42 H 1.081225 6.933367 5.151057 8.175984 3.147224 43 H 7.604789 1.080540 9.817459 2.949981 8.465623 44 H 3.132855 8.480300 6.223483 8.477126 1.081300 45 H 9.022543 2.738776 11.351466 2.164044 9.449631 46 H 7.295119 4.034304 8.845747 2.145321 6.955609 47 H 10.738634 5.079315 13.199936 3.408909 10.783016 48 H 9.356967 5.899336 11.139329 3.408915 8.699825 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135813 8.077099 7.514725 8.391472 33 H 5.711239 4.899724 6.804186 6.136581 6.993251 34 H 7.054650 6.459478 8.268201 7.765137 8.588242 35 H 6.218221 4.678503 7.157651 5.863370 7.011512 36 H 7.681727 6.358346 8.739056 7.596723 8.708128 37 H 6.509749 5.556613 7.608118 6.806792 7.743846 38 H 6.931565 5.233673 7.778658 6.306016 7.511931 39 H 8.809203 7.014399 9.693009 8.088989 9.378342 40 H 11.146724 10.229905 12.381616 11.560002 12.577640 41 H 11.223119 9.490942 12.155843 10.570244 11.864579 42 H 9.169147 8.471479 10.276740 9.657526 10.504941 43 H 2.928296 4.320990 4.264206 5.322742 5.305432 44 H 9.610197 8.099971 10.308267 8.911054 9.992309 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308620 3.266092 0.000000 34 H 9.947882 2.613179 1.780647 0.000000 35 H 8.253539 3.059570 4.236406 4.734748 0.000000 36 H 9.986898 2.501909 4.709840 4.536120 1.776806 37 H 9.053701 2.480242 4.848697 4.879249 1.774771 38 H 8.676349 4.034271 2.581471 3.457317 3.469739 39 H 10.526383 4.294649 4.527795 4.586461 3.524160 40 H 13.934616 4.494935 6.149071 4.652553 6.469014 41 H 13.009059 5.783252 6.605273 6.127334 5.557052 42 H 11.772412 4.907616 3.594989 2.551402 6.828959 43 H 6.640985 5.149686 4.662029 5.370420 5.916744 44 H 10.962701 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844985 5.921247 7.079237 6.683510 46 H 4.601503 5.562985 4.406995 5.949199 3.821467 47 H 2.673087 8.957343 7.696097 9.110807 8.177086 48 H 2.675443 8.042479 6.624597 8.287323 6.081255 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810021 0.000000 39 H 3.128244 4.679205 2.436522 0.000000 40 H 4.977240 6.168503 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793163 2.503316 4.298257 42 H 6.415368 7.181847 4.510658 5.360610 4.650400 43 H 6.817138 5.595815 6.657955 8.339779 9.342864 44 H 7.260024 8.336292 3.674931 4.696781 7.128559 45 H 7.993383 6.720349 7.462428 9.316090 11.186729 46 H 5.525625 4.944587 4.318926 5.993790 9.470382 47 H 9.725525 8.521646 8.810706 10.751660 13.286369 48 H 7.841971 7.221289 6.389069 8.062060 11.900627 41 42 43 44 45 41 H 0.000000 42 H 6.239349 0.000000 43 H 10.478928 7.598374 0.000000 44 H 5.837699 4.163681 9.288348 0.000000 45 H 11.662568 9.220965 2.269546 10.095511 0.000000 46 H 8.469989 7.912912 4.787384 7.344817 4.295206 47 H 13.207958 11.094193 4.716704 11.239953 2.456076 48 H 10.513076 10.057258 6.343992 8.869008 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740789 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382855631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2668 665. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3459 3155. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000173 -0.000000863 -0.000000620 2 9 0.000000102 -0.000000831 -0.000000267 3 9 -0.000000021 0.000000153 -0.000000185 4 8 -0.000000041 0.000000424 0.000000178 5 7 -0.000000098 -0.000000312 0.000000789 6 7 -0.000000014 -0.000000024 -0.000000365 7 7 -0.000000142 0.000000084 0.000001203 8 7 -0.000000182 -0.000000391 0.000001535 9 7 -0.000000110 0.000001029 0.000000158 10 6 -0.000000027 -0.000000009 -0.000000003 11 6 0.000000105 -0.000000176 -0.000000540 12 6 -0.000000013 -0.000000434 0.000000357 13 6 -0.000000005 -0.000000000 -0.000000029 14 6 0.000000064 0.000000304 -0.000000855 15 6 0.000000078 -0.000000295 -0.000000530 16 6 0.000000117 -0.000000364 -0.000000183 17 6 -0.000000028 0.000000481 0.000000042 18 6 0.000000132 -0.000000270 -0.000000339 19 6 -0.000000003 -0.000000352 -0.000000265 20 6 -0.000000037 0.000000535 -0.000000025 21 6 -0.000000071 -0.000000733 0.000001100 22 6 0.000000101 -0.000000779 -0.000000525 23 6 0.000000062 0.000000113 -0.000000059 24 6 0.000000054 0.000000010 -0.000000299 25 6 -0.000000194 -0.000000067 0.000001417 26 6 0.000000117 -0.000000186 -0.000000357 27 6 0.000000028 0.000000519 -0.000000145 28 6 0.000000023 0.000000097 -0.000000378 29 6 0.000000064 0.000000769 0.000000058 30 6 -0.000000004 0.000000543 -0.000000058 31 6 -0.000000254 0.000000768 0.000000140 32 1 0.000000133 -0.000000459 -0.000000665 33 1 -0.000000030 -0.000000447 0.000000420 34 1 0.000000026 -0.000000807 0.000000253 35 1 0.000000058 0.000000614 -0.000000750 36 1 0.000000096 0.000000405 -0.000000911 37 1 0.000000159 0.000000201 -0.000001255 38 1 -0.000000110 0.000000418 0.000000526 39 1 -0.000000096 0.000000789 0.000000127 40 1 0.000000106 -0.000000665 -0.000000308 41 1 -0.000000074 0.000000884 0.000000063 42 1 -0.000000069 -0.000001020 0.000000997 43 1 0.000000157 -0.000001034 -0.000000565 44 1 -0.000000277 0.000000303 0.000001775 45 1 0.000000110 -0.000000599 -0.000000454 46 1 -0.000000055 0.000000675 -0.000000090 47 1 0.000000011 -0.000000129 -0.000000267 48 1 -0.000000122 0.000001133 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000028 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 99 DE= 3.27D-11 DEPred=-5.36D-12 R=-6.11D+00 Trust test=-6.11D+00 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00119 0.00215 0.00296 0.00361 0.00533 Eigenvalues --- 0.00578 0.00959 0.01296 0.01482 0.01530 Eigenvalues --- 0.01800 0.01931 0.02010 0.02052 0.02064 Eigenvalues --- 0.02126 0.02135 0.02162 0.02165 0.02177 Eigenvalues --- 0.02192 0.02202 0.02206 0.02230 0.02244 Eigenvalues --- 0.02256 0.02265 0.02282 0.02293 0.02463 Eigenvalues --- 0.02506 0.02579 0.02873 0.03136 0.03898 Eigenvalues --- 0.04866 0.04920 0.05482 0.05609 0.05649 Eigenvalues --- 0.05710 0.05822 0.06273 0.06410 0.06517 Eigenvalues --- 0.06935 0.08215 0.08294 0.09300 0.12446 Eigenvalues --- 0.14345 0.14990 0.15359 0.15963 0.15990 Eigenvalues --- 0.15997 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16048 0.16076 0.16187 0.16735 0.17694 Eigenvalues --- 0.17920 0.18758 0.20100 0.22009 0.22223 Eigenvalues --- 0.22713 0.23048 0.23258 0.24031 0.24117 Eigenvalues --- 0.24524 0.24642 0.24784 0.24966 0.25051 Eigenvalues --- 0.25227 0.25805 0.25828 0.26479 0.27242 Eigenvalues --- 0.27413 0.28352 0.29180 0.29879 0.30931 Eigenvalues --- 0.32357 0.32963 0.34021 0.34452 0.34486 Eigenvalues --- 0.34501 0.34575 0.34830 0.34929 0.35221 Eigenvalues --- 0.35397 0.35409 0.35479 0.35522 0.35546 Eigenvalues --- 0.35614 0.35696 0.35963 0.35976 0.36054 Eigenvalues --- 0.36513 0.41407 0.42114 0.42405 0.42488 Eigenvalues --- 0.43053 0.44478 0.45004 0.45505 0.46440 Eigenvalues --- 0.46621 0.46723 0.47393 0.47594 0.47672 Eigenvalues --- 0.48404 0.49408 0.50146 0.51365 0.52607 Eigenvalues --- 0.53292 0.54129 0.55819 0.56969 0.61039 Eigenvalues --- 0.63430 0.67158 1.26600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.03296069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19356191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 -0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13223 D5 -2.78680 -0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D10 -0.99324 -0.00000 0.00000 -0.00000 -0.00000 -0.99325 D11 1.09057 -0.00000 0.00000 -0.00000 -0.00000 1.09056 D12 -3.13076 -0.00000 0.00000 -0.00000 -0.00000 -3.13076 D13 2.10733 -0.00000 0.00000 -0.00001 -0.00001 2.10733 D14 -2.09204 -0.00000 0.00000 -0.00001 -0.00001 -2.09205 D15 -0.03018 -0.00000 0.00000 -0.00001 -0.00001 -0.03019 D16 -0.00591 0.00000 0.00000 -0.00000 -0.00000 -0.00591 D17 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D18 -3.10990 0.00000 0.00000 0.00000 0.00000 -3.10989 D19 0.03820 0.00000 0.00000 0.00000 0.00000 0.03820 D20 -0.00641 0.00000 0.00000 0.00000 0.00000 -0.00641 D21 -3.12213 0.00000 0.00000 0.00000 0.00000 -3.12213 D22 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D23 -3.13358 -0.00000 0.00000 -0.00000 -0.00000 -3.13358 D24 0.00469 0.00000 0.00000 0.00000 0.00000 0.00469 D25 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D27 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D30 -0.90413 -0.00000 0.00000 -0.00001 -0.00001 -0.90414 D31 1.26065 -0.00000 0.00000 -0.00001 -0.00001 1.26064 D32 -2.97321 -0.00000 0.00000 -0.00001 -0.00001 -2.97322 D33 -2.97437 -0.00000 0.00000 -0.00000 -0.00000 -2.97438 D34 -0.80959 -0.00000 0.00000 -0.00000 -0.00000 -0.80960 D35 1.23973 -0.00000 0.00000 -0.00000 -0.00000 1.23973 D36 1.19204 -0.00000 0.00000 -0.00000 -0.00000 1.19203 D37 -2.92637 -0.00000 0.00000 -0.00001 -0.00001 -2.92637 D38 -0.87704 -0.00000 0.00000 -0.00001 -0.00001 -0.87705 D39 1.16463 0.00000 0.00000 0.00000 0.00000 1.16463 D40 -0.91978 -0.00000 0.00000 0.00000 0.00000 -0.91978 D41 -3.01955 -0.00000 0.00000 0.00000 0.00000 -3.01955 D42 -3.06798 0.00000 0.00000 0.00000 0.00000 -3.06798 D43 1.13079 0.00000 0.00000 0.00000 0.00000 1.13079 D44 -0.96897 0.00000 0.00000 -0.00000 -0.00000 -0.96897 D45 -0.96338 -0.00000 0.00000 0.00000 0.00000 -0.96338 D46 -3.04780 -0.00000 0.00000 0.00000 0.00000 -3.04780 D47 1.13562 -0.00000 0.00000 0.00000 0.00000 1.13562 D48 -3.08662 -0.00000 0.00000 -0.00000 -0.00000 -3.08662 D49 0.06278 -0.00000 0.00000 -0.00000 -0.00000 0.06278 D50 1.13724 -0.00000 0.00000 -0.00000 -0.00000 1.13724 D51 -1.99654 0.00000 0.00000 -0.00000 -0.00000 -1.99654 D52 -0.97493 -0.00000 0.00000 -0.00000 -0.00000 -0.97493 D53 2.17448 -0.00000 0.00000 -0.00000 -0.00000 2.17448 D54 1.12486 0.00000 0.00000 -0.00000 -0.00000 1.12486 D55 -0.97669 0.00000 0.00000 -0.00000 -0.00000 -0.97670 D56 -3.06751 0.00000 0.00000 -0.00000 -0.00000 -3.06751 D57 -1.06891 -0.00000 0.00000 -0.00000 -0.00000 -1.06892 D58 3.11272 -0.00000 0.00000 -0.00000 -0.00000 3.11272 D59 1.02190 -0.00000 0.00000 -0.00000 -0.00000 1.02190 D60 -3.11860 -0.00000 0.00000 -0.00000 -0.00000 -3.11860 D61 1.06304 -0.00000 0.00000 -0.00000 -0.00000 1.06303 D62 -1.02778 -0.00000 0.00000 -0.00000 -0.00000 -1.02778 D63 1.93912 -0.00000 0.00000 -0.00001 -0.00001 1.93911 D64 -1.23011 -0.00000 0.00000 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0.00000 0.00000 -3.14138 D83 3.13193 -0.00000 0.00000 -0.00000 -0.00000 3.13193 D84 -0.00892 0.00000 0.00000 -0.00000 -0.00000 -0.00892 D85 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13419 -0.00000 0.00000 0.00000 0.00000 -3.13419 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00174 0.00000 0.00000 0.00000 0.00000 0.00175 D89 -3.03676 0.00000 0.00000 0.00002 0.00002 -3.03674 D90 0.10565 0.00000 0.00000 0.00002 0.00002 0.10567 D91 0.11071 0.00000 0.00000 0.00002 0.00002 0.11073 D92 -3.03006 0.00000 0.00000 0.00002 0.00002 -3.03005 D93 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D95 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D97 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 -0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 0.00000 0.00000 0.01445 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D111 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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 0.000018 0.000004 NO Predicted change in Energy=-3.553036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735691 2.573470 2 9 0 -3.567717 -1.080803 1.756220 3 9 0 -7.015160 -1.102667 -1.407343 4 8 0 -0.869540 0.254843 -1.276623 5 7 0 -2.101424 2.039945 0.701058 6 7 0 1.542119 -1.029964 0.243581 7 7 0 -1.792115 2.733229 -0.416287 8 7 0 -3.458206 3.759788 0.705532 9 7 0 8.625542 0.996949 -1.659504 10 6 0 -1.554069 -0.222823 -0.148137 11 6 0 -0.890932 -1.577601 0.259582 12 6 0 -1.412771 0.801648 1.002536 13 6 0 -3.035294 -0.462273 -0.472182 14 6 0 -0.803681 -2.531189 -0.935087 15 6 0 0.471258 -1.400478 0.875070 16 6 0 -3.968250 -0.876547 0.479094 17 6 0 -3.517110 -0.278013 -1.770392 18 6 0 2.642944 -0.980761 1.068931 19 6 0 -5.306169 -1.098208 0.197453 20 6 0 -4.851306 -0.488166 -2.104652 21 6 0 -3.097152 2.664157 1.351997 22 6 0 2.394495 -1.330937 2.373644 23 6 0 -5.726270 -0.895038 -1.109092 24 6 0 3.935807 -0.567073 0.504064 25 6 0 -2.635864 3.752549 -0.368691 26 6 0 5.120715 -0.612733 1.253599 27 6 0 3.993195 -0.111754 -0.821297 28 6 0 6.326443 -0.211357 0.702646 29 6 0 5.194620 0.291299 -1.382629 30 6 0 6.371505 0.245291 -0.622811 31 6 0 7.614131 0.659693 -1.195131 32 1 0 -1.539165 -2.019384 1.023193 33 1 0 -0.350892 1.020559 1.141938 34 1 0 -1.825754 0.413265 1.933569 35 1 0 -0.142107 -2.116920 -1.697043 36 1 0 -1.792068 -2.691355 -1.373479 37 1 0 -0.407284 -3.498340 -0.614836 38 1 0 -1.043317 1.214378 -1.337370 39 1 0 -2.808355 0.031746 -2.530125 40 1 0 -5.993343 -1.417643 0.971676 41 1 0 -5.213273 -0.341969 -3.116041 42 1 0 -3.514955 2.294114 2.278040 43 1 0 3.077215 -1.367785 3.210366 44 1 0 -2.648525 4.514070 -1.136243 45 1 0 5.108020 -0.972588 2.277355 46 1 0 3.076936 -0.078955 -1.400268 47 1 0 7.237946 -0.251524 1.289535 48 1 0 5.229508 0.643830 -2.408108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741265 4.679047 0.000000 4 O 4.623866 4.273435 6.295122 0.000000 5 N 5.083526 3.605891 6.202110 2.935191 0.000000 6 N 2.562773 5.329267 8.715380 3.126954 4.786338 7 N 5.943729 4.734912 6.555646 2.780957 1.350842 8 N 7.164150 4.954520 6.384327 4.786938 2.190603 9 N 9.356667 12.831983 15.783014 9.531731 11.033037 10 C 3.868394 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840161 12 C 3.680462 2.958961 6.389107 2.405963 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917139 14 C 3.915310 4.121486 6.391100 2.807660 5.025572 15 C 1.752095 4.146316 7.832276 3.027806 4.299475 16 C 5.225330 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745428 3.672215 18 C 2.539673 6.249374 9.971246 4.400668 5.636401 19 C 6.528653 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111588 2.355019 4.134266 4.671745 21 C 5.965241 3.795992 6.095385 4.204366 1.343442 22 C 1.713746 5.999312 10.143450 5.147142 5.862907 23 C 7.489791 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624610 11.129421 5.190159 6.579020 25 C 7.083932 5.361427 6.620435 4.022212 2.088780 26 C 4.709848 8.715535 12.433828 6.560324 7.713708 27 C 4.973597 8.046741 11.068389 4.897745 6.640162 28 C 6.084225 9.988010 13.536796 7.477768 8.723377 29 C 6.292200 9.408166 12.289120 6.065195 7.786640 30 C 6.770532 10.305651 13.477213 7.270509 8.761503 31 C 8.196128 11.695021 14.736590 8.493716 9.994630 32 H 2.772040 2.352294 6.060891 3.302977 4.110725 33 H 3.292265 3.891147 7.444420 2.589354 2.073134 34 H 3.408383 2.301766 6.355287 3.353323 2.059409 35 H 4.377553 4.973265 6.953523 2.516182 5.183564 36 H 4.786385 3.942312 5.459465 3.088774 5.175385 37 H 3.819869 4.631925 7.073283 3.839014 5.939217 38 H 5.213666 4.605513 6.405973 0.977034 2.440561 39 H 6.462996 4.493011 4.499415 2.319492 3.869516 40 H 6.929779 2.571504 2.608267 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470590 42 H 5.868732 3.415427 6.113232 4.877753 2.132966 43 H 2.449011 6.808231 11.101781 6.192161 6.687866 44 H 8.019487 6.365051 7.119602 4.617956 3.129902 45 H 4.442810 8.692048 12.671440 7.061768 7.970956 46 H 4.898033 7.424185 10.143886 3.962496 5.976681 47 H 6.786612 10.847481 14.530954 8.518973 9.634364 48 H 7.114954 9.884693 12.409016 6.215300 8.084467 6 7 8 9 10 6 N 0.000000 7 N 5.070913 0.000000 8 N 6.939624 2.255696 0.000000 9 N 7.609533 10.634277 12.619178 0.000000 10 C 3.223553 2.977720 4.496186 10.363231 0.000000 11 C 2.493973 4.455580 5.939486 10.043630 1.562500 12 C 3.558397 2.426513 3.608685 10.387124 1.547112 13 C 4.667687 3.429264 4.403597 11.811612 1.535048 14 C 3.024188 5.381473 7.022431 10.093701 2.551651 15 C 1.297229 4.886512 6.488280 8.869277 2.556515 16 C 5.517533 4.309032 4.669799 12.910739 2.578574 17 C 5.497028 3.725156 4.736825 12.209908 2.547212 18 C 1.376750 5.972381 7.734914 6.866381 4.435159 19 C 6.848784 5.234995 5.222379 14.210228 3.868332 20 C 6.832541 4.752537 5.280433 13.565735 3.843193 21 C 6.033071 2.198800 1.322379 12.217622 3.600856 22 C 2.313937 6.467524 7.934242 7.778901 4.814400 23 C 7.394417 5.396469 5.486746 14.486445 4.333887 24 C 2.451910 6.674438 8.569349 5.396371 5.539188 25 C 6.379878 1.324081 1.352869 11.665282 4.125835 26 C 3.741733 7.859465 9.644543 4.833329 6.831517 27 C 2.825748 6.459704 8.534836 4.836368 5.589062 28 C 4.875512 8.708248 10.559799 3.510786 7.926312 29 C 4.210826 7.464000 9.553127 3.513664 6.879905 30 C 5.069505 8.536813 10.523280 2.592375 7.953563 31 C 6.464841 9.663520 11.654174 1.162900 9.269893 32 H 3.328822 4.972265 6.097743 10.936929 2.144730 33 H 2.931754 2.727348 4.165241 9.403457 2.158223 34 H 4.035039 3.302301 3.920739 11.067089 2.193610 35 H 2.790002 5.280796 7.162722 9.304261 2.824951 36 H 4.061023 5.508388 6.979653 11.054954 2.766181 37 H 3.260358 6.386677 7.983228 10.143516 3.501704 38 H 3.771068 1.927693 4.060080 9.676667 1.934087 39 H 5.267569 3.577579 4.978964 11.507545 2.704054 40 H 7.580475 6.066836 5.770922 15.048760 4.731673 41 H 7.575995 5.333839 5.874444 13.979521 4.713006 42 H 6.384552 3.228064 2.150396 12.828818 4.008289 43 H 3.357448 7.326752 8.676286 7.751873 5.834318 44 H 7.085317 2.103133 2.148642 11.821529 4.961084 45 H 4.105506 8.282551 9.911924 5.634794 7.129417 46 H 2.441786 5.708262 7.866284 5.657898 4.799451 47 H 5.843153 9.662328 11.438504 3.490120 8.908830 48 H 4.840442 7.591846 9.740654 3.495447 7.202463 11 12 13 14 15 11 C 0.000000 12 C 2.546591 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078115 0.000000 15 C 1.505245 2.900892 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840865 4.487821 17 C 3.564623 3.644590 1.396942 3.624532 4.915840 18 C 3.674173 4.430600 5.906458 4.277750 2.220352 19 C 4.441621 4.406377 2.451469 4.858856 5.824878 20 C 4.739307 4.810588 2.442033 4.682423 6.167718 21 C 4.904415 2.535390 3.620224 6.122286 5.429758 22 C 3.914606 4.574181 6.191601 4.755696 2.439139 23 C 5.071455 5.093524 2.798980 5.190294 6.527000 24 C 4.937444 5.543389 7.039907 5.328382 3.582639 25 C 5.643582 3.476210 4.234971 6.569860 6.144497 26 C 6.169193 6.689540 8.337952 6.600704 4.730885 27 C 5.212649 5.777988 7.045879 5.373699 4.116128 28 C 7.358902 7.810989 9.438501 7.674794 5.977200 29 C 6.574465 7.043230 8.314341 6.644272 5.501769 30 C 7.539533 7.971590 9.434575 7.699978 6.305959 31 C 8.913909 9.291655 10.732741 9.006049 7.716908 32 H 1.094751 2.823938 2.626623 2.153542 2.108741 33 H 2.796540 1.093134 3.465572 4.139320 2.570714 34 H 2.763996 1.090055 2.831465 4.235993 3.112290 35 H 2.163328 4.173770 3.550869 1.090814 2.739575 36 H 2.172414 4.241507 2.706798 1.093046 3.441654 37 H 2.165124 4.702850 4.018021 1.093194 2.718949 38 H 3.220035 2.404580 2.743662 3.774722 3.745170 39 H 3.748196 3.875577 2.128540 3.623740 4.939886 40 H 5.154343 5.089974 3.427464 5.639886 6.465345 41 H 5.621765 5.719645 3.427543 5.384583 7.025902 42 H 5.094099 2.876376 3.923196 6.399901 5.613219 43 H 4.949479 5.453525 7.193322 5.796520 3.499384 44 H 6.491989 4.459097 5.035331 7.285574 6.982858 45 H 6.358056 6.877048 8.610107 6.906319 4.863029 46 H 4.554670 5.167823 6.194161 4.614004 3.703126 47 H 8.300479 8.719315 10.425331 8.649485 6.876041 48 H 7.036414 7.468418 8.560270 6.974949 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638271 6.819228 0.000000 19 C 1.385094 2.783140 7.997604 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749314 4.310690 6.805457 4.513106 4.996261 22 C 6.654346 7.295805 1.373546 8.005636 8.559616 23 C 2.369242 2.387137 8.648403 1.387380 1.386452 24 C 7.910152 7.797607 1.470274 9.262302 9.166514 25 C 4.891066 4.357384 7.234417 5.566049 5.089735 26 C 9.125718 9.157979 2.511752 10.491475 10.523049 27 C 8.103119 7.571863 2.480184 9.406866 8.945048 28 C 10.318583 10.149675 3.780782 11.677303 11.528209 29 C 9.422741 8.738920 3.760231 10.709527 10.101955 30 C 10.458645 9.968727 4.274034 11.783290 11.343954 31 C 11.803161 11.185471 5.703488 13.113492 12.551172 32 H 2.739083 3.840412 4.309392 3.964938 4.806072 33 H 4.138074 4.493651 3.601897 5.471380 5.750680 34 H 2.892992 4.130119 4.760270 4.172762 5.125795 35 H 4.573124 3.844165 4.086316 5.594142 4.999554 36 H 3.385457 2.992914 5.344233 4.165916 3.840260 37 H 4.555322 4.623509 4.298508 5.515390 5.570461 38 H 4.028243 2.921368 4.919089 5.086811 4.241244 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153235 3.866448 8.647876 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673523 4.796420 7.078592 4.364074 5.360495 43 H 7.572301 8.335507 2.219036 8.912433 9.585645 44 H 5.780116 4.911277 7.940756 6.351338 5.550894 45 H 9.253196 9.552987 2.745352 10.620599 10.891502 46 H 7.335039 6.607425 2.664310 8.594652 7.969983 47 H 11.252835 11.181909 4.657736 12.619998 12.558922 48 H 9.759418 8.818152 4.628111 10.992004 10.148710 21 22 23 24 25 21 C 0.000000 22 C 6.867512 0.000000 23 C 5.063308 8.846824 0.000000 24 C 7.786035 2.540563 9.801304 0.000000 25 C 2.087619 7.659422 5.630175 7.912502 0.000000 26 C 8.847656 3.033577 11.104913 1.402816 9.047211 27 C 7.918453 3.774904 9.755222 1.402566 7.686489 28 C 9.873924 4.416549 12.207281 2.425100 9.858157 29 C 9.047768 4.958018 10.988542 2.425083 8.621183 30 C 9.970268 5.223011 12.161126 2.803999 9.669443 31 C 11.190948 6.628979 13.430968 4.233473 10.738303 32 H 4.946817 4.215609 4.831423 5.688059 6.037823 33 H 3.207410 3.818872 6.134439 4.615544 3.868704 34 H 2.649753 4.587637 5.116978 6.016655 4.136121 35 H 6.394344 4.860311 5.746439 4.886336 6.514139 36 H 6.149226 5.780916 4.332967 6.391111 6.576131 37 H 7.005726 4.634503 5.942482 5.357864 7.589635 38 H 3.681412 5.662933 5.141186 5.599654 3.149104 39 H 4.699347 7.278290 3.375277 7.419474 4.306498 40 H 5.019329 8.504637 2.161953 9.976479 6.308735 41 H 5.786028 9.433601 2.144037 9.841823 5.563816 42 H 1.081225 6.933378 5.151045 8.176015 3.147224 43 H 7.604794 1.080540 9.817462 2.949981 8.465621 44 H 3.132855 8.480299 6.223480 8.477149 1.081300 45 H 9.022585 2.738778 11.351470 2.164044 9.449667 46 H 7.295134 4.034303 8.845745 2.145321 6.955620 47 H 10.738685 5.079315 13.199940 3.408909 10.783063 48 H 9.356996 5.899335 11.139328 3.408914 8.699852 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810708 6.135813 8.077097 7.514725 8.391471 33 H 5.711269 4.899747 6.804219 6.136608 6.993283 34 H 7.054677 6.459497 8.268231 7.765159 8.588269 35 H 6.218212 4.678499 7.157641 5.863363 7.011502 36 H 7.681717 6.358343 8.739045 7.596718 8.708119 37 H 6.509727 5.556601 7.608094 6.806776 7.743825 38 H 6.931576 5.233681 7.778673 6.306027 7.511945 39 H 8.809203 7.014397 9.693009 8.088987 9.378341 40 H 11.146732 10.229909 12.381624 11.560006 12.577647 41 H 11.223117 9.490938 12.155841 10.570240 11.864576 42 H 9.169189 8.471505 10.276787 9.657559 10.504985 43 H 2.928298 4.320988 4.264207 5.322740 5.305431 44 H 9.610231 8.099993 10.308308 8.911084 9.992349 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308653 3.266091 0.000000 34 H 9.947911 2.613178 1.780647 0.000000 35 H 8.253528 3.059570 4.236412 4.734749 0.000000 36 H 9.986887 2.501908 4.709843 4.536119 1.776806 37 H 9.053678 2.480243 4.848700 4.879251 1.774771 38 H 8.676366 4.034271 2.581470 3.457316 3.469739 39 H 10.526383 4.294653 4.527794 4.586461 3.524154 40 H 13.934623 4.494935 6.149070 4.652554 6.469004 41 H 13.009055 5.783255 6.605272 6.127334 5.557043 42 H 11.772460 4.907612 3.594991 2.551402 6.828954 43 H 6.640984 5.149687 4.662027 5.370424 5.916748 44 H 10.962746 6.969926 4.761706 5.188189 7.111024 45 H 4.582913 6.844982 5.921277 7.079266 6.683500 46 H 4.601502 5.562986 4.407011 5.949212 3.821468 47 H 2.673087 8.957340 7.696132 9.110839 8.177074 48 H 2.675442 8.042479 6.624622 8.287343 6.081250 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977020 4.810022 0.000000 39 H 3.128250 4.679207 2.436522 0.000000 40 H 4.977228 6.168498 6.063166 4.950504 0.000000 41 H 4.501197 6.270265 4.793163 2.503316 4.298257 42 H 6.415359 7.181844 4.510656 5.360601 4.650390 43 H 6.817140 5.595817 6.657947 8.339775 9.342871 44 H 7.260025 8.336291 3.674930 4.696774 7.128559 45 H 7.993370 6.720326 7.462440 9.316090 11.186739 46 H 5.525627 4.944582 4.318929 5.993786 9.470383 47 H 9.725512 8.521619 8.810722 10.751660 13.286379 48 H 7.841968 7.221276 6.389080 8.062058 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239337 0.000000 43 H 10.478927 7.598384 0.000000 44 H 5.837692 4.163681 9.288344 0.000000 45 H 11.662567 9.221010 2.269550 10.095546 0.000000 46 H 8.469983 7.912928 4.787382 7.344828 4.295206 47 H 13.207957 11.094246 4.716706 11.240000 2.456075 48 H 10.513070 10.057289 6.343990 8.869036 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627393 0.0596697 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379371142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2820. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2493 1019. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2820. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000118 -0.000000990 -0.000000658 2 9 0.000000093 -0.000000819 -0.000000291 3 9 0.000000079 0.000000176 -0.000000132 4 8 -0.000000083 0.000000440 0.000000084 5 7 -0.000000063 -0.000000469 0.000000925 6 7 0.000000208 -0.000000010 -0.000000449 7 7 -0.000000111 0.000000003 0.000000870 8 7 -0.000000148 -0.000000487 0.000001440 9 7 -0.000000007 0.000001083 0.000000114 10 6 0.000000078 -0.000000072 0.000000020 11 6 0.000000013 -0.000000066 -0.000000463 12 6 -0.000000027 -0.000000432 0.000000397 13 6 0.000000015 0.000000066 -0.000000108 14 6 0.000000161 0.000000255 -0.000000915 15 6 0.000000082 -0.000000331 -0.000000409 16 6 -0.000000085 -0.000000438 -0.000000069 17 6 -0.000000055 0.000000460 0.000000021 18 6 -0.000000013 -0.000000258 -0.000000490 19 6 0.000000178 -0.000000324 -0.000000141 20 6 -0.000000088 0.000000503 0.000000047 21 6 -0.000000145 -0.000000559 0.000001156 22 6 0.000000194 -0.000000732 -0.000000505 23 6 -0.000000061 0.000000132 -0.000000275 24 6 0.000000012 0.000000018 -0.000000285 25 6 -0.000000291 0.000000114 0.000001709 26 6 0.000000007 -0.000000251 -0.000000301 27 6 -0.000000079 0.000000481 -0.000000102 28 6 0.000000066 0.000000022 -0.000000058 29 6 -0.000000152 0.000000758 -0.000000051 30 6 0.000000008 0.000000584 -0.000000120 31 6 -0.000000085 0.000000796 0.000000070 32 1 0.000000112 -0.000000454 -0.000000670 33 1 -0.000000022 -0.000000437 0.000000427 34 1 0.000000037 -0.000000826 0.000000226 35 1 0.000000047 0.000000625 -0.000000722 36 1 0.000000083 0.000000428 -0.000000892 37 1 0.000000137 0.000000215 -0.000001215 38 1 -0.000000088 0.000000458 0.000000505 39 1 -0.000000044 0.000000784 0.000000135 40 1 0.000000075 -0.000000662 -0.000000337 41 1 -0.000000086 0.000000882 0.000000063 42 1 -0.000000047 -0.000001022 0.000000968 43 1 0.000000151 -0.000001021 -0.000000553 44 1 -0.000000225 0.000000237 0.000001763 45 1 0.000000100 -0.000000562 -0.000000498 46 1 -0.000000023 0.000000649 -0.000000059 47 1 0.000000067 -0.000000096 -0.000000277 48 1 -0.000000096 0.000001148 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001763 RMS 0.000000496 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 0.000000036 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 18 100 DE= -2.32D-11 DEPred=-3.55D-12 R= 6.53D+00 Trust test= 6.53D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00116 0.00233 0.00308 0.00362 0.00534 Eigenvalues --- 0.00557 0.00959 0.01283 0.01483 0.01535 Eigenvalues --- 0.01803 0.01935 0.02004 0.02054 0.02064 Eigenvalues --- 0.02126 0.02134 0.02162 0.02165 0.02177 Eigenvalues --- 0.02193 0.02201 0.02205 0.02230 0.02244 Eigenvalues --- 0.02257 0.02266 0.02281 0.02296 0.02460 Eigenvalues --- 0.02506 0.02588 0.02875 0.03134 0.03896 Eigenvalues --- 0.04852 0.04922 0.05486 0.05610 0.05654 Eigenvalues --- 0.05711 0.05821 0.06276 0.06413 0.06516 Eigenvalues --- 0.06929 0.08227 0.08296 0.09282 0.12393 Eigenvalues --- 0.14227 0.14940 0.15374 0.15965 0.15990 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16049 0.16074 0.16186 0.16746 0.17703 Eigenvalues --- 0.17944 0.18761 0.19990 0.22005 0.22219 Eigenvalues --- 0.22706 0.23053 0.23248 0.24032 0.24126 Eigenvalues --- 0.24539 0.24639 0.24774 0.24969 0.25048 Eigenvalues --- 0.25205 0.25800 0.25828 0.26484 0.27256 Eigenvalues --- 0.27443 0.28348 0.29190 0.29867 0.30938 Eigenvalues --- 0.32378 0.32941 0.34022 0.34455 0.34485 Eigenvalues --- 0.34505 0.34579 0.34833 0.34923 0.35230 Eigenvalues --- 0.35396 0.35409 0.35481 0.35519 0.35535 Eigenvalues --- 0.35613 0.35691 0.35963 0.35977 0.36052 Eigenvalues --- 0.36494 0.41395 0.42119 0.42398 0.42491 Eigenvalues --- 0.43061 0.44462 0.45021 0.45489 0.46434 Eigenvalues --- 0.46591 0.46704 0.47383 0.47589 0.47674 Eigenvalues --- 0.48428 0.49411 0.50149 0.51372 0.52622 Eigenvalues --- 0.53277 0.54133 0.55753 0.56993 0.61099 Eigenvalues --- 0.63324 0.67177 1.26497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.71927214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15583910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 0.00000 0.00000 0.00000 0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 0.00000 0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 0.00000 0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07318 -0.00000 0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A73 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 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D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.684945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735723 2.573459 2 9 0 -3.567714 -1.080796 1.756223 3 9 0 -7.015167 -1.102649 -1.407329 4 8 0 -0.869541 0.254833 -1.276633 5 7 0 -2.101408 2.039941 0.701055 6 7 0 1.542115 -1.029971 0.243576 7 7 0 -1.792104 2.733222 -0.416293 8 7 0 -3.458179 3.759793 0.705540 9 7 0 8.625533 0.996983 -1.659489 10 6 0 -1.554067 -0.222830 -0.148143 11 6 0 -0.890936 -1.577611 0.259574 12 6 0 -1.412760 0.801640 1.002529 13 6 0 -3.035296 -0.462273 -0.472183 14 6 0 -0.803688 -2.531198 -0.935097 15 6 0 0.471255 -1.400494 0.875062 16 6 0 -3.968250 -0.876540 0.479097 17 6 0 -3.517115 -0.278014 -1.770391 18 6 0 2.642939 -0.980772 1.068927 19 6 0 -5.306172 -1.098195 0.197462 20 6 0 -4.851313 -0.488160 -2.104647 21 6 0 -3.097126 2.664160 1.352003 22 6 0 2.394492 -1.330961 2.373637 23 6 0 -5.726276 -0.895025 -1.109083 24 6 0 3.935801 -0.567074 0.504065 25 6 0 -2.635845 3.752548 -0.368690 26 6 0 5.120703 -0.612701 1.253612 27 6 0 3.993194 -0.111777 -0.821304 28 6 0 6.326430 -0.211316 0.702662 29 6 0 5.194618 0.291284 -1.382633 30 6 0 6.371498 0.245308 -0.622803 31 6 0 7.614122 0.659719 -1.195120 32 1 0 -1.539171 -2.019392 1.023184 33 1 0 -0.350879 1.020546 1.141926 34 1 0 -1.825740 0.413259 1.933564 35 1 0 -0.142110 -2.116932 -1.697050 36 1 0 -1.792075 -2.691358 -1.373490 37 1 0 -0.407297 -3.498352 -0.614845 38 1 0 -1.043316 1.214368 -1.337380 39 1 0 -2.808360 0.031739 -2.530127 40 1 0 -5.993345 -1.417624 0.971687 41 1 0 -5.213282 -0.341965 -3.116034 42 1 0 -3.514923 2.294120 2.278049 43 1 0 3.077212 -1.367817 3.210358 44 1 0 -2.648508 4.514069 -1.136242 45 1 0 5.108005 -0.972533 2.277375 46 1 0 3.076940 -0.079002 -1.400283 47 1 0 7.237929 -0.251457 1.289560 48 1 0 5.229510 0.643797 -2.408118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434420 0.000000 3 F 8.741262 4.679046 0.000000 4 O 4.623874 4.273435 6.295122 0.000000 5 N 5.083533 3.605888 6.202111 2.935192 0.000000 6 N 2.562773 5.329262 8.715380 3.126954 4.786325 7 N 5.943739 4.734907 6.555642 2.780956 1.350842 8 N 7.164156 4.954516 6.384334 4.786941 2.190603 9 N 9.356668 12.831972 15.783014 9.531726 11.033004 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364775 2.391284 3.840160 12 C 3.680468 2.958960 6.389108 2.405964 1.448624 13 C 5.015975 2.373148 4.138110 2.419064 2.917140 14 C 3.915305 4.121493 6.391106 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027810 4.299472 16 C 5.225329 1.353957 3.590742 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745427 3.672218 18 C 2.539673 6.249367 9.971245 4.400669 5.636387 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134265 4.671748 21 C 5.965245 3.795990 6.095392 4.204368 1.343442 22 C 1.713746 5.999306 10.143447 5.147147 5.862902 23 C 7.489789 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624601 11.129420 5.190157 6.578999 25 C 7.083941 5.361422 6.620436 4.022214 2.088780 26 C 4.709848 8.715522 12.433825 6.560319 7.713671 27 C 4.973598 8.046737 11.068391 4.897747 6.640154 28 C 6.084225 9.987996 13.536793 7.477761 8.723337 29 C 6.292201 9.408160 12.289122 6.065195 7.786626 30 C 6.770533 10.305641 13.477213 7.270504 8.761474 31 C 8.196128 11.695010 14.736590 8.493711 9.994599 32 H 2.772039 2.352296 6.060887 3.302977 4.110725 33 H 3.292276 3.891147 7.444421 2.589353 2.073134 34 H 3.408385 2.301765 6.355289 3.353323 2.059409 35 H 4.377547 4.973272 6.953534 2.516183 5.183565 36 H 4.786382 3.942323 5.459472 3.088768 5.175385 37 H 3.819860 4.631930 7.073286 3.839014 5.939216 38 H 5.213677 4.605512 6.405971 0.977034 2.440563 39 H 6.462998 4.493011 4.499415 2.319491 3.869521 40 H 6.929776 2.571504 2.608265 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754750 5.470595 42 H 5.868732 3.415427 6.113244 4.877756 2.132966 43 H 2.449010 6.808225 11.101777 6.192168 6.687864 44 H 8.019496 6.365045 7.119601 4.617956 3.129902 45 H 4.442810 8.692031 12.671435 7.061760 7.970911 46 H 4.898034 7.424186 10.143891 3.962505 5.976690 47 H 6.786612 10.847465 14.530949 8.518964 9.634317 48 H 7.114955 9.884690 12.409020 6.215302 8.084462 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939610 2.255696 0.000000 9 N 7.609534 10.634248 12.619135 0.000000 10 C 3.223549 2.977719 4.496188 10.363222 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558384 2.426513 3.608685 10.387098 1.547112 13 C 4.667685 3.429262 4.403601 11.811606 1.535048 14 C 3.024193 5.381472 7.022434 10.093711 2.551651 15 C 1.297229 4.886512 6.488278 8.869277 2.556516 16 C 5.517530 4.309027 4.669800 12.910732 2.578575 17 C 5.497028 3.725156 4.736834 12.209906 2.547212 18 C 1.376750 5.972373 7.734898 6.866381 4.435155 19 C 6.848782 5.234990 5.222382 14.210222 3.868332 20 C 6.832542 4.752536 5.280443 13.565735 3.843193 21 C 6.033056 2.198800 1.322379 12.217581 3.600858 22 C 2.313937 6.467525 7.934234 7.778901 4.814400 23 C 7.394417 5.396465 5.486753 14.486444 4.333887 24 C 2.451910 6.674422 8.569324 5.396371 5.539182 25 C 6.379868 1.324081 1.352869 11.665245 4.125836 26 C 3.741735 7.859433 9.644496 4.833329 6.831506 27 C 2.825746 6.459701 8.534827 4.836368 5.589060 28 C 4.875513 8.708213 10.559749 3.510786 7.926301 29 C 4.210825 7.463991 9.553110 3.513664 6.879900 30 C 5.069505 8.536789 10.523243 2.592375 7.953555 31 C 6.464841 9.663492 11.654133 1.162900 9.269884 32 H 3.328823 4.972264 6.097743 10.936930 2.144730 33 H 2.931736 2.727349 4.165240 9.403427 2.158223 34 H 4.035024 3.302301 3.920739 11.067062 2.193609 35 H 2.790005 5.280797 7.162727 9.304269 2.824953 36 H 4.061026 5.508384 6.979658 11.054963 2.766180 37 H 3.260368 6.386676 7.983230 10.143537 3.501704 38 H 3.771066 1.927693 4.060083 9.676655 1.934086 39 H 5.267570 3.577580 4.978976 11.507546 2.704053 40 H 7.580473 6.066831 5.770923 15.048754 4.731674 41 H 7.575997 5.333839 5.874456 13.979524 4.713006 42 H 6.384536 3.228064 2.150396 12.828774 4.008292 43 H 3.357448 7.326757 8.676280 7.751875 5.834319 44 H 7.085308 2.103133 2.148642 11.821492 4.961084 45 H 4.105509 8.282510 9.911866 5.634794 7.129404 46 H 2.441782 5.708277 7.866296 5.657899 4.799455 47 H 5.843155 9.662285 11.438441 3.490120 8.908816 48 H 4.840440 7.591846 9.740649 3.495448 7.202461 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840871 4.487820 17 C 3.564622 3.644592 1.396942 3.624533 4.915840 18 C 3.674173 4.430586 5.906455 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858862 5.824877 20 C 4.739306 4.810589 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574176 6.191599 4.755696 2.439139 23 C 5.071455 5.093525 2.798980 5.190299 6.527000 24 C 4.937444 5.543370 7.039903 5.328389 3.582639 25 C 5.643582 3.476210 4.234972 6.569862 6.144496 26 C 6.169195 6.689510 8.337944 6.600718 4.730886 27 C 5.212648 5.777979 7.045878 5.373698 4.116127 28 C 7.358904 7.810958 9.438493 7.674809 5.977201 29 C 6.574464 7.043217 8.314340 6.644273 5.501768 30 C 7.539533 7.971566 9.434570 7.699987 6.305959 31 C 8.913910 9.291631 10.732735 9.006059 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570711 34 H 2.763994 1.090055 2.831466 4.235992 3.112284 35 H 2.163328 4.173768 3.550876 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404581 2.743661 3.774721 3.745174 39 H 3.748193 3.875578 2.128540 3.623738 4.939887 40 H 5.154345 5.089975 3.427464 5.639894 6.465345 41 H 5.621764 5.719647 3.427543 5.384585 7.025902 42 H 5.094100 2.876376 3.923203 6.399906 5.613213 43 H 4.949479 5.453522 7.193321 5.796519 3.499383 44 H 6.491989 4.459096 5.035331 7.285575 6.982858 45 H 6.358060 6.877012 8.610097 6.906339 4.863032 46 H 4.554667 5.167827 6.194165 4.613993 3.703124 47 H 8.300482 8.719278 10.425321 8.649504 6.876043 48 H 7.036412 7.468412 8.560271 6.974945 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819228 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749317 4.310699 6.805439 4.513110 4.996271 22 C 6.654342 7.295805 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910147 7.797607 1.470274 9.262298 9.166514 25 C 4.891064 4.357389 7.234406 5.566047 5.089740 26 C 9.125709 9.157975 2.511752 10.491467 10.523047 27 C 8.103117 7.571866 2.480184 9.406865 8.945051 28 C 10.318573 10.149671 3.780783 11.677295 11.528207 29 C 9.422739 8.738921 3.760231 10.709525 10.101958 30 C 10.458638 9.968725 4.274034 11.783284 11.343955 31 C 11.803154 11.185469 5.703488 13.113487 12.551173 32 H 2.739082 3.840407 4.309393 3.964936 4.806067 33 H 4.138074 4.493651 3.601881 5.471381 5.750681 34 H 2.892993 4.130121 4.760253 4.172763 5.125797 35 H 4.573133 3.844172 4.086317 5.594152 4.999562 36 H 3.385467 2.992912 5.344236 4.165925 3.840261 37 H 4.555326 4.623508 4.298516 5.515393 5.570461 38 H 4.028241 2.921367 4.919089 5.086809 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673529 4.796431 7.078570 4.364082 5.360508 43 H 7.572296 8.335507 2.219037 8.912427 9.585644 44 H 5.780113 4.911281 7.940746 6.351334 5.550897 45 H 9.253184 9.552982 2.745353 10.620589 10.891498 46 H 7.335042 6.607431 2.664309 8.594655 7.969989 47 H 11.252823 11.181904 4.657736 12.619988 12.558918 48 H 9.759417 8.818156 4.628111 10.992005 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867502 0.000000 23 C 5.063316 8.846821 0.000000 24 C 7.786009 2.540563 9.801303 0.000000 25 C 2.087619 7.659420 5.630176 7.912482 0.000000 26 C 8.847610 3.033576 11.104908 1.402817 9.047171 27 C 7.918442 3.774905 9.755224 1.402566 7.686484 28 C 9.873875 4.416549 12.207277 2.425100 9.858113 29 C 9.047750 4.958019 10.988543 2.425083 8.621171 30 C 9.970232 5.223012 12.161125 2.803999 9.669412 31 C 11.190909 6.628980 13.430966 4.233473 10.738269 32 H 4.946818 4.215609 4.831419 5.688060 6.037823 33 H 3.207409 3.818869 6.134439 4.615520 3.868704 34 H 2.649754 4.587627 5.116981 6.016633 4.136121 35 H 6.394348 4.860308 5.746449 4.886341 6.514143 36 H 6.149231 5.780916 4.332974 6.391116 6.576131 37 H 7.005728 4.634504 5.942484 5.357878 7.589636 38 H 3.681414 5.662939 5.141184 5.599649 3.149106 39 H 4.699357 7.278291 3.375277 7.419475 4.306506 40 H 5.019331 8.504632 2.161953 9.976474 6.308732 41 H 5.786040 9.433601 2.144037 9.841825 5.563823 42 H 1.081225 6.933364 5.151057 8.175986 3.147224 43 H 7.604786 1.080540 9.817459 2.949981 8.465622 44 H 3.132855 8.480299 6.223479 8.477130 1.081300 45 H 9.022528 2.738775 11.351464 2.164044 9.449617 46 H 7.295142 4.034304 8.845750 2.145320 6.955636 47 H 10.738625 5.079315 13.199934 3.408909 10.783008 48 H 9.356989 5.899337 11.139332 3.408914 8.699852 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454569 1.429475 32 H 6.810712 6.135812 8.077100 7.514725 8.391472 33 H 5.711233 4.899734 6.804182 6.136591 6.993254 34 H 7.054643 6.459486 8.268197 7.765144 8.588243 35 H 6.218224 4.678495 7.157653 5.863363 7.011509 36 H 7.681730 6.358340 8.739058 7.596717 8.708126 37 H 6.509754 5.556604 7.608122 6.806783 7.743843 38 H 6.931562 5.233683 7.778657 6.306025 7.511935 39 H 8.809201 7.014401 9.693008 8.088990 9.378341 40 H 11.146723 10.229908 12.381616 11.560004 12.577641 41 H 11.223117 9.490942 12.155841 10.570245 11.864578 42 H 9.169140 8.471491 10.276735 9.657539 10.504946 43 H 2.928296 4.320991 4.264206 5.322743 5.305433 44 H 9.610193 8.099990 10.308265 8.911074 9.992319 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308623 3.266093 0.000000 34 H 9.947884 2.613179 1.780647 0.000000 35 H 8.253536 3.059570 4.236406 4.734748 0.000000 36 H 9.986895 2.501909 4.709840 4.536120 1.776806 37 H 9.053698 2.480242 4.848697 4.879248 1.774771 38 H 8.676354 4.034271 2.581471 3.457317 3.469740 39 H 10.526383 4.294648 4.527795 4.586463 3.524159 40 H 13.934617 4.494935 6.149071 4.652555 6.469014 41 H 13.009058 5.783251 6.605273 6.127337 5.557051 42 H 11.772418 4.907613 3.594989 2.551402 6.828958 43 H 6.640986 5.149686 4.662027 5.370416 5.916744 44 H 10.962712 6.969925 4.761706 5.188189 7.111027 45 H 4.582913 6.844987 5.921235 7.079226 6.683518 46 H 4.601503 5.562983 4.407014 5.949212 3.821453 47 H 2.673087 8.957345 7.696089 9.110800 8.177090 48 H 2.675443 8.042477 6.624612 8.287333 6.081245 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810022 0.000000 39 H 3.128242 4.679204 2.436522 0.000000 40 H 4.977240 6.168504 6.063164 4.950504 0.000000 41 H 4.501196 6.270265 4.793162 2.503316 4.298256 42 H 6.415367 7.181845 4.510658 5.360612 4.650397 43 H 6.817139 5.595816 6.657954 8.339777 9.342865 44 H 7.260023 8.336292 3.674931 4.696781 7.128554 45 H 7.993389 6.720361 7.462422 9.316087 11.186728 46 H 5.525615 4.944570 4.318943 5.993794 9.470386 47 H 9.725529 8.521653 8.810702 10.751657 13.286368 48 H 7.841962 7.221275 6.389083 8.062063 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239351 0.000000 43 H 10.478927 7.598370 0.000000 44 H 5.837697 4.163681 9.288346 0.000000 45 H 11.662566 9.220949 2.269543 10.095497 0.000000 46 H 8.469990 7.912932 4.787385 7.344846 4.295206 47 H 13.207956 11.094183 4.716704 11.239946 2.456075 48 H 10.513077 10.057278 6.343993 8.869038 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383127373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2626. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3501 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3428 3156. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000197 -0.000000810 -0.000000697 2 9 0.000000102 -0.000000832 -0.000000255 3 9 -0.000000135 0.000000138 -0.000000220 4 8 -0.000000068 0.000000409 0.000000171 5 7 -0.000000281 -0.000000178 0.000000756 6 7 -0.000000077 -0.000000013 -0.000000367 7 7 -0.000000159 0.000000067 0.000001380 8 7 -0.000000241 -0.000000326 0.000001653 9 7 -0.000000260 0.000000975 0.000000224 10 6 -0.000000051 -0.000000014 0.000000086 11 6 0.000000137 -0.000000173 -0.000000570 12 6 0.000000007 -0.000000402 0.000000311 13 6 -0.000000091 -0.000000045 -0.000000089 14 6 0.000000023 0.000000305 -0.000000865 15 6 0.000000030 -0.000000297 -0.000000467 16 6 0.000000227 -0.000000326 -0.000000270 17 6 0.000000046 0.000000491 0.000000146 18 6 0.000000184 -0.000000265 -0.000000237 19 6 -0.000000067 -0.000000355 -0.000000286 20 6 -0.000000039 0.000000539 -0.000000059 21 6 0.000000132 -0.000000933 0.000001071 22 6 0.000000063 -0.000000814 -0.000000495 23 6 0.000000173 0.000000118 0.000000033 24 6 0.000000059 -0.000000010 -0.000000301 25 6 -0.000000082 -0.000000173 0.000001230 26 6 0.000000144 -0.000000164 -0.000000372 27 6 -0.000000004 0.000000517 -0.000000141 28 6 -0.000000068 0.000000038 -0.000000286 29 6 -0.000000016 0.000000774 0.000000029 30 6 -0.000000128 0.000000495 0.000000014 31 6 0.000000178 0.000000924 -0.000000060 32 1 0.000000166 -0.000000473 -0.000000656 33 1 -0.000000051 -0.000000439 0.000000435 34 1 0.000000022 -0.000000801 0.000000226 35 1 0.000000058 0.000000611 -0.000000753 36 1 0.000000106 0.000000400 -0.000000917 37 1 0.000000166 0.000000183 -0.000001267 38 1 -0.000000069 0.000000434 0.000000513 39 1 -0.000000112 0.000000783 0.000000134 40 1 0.000000120 -0.000000667 -0.000000291 41 1 -0.000000078 0.000000884 0.000000046 42 1 -0.000000099 -0.000000977 0.000000982 43 1 0.000000167 -0.000001039 -0.000000588 44 1 -0.000000312 0.000000358 0.000001765 45 1 0.000000117 -0.000000629 -0.000000439 46 1 -0.000000073 0.000000692 -0.000000114 47 1 0.000000053 -0.000000140 -0.000000253 48 1 -0.000000111 0.000001162 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001765 RMS 0.000000500 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 0.000000048 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 18 101 DE= -1.23D-11 DEPred=-5.68D-12 R= 2.16D+00 Trust test= 2.16D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 Eigenvalues --- 0.00121 0.00229 0.00295 0.00361 0.00533 Eigenvalues --- 0.00569 0.00959 0.01294 0.01482 0.01532 Eigenvalues --- 0.01802 0.01934 0.02013 0.02053 0.02064 Eigenvalues --- 0.02126 0.02136 0.02162 0.02165 0.02178 Eigenvalues --- 0.02192 0.02202 0.02208 0.02230 0.02244 Eigenvalues --- 0.02256 0.02265 0.02280 0.02294 0.02461 Eigenvalues --- 0.02506 0.02588 0.02871 0.03145 0.03898 Eigenvalues --- 0.04866 0.04920 0.05479 0.05608 0.05646 Eigenvalues --- 0.05707 0.05830 0.06286 0.06399 0.06514 Eigenvalues --- 0.06928 0.08211 0.08292 0.09292 0.12435 Eigenvalues --- 0.14310 0.15001 0.15365 0.15967 0.15991 Eigenvalues --- 0.15997 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16050 0.16082 0.16187 0.16754 0.17678 Eigenvalues --- 0.17923 0.18771 0.20171 0.22014 0.22226 Eigenvalues --- 0.22717 0.23042 0.23250 0.24030 0.24118 Eigenvalues --- 0.24520 0.24644 0.24795 0.24968 0.25056 Eigenvalues --- 0.25278 0.25800 0.25830 0.26491 0.27264 Eigenvalues --- 0.27422 0.28350 0.29201 0.29875 0.30999 Eigenvalues --- 0.32373 0.32940 0.33986 0.34455 0.34485 Eigenvalues --- 0.34496 0.34565 0.34831 0.34928 0.35230 Eigenvalues --- 0.35396 0.35409 0.35479 0.35522 0.35548 Eigenvalues --- 0.35614 0.35698 0.35961 0.35986 0.36050 Eigenvalues --- 0.36510 0.41439 0.42083 0.42415 0.42428 Eigenvalues --- 0.43054 0.44407 0.45028 0.45524 0.46459 Eigenvalues --- 0.46612 0.46752 0.47402 0.47592 0.47667 Eigenvalues --- 0.48429 0.49411 0.50144 0.51421 0.52596 Eigenvalues --- 0.53258 0.54133 0.55794 0.56986 0.61163 Eigenvalues --- 0.63414 0.67204 1.26644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.13950145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21114181D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 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2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 -0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 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D11 1.09057 -0.00000 0.00000 -0.00000 -0.00000 1.09056 D12 -3.13076 -0.00000 0.00000 -0.00000 -0.00000 -3.13076 D13 2.10733 -0.00000 0.00000 -0.00001 -0.00001 2.10733 D14 -2.09205 -0.00000 0.00000 -0.00000 -0.00000 -2.09205 D15 -0.03019 0.00000 0.00000 -0.00000 -0.00000 -0.03019 D16 -0.00591 0.00000 0.00000 0.00000 0.00000 -0.00591 D17 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D18 -3.10989 0.00000 0.00000 0.00000 0.00000 -3.10989 D19 0.03820 0.00000 0.00000 0.00000 0.00000 0.03820 D20 -0.00641 0.00000 0.00000 0.00000 0.00000 -0.00641 D21 -3.12213 0.00000 0.00000 0.00001 0.00001 -3.12213 D22 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D23 -3.13358 -0.00000 0.00000 0.00000 0.00000 -3.13358 D24 0.00469 0.00000 0.00000 0.00000 0.00000 0.00469 D25 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D26 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D27 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13885 0.00000 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D102 0.01445 0.00000 0.00000 0.00001 0.00001 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00001 0.00001 -3.12795 D105 3.13657 0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D111 3.13071 -0.00000 0.00000 -0.00001 -0.00001 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.535130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741266 -1.735697 2.573474 2 9 0 -3.567716 -1.080795 1.756226 3 9 0 -7.015163 -1.102668 -1.407334 4 8 0 -0.869540 0.254830 -1.276628 5 7 0 -2.101416 2.039947 0.701044 6 7 0 1.542116 -1.029965 0.243584 7 7 0 -1.792103 2.733224 -0.416304 8 7 0 -3.458190 3.759796 0.705509 9 7 0 8.625533 0.996977 -1.659496 10 6 0 -1.554068 -0.222829 -0.148139 11 6 0 -0.890935 -1.577605 0.259588 12 6 0 -1.412768 0.801649 1.002528 13 6 0 -3.035295 -0.462277 -0.472181 14 6 0 -0.803685 -2.531200 -0.935077 15 6 0 0.471257 -1.400481 0.875074 16 6 0 -3.968250 -0.876544 0.479098 17 6 0 -3.517112 -0.278022 -1.770391 18 6 0 2.642942 -0.980764 1.068933 19 6 0 -5.306170 -1.098205 0.197460 20 6 0 -4.851309 -0.488174 -2.104648 21 6 0 -3.097141 2.664166 1.351980 22 6 0 2.394495 -1.330943 2.373646 23 6 0 -5.726272 -0.895040 -1.109085 24 6 0 3.935804 -0.567073 0.504067 25 6 0 -2.635847 3.752548 -0.368714 26 6 0 5.120720 -0.612776 1.253586 27 6 0 3.993182 -0.111705 -0.821279 28 6 0 6.326446 -0.211392 0.702635 29 6 0 5.194605 0.291355 -1.382609 30 6 0 6.371499 0.245305 -0.622805 31 6 0 7.614123 0.659714 -1.195124 32 1 0 -1.539168 -2.019383 1.023201 33 1 0 -0.350888 1.020557 1.141930 34 1 0 -1.825752 0.413272 1.933564 35 1 0 -0.142109 -2.116937 -1.697034 36 1 0 -1.792072 -2.691365 -1.373469 37 1 0 -0.407291 -3.498350 -0.614820 38 1 0 -1.043313 1.214366 -1.337379 39 1 0 -2.808357 0.031731 -2.530126 40 1 0 -5.993343 -1.417634 0.971686 41 1 0 -5.213277 -0.341982 -3.116037 42 1 0 -3.514947 2.294129 2.278024 43 1 0 3.077216 -1.367788 3.210367 44 1 0 -2.648505 4.514065 -1.136269 45 1 0 5.108032 -0.972673 2.277327 46 1 0 3.076917 -0.078875 -1.400239 47 1 0 7.237956 -0.251594 1.289511 48 1 0 5.229487 0.643923 -2.408075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434424 0.000000 3 F 8.741266 4.679046 0.000000 4 O 4.623871 4.273435 6.295122 0.000000 5 N 5.083534 3.605894 6.202112 2.935191 0.000000 6 N 2.562773 5.329264 8.715379 3.126952 4.786330 7 N 5.943735 4.734916 6.555651 2.780956 1.350842 8 N 7.164159 4.954526 6.384334 4.786937 2.190602 9 N 9.356667 12.831976 15.783012 9.531726 11.033013 10 C 3.868398 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364775 2.391283 3.840160 12 C 3.680469 2.958962 6.389107 2.405964 1.448624 13 C 5.015977 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121486 6.391102 2.807660 5.025572 15 C 1.752094 4.146315 7.832276 3.027807 4.299474 16 C 5.225332 1.353957 3.590743 3.736922 3.469906 17 C 6.255218 3.617185 3.612230 2.745427 3.672215 18 C 2.539673 6.249372 9.971246 4.400668 5.636396 19 C 6.528654 2.335011 2.344363 4.866963 4.513540 20 C 7.397163 4.111588 2.355019 4.134265 4.671746 21 C 5.965250 3.795997 6.095388 4.204365 1.343442 22 C 1.713746 5.999312 10.143450 5.147146 5.862910 23 C 7.489793 3.592197 1.339142 4.993808 5.003029 24 C 3.981608 7.624606 11.129419 5.190157 6.579010 25 C 7.083940 5.361432 6.620443 4.022211 2.088780 26 C 4.709848 8.715538 12.433830 6.560331 7.713720 27 C 4.973596 8.046729 11.068384 4.897730 6.640120 28 C 6.084224 9.988011 13.536797 7.477772 8.723382 29 C 6.292199 9.408154 12.289115 6.065182 7.786598 30 C 6.770532 10.305645 13.477211 7.270504 8.761484 31 C 8.196127 11.695015 14.736588 8.493711 9.994608 32 H 2.772039 2.352292 6.060890 3.302978 4.110726 33 H 3.292272 3.891147 7.444420 2.589356 2.073134 34 H 3.408392 2.301765 6.355286 3.353323 2.059409 35 H 4.377548 4.973266 6.953527 2.516183 5.183564 36 H 4.786382 3.942313 5.459467 3.088772 5.175385 37 H 3.819862 4.631924 7.073283 3.839014 5.939216 38 H 5.213671 4.605515 6.405976 0.977034 2.440560 39 H 6.462998 4.493011 4.499416 2.319491 3.869516 40 H 6.929780 2.571504 2.608266 5.839984 5.212985 41 H 8.352817 5.195446 2.597134 4.754751 5.470591 42 H 5.868742 3.415432 6.113232 4.877752 2.132966 43 H 2.449011 6.808231 11.101782 6.192165 6.687869 44 H 8.019493 6.365056 7.119612 4.617954 3.129902 45 H 4.442810 8.692056 12.671443 7.061780 7.970990 46 H 4.898032 7.424167 10.143879 3.962470 5.976615 47 H 6.786613 10.847486 14.530957 8.518981 9.634382 48 H 7.114953 9.884676 12.409009 6.215279 8.084407 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609534 10.634248 12.619144 0.000000 10 C 3.223550 2.977721 4.496187 10.363224 0.000000 11 C 2.493973 4.455579 5.939487 10.043631 1.562500 12 C 3.558391 2.426513 3.608685 10.387108 1.547111 13 C 4.667685 3.429267 4.403600 11.811607 1.535048 14 C 3.024191 5.381473 7.022432 10.093710 2.551651 15 C 1.297229 4.886509 6.488279 8.869277 2.556515 16 C 5.517531 4.309036 4.669805 12.910734 2.578574 17 C 5.497027 3.725159 4.736827 12.209904 2.547212 18 C 1.376749 5.972375 7.734908 6.866381 4.435158 19 C 6.848782 5.235000 5.222386 14.210223 3.868332 20 C 6.832541 4.752542 5.280437 13.565733 3.843193 21 C 6.033063 2.198800 1.322379 12.217594 3.600856 22 C 2.313937 6.467525 7.934244 7.778900 4.814402 23 C 7.394416 5.396474 5.486752 14.486442 4.333887 24 C 2.451910 6.674426 8.569336 5.396371 5.539185 25 C 6.379869 1.324081 1.352869 11.665247 4.125836 26 C 3.741731 7.859476 9.644557 4.833329 6.831521 27 C 2.825749 6.459656 8.534785 4.836368 5.589048 28 C 4.875511 8.708251 10.559804 3.510786 7.926314 29 C 4.210828 7.463951 9.553073 3.513664 6.879891 30 C 5.069505 8.536790 10.523253 2.592375 7.953557 31 C 6.464841 9.663493 11.654143 1.162900 9.269887 32 H 3.328823 4.972266 6.097744 10.936930 2.144730 33 H 2.931745 2.727347 4.165240 9.403440 2.158223 34 H 4.035034 3.302301 3.920739 11.067075 2.193609 35 H 2.790003 5.280796 7.162723 9.304269 2.824952 36 H 4.061025 5.508388 6.979655 11.054962 2.766180 37 H 3.260364 6.386676 7.983229 10.143532 3.501704 38 H 3.771062 1.927692 4.060079 9.676653 1.934087 39 H 5.267569 3.577580 4.978965 11.507543 2.704053 40 H 7.580473 6.066841 5.770930 15.048755 4.731673 41 H 7.575995 5.333843 5.874447 13.979520 4.713006 42 H 6.384546 3.228064 2.150396 12.828793 4.008289 43 H 3.357448 7.326753 8.676288 7.751871 5.834320 44 H 7.085307 2.103133 2.148642 11.821489 4.961084 45 H 4.105502 8.282583 9.911964 5.634795 7.129427 46 H 2.441790 5.708186 7.866206 5.657898 4.799427 47 H 5.843151 9.662345 11.438525 3.490120 8.908836 48 H 4.840444 7.591775 9.740575 3.495447 7.202443 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078116 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163786 3.101742 1.395333 3.840865 4.487820 17 C 3.564623 3.644590 1.396942 3.624534 4.915840 18 C 3.674172 4.430596 5.906457 4.277750 2.220352 19 C 4.441621 4.406377 2.451469 4.858857 5.824877 20 C 4.739307 4.810588 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620225 6.122287 5.429757 22 C 3.914606 4.574184 6.191602 4.755694 2.439140 23 C 5.071455 5.093524 2.798980 5.190295 6.527000 24 C 4.937443 5.543382 7.039905 5.328385 3.582639 25 C 5.643582 3.476210 4.234975 6.569861 6.144495 26 C 6.169191 6.689550 8.337955 6.600694 4.730883 27 C 5.212651 5.777957 7.045869 5.373718 4.116129 28 C 7.358900 7.810994 9.438503 7.674789 5.977200 29 C 6.574467 7.043200 8.314331 6.644290 5.501770 30 C 7.539533 7.971577 9.434571 7.699984 6.305959 31 C 8.913910 9.291641 10.732736 9.006057 7.716908 32 H 1.094751 2.823938 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139319 2.570712 34 H 2.763996 1.090055 2.831464 4.235992 3.112290 35 H 2.163328 4.173769 3.550872 1.090814 2.739574 36 H 2.172414 4.241507 2.706799 1.093046 3.441654 37 H 2.165124 4.702849 4.018021 1.093194 2.718949 38 H 3.220035 2.404579 2.743664 3.774722 3.745170 39 H 3.748196 3.875576 2.128540 3.623741 4.939887 40 H 5.154343 5.089975 3.427464 5.639887 6.465345 41 H 5.621765 5.719645 3.427543 5.384585 7.025902 42 H 5.094100 2.876377 3.923196 6.399903 5.613219 43 H 4.949479 5.453528 7.193324 5.796519 3.499384 44 H 6.491989 4.459096 5.035335 7.285575 6.982856 45 H 6.358051 6.877075 8.610115 6.906298 4.863026 46 H 4.554675 5.167773 6.194144 4.614038 3.703128 47 H 8.300477 8.719329 10.425336 8.649473 6.876040 48 H 7.036417 7.468376 8.560256 6.974976 6.131836 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749318 4.310690 6.805452 4.513110 4.996262 22 C 6.654346 7.295806 1.373546 8.005636 8.559618 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797606 1.470274 9.262300 9.166513 25 C 4.891071 4.357387 7.234410 5.566056 5.089741 26 C 9.125721 9.157982 2.511751 10.491476 10.523051 27 C 8.103109 7.571856 2.480184 9.406858 8.945042 28 C 10.318584 10.149677 3.780782 11.677303 11.528211 29 C 9.422731 8.738912 3.760231 10.709519 10.101950 30 C 10.458640 9.968724 4.274034 11.783286 11.343953 31 C 11.803156 11.185468 5.703488 13.113488 12.551170 32 H 2.739082 3.840411 4.309392 3.964937 4.806071 33 H 4.138073 4.493651 3.601893 5.471380 5.750681 34 H 2.892991 4.130117 4.760267 4.172760 5.125793 35 H 4.573126 3.844169 4.086315 5.594145 4.999558 36 H 3.385459 2.992914 5.344234 4.165917 3.840261 37 H 4.555322 4.623510 4.298510 5.515389 5.570461 38 H 4.028245 2.921370 4.919086 5.086813 4.241247 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673525 4.796419 7.078588 4.364076 5.360494 43 H 7.572301 8.335509 2.219036 8.912433 9.585646 44 H 5.780122 4.911282 7.940748 6.351346 5.550901 45 H 9.253203 9.552993 2.745351 10.620603 10.891506 46 H 7.335023 6.607412 2.664310 8.594640 7.969974 47 H 11.252839 11.181914 4.657736 12.620002 12.558925 48 H 9.759404 8.818141 4.628111 10.991992 10.148702 21 22 23 24 25 21 C 0.000000 22 C 6.867515 0.000000 23 C 5.063311 8.846824 0.000000 24 C 7.786024 2.540562 9.801303 0.000000 25 C 2.087619 7.659423 5.630182 7.912488 0.000000 26 C 8.847670 3.033578 11.104914 1.402816 9.047223 27 C 7.918409 3.774902 9.755216 1.402566 7.686437 28 C 9.873929 4.416550 12.207282 2.425100 9.858160 29 C 9.047722 4.958016 10.988536 2.425083 8.621127 30 C 9.970246 5.223010 12.161124 2.803999 9.669416 31 C 11.190922 6.628979 13.430965 4.233473 10.738272 32 H 4.946818 4.215609 4.831422 5.688059 6.037824 33 H 3.207410 3.818875 6.134439 4.615535 3.868702 34 H 2.649754 4.587640 5.116977 6.016649 4.136122 35 H 6.394345 4.860307 5.746442 4.886337 6.514140 36 H 6.149227 5.780914 4.332969 6.391112 6.576132 37 H 7.005727 4.634501 5.942482 5.357870 7.589635 38 H 3.681410 5.662935 5.141189 5.599647 3.149103 39 H 4.699346 7.278292 3.375277 7.419474 4.306500 40 H 5.019334 8.504637 2.161953 9.976477 6.308743 41 H 5.786029 9.433603 2.144037 9.841823 5.563821 42 H 1.081225 6.933382 5.151045 8.176006 3.147224 43 H 7.604798 1.080540 9.817463 2.949980 8.465622 44 H 3.132856 8.480299 6.223489 8.477133 1.081300 45 H 9.022623 2.738780 11.351474 2.164043 9.449704 46 H 7.295065 4.034301 8.845736 2.145321 6.955539 47 H 10.738705 5.079317 13.199944 3.408909 10.783082 48 H 9.356929 5.899333 11.139320 3.408914 8.699772 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810706 6.135816 8.077096 7.514728 8.391472 33 H 5.711281 4.899709 6.804224 6.136573 6.993267 34 H 7.054687 6.459470 8.268236 7.765133 8.588257 35 H 6.218201 4.678518 7.157633 5.863382 7.011508 36 H 7.681708 6.358359 8.739040 7.596734 8.708124 37 H 6.509715 5.556632 7.608088 6.806806 7.743837 38 H 6.931583 5.233652 7.778676 6.305999 7.511933 39 H 8.809206 7.014390 9.693012 8.088980 9.378339 40 H 11.146733 10.229901 12.381625 11.559998 12.577643 41 H 11.223120 9.490934 12.155843 10.570236 11.864575 42 H 9.169204 8.471465 10.276794 9.657517 10.504965 43 H 2.928300 4.320985 4.264208 5.322737 5.305429 44 H 9.610242 8.099937 10.308311 8.911024 9.992319 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308636 3.266090 0.000000 34 H 9.947898 2.613178 1.780647 0.000000 35 H 8.253535 3.059570 4.236410 4.734749 0.000000 36 H 9.986894 2.501908 4.709842 4.536118 1.776806 37 H 9.053692 2.480242 4.848699 4.879250 1.774771 38 H 8.676352 4.034271 2.581470 3.457316 3.469740 39 H 10.526380 4.294652 4.527795 4.586460 3.524158 40 H 13.934619 4.494934 6.149070 4.652553 6.469006 41 H 13.009054 5.783255 6.605272 6.127332 5.557047 42 H 11.772437 4.907614 3.594991 2.551403 6.828955 43 H 6.640982 5.149687 4.662030 5.370428 5.916744 44 H 10.962710 6.969928 4.761705 5.188189 7.111024 45 H 4.582914 6.844976 5.921309 7.079292 6.683477 46 H 4.601503 5.562991 4.406951 5.949169 3.821506 47 H 2.673087 8.957338 7.696149 9.110854 8.177060 48 H 2.675442 8.042484 6.624573 8.287305 6.081280 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977019 4.810022 0.000000 39 H 3.128249 4.679208 2.436524 0.000000 40 H 4.977230 6.168497 6.063168 4.950504 0.000000 41 H 4.501198 6.270266 4.793166 2.503316 4.298257 42 H 6.415361 7.181844 4.510654 5.360599 4.650394 43 H 6.817138 5.595815 6.657948 8.339777 9.342871 44 H 7.260026 8.336291 3.674929 4.696777 7.128568 45 H 7.993350 6.720294 7.462458 9.316096 11.186743 46 H 5.525656 4.944633 4.318879 5.993774 9.470371 47 H 9.725500 8.521603 8.810733 10.751665 13.286382 48 H 7.841993 7.221320 6.389038 8.062047 11.900619 41 42 43 44 45 41 H 0.000000 42 H 6.239335 0.000000 43 H 10.478928 7.598389 0.000000 44 H 5.837699 4.163681 9.288344 0.000000 45 H 11.662571 9.221050 2.269558 10.095583 0.000000 46 H 8.469976 7.912865 4.787377 7.344742 4.295206 47 H 13.207960 11.094268 4.716708 11.240019 2.456077 48 H 10.513065 10.057227 6.343985 8.868948 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596697 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381371839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2261 2088. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2421 917. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000115 -0.000001012 -0.000000571 2 9 0.000000112 -0.000000834 -0.000000198 3 9 0.000000108 0.000000177 -0.000000139 4 8 -0.000000003 0.000000374 0.000000181 5 7 0.000000008 -0.000000429 0.000000876 6 7 0.000000057 -0.000000054 -0.000000319 7 7 -0.000000182 0.000000075 0.000000868 8 7 -0.000000151 -0.000000572 0.000001471 9 7 -0.000000061 0.000001058 0.000000132 10 6 0.000000036 -0.000000052 -0.000000094 11 6 0.000000057 -0.000000105 -0.000000511 12 6 0.000000018 -0.000000517 0.000000398 13 6 0.000000089 0.000000061 -0.000000040 14 6 0.000000138 0.000000312 -0.000000889 15 6 0.000000211 -0.000000269 -0.000000559 16 6 -0.000000045 -0.000000404 -0.000000113 17 6 -0.000000126 0.000000471 -0.000000073 18 6 0.000000030 -0.000000251 -0.000000535 19 6 0.000000063 -0.000000345 -0.000000204 20 6 -0.000000037 0.000000524 0.000000026 21 6 -0.000000273 -0.000000414 0.000001127 22 6 0.000000160 -0.000000718 -0.000000565 23 6 -0.000000077 0.000000125 -0.000000221 24 6 0.000000058 0.000000003 -0.000000264 25 6 -0.000000201 0.000000073 0.000001686 26 6 -0.000000031 -0.000000207 -0.000000353 27 6 -0.000000032 0.000000465 -0.000000113 28 6 0.000000015 0.000000032 -0.000000117 29 6 -0.000000151 0.000000737 -0.000000042 30 6 -0.000000027 0.000000569 -0.000000101 31 6 -0.000000071 0.000000808 0.000000073 32 1 0.000000111 -0.000000458 -0.000000652 33 1 0.000000009 -0.000000441 0.000000420 34 1 0.000000005 -0.000000813 0.000000276 35 1 0.000000042 0.000000609 -0.000000723 36 1 0.000000082 0.000000413 -0.000000899 37 1 0.000000147 0.000000214 -0.000001236 38 1 -0.000000141 0.000000469 0.000000511 39 1 -0.000000066 0.000000787 0.000000126 40 1 0.000000085 -0.000000662 -0.000000314 41 1 -0.000000068 0.000000880 0.000000080 42 1 -0.000000030 -0.000001036 0.000000987 43 1 0.000000168 -0.000001033 -0.000000516 44 1 -0.000000250 0.000000232 0.000001798 45 1 0.000000118 -0.000000540 -0.000000464 46 1 0.000000002 0.000000650 -0.000000064 47 1 0.000000070 -0.000000092 -0.000000250 48 1 -0.000000094 0.000001138 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001798 RMS 0.000000495 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 0.000000045 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 18 102 DE= 4.00D-11 DEPred=-1.54D-11 R=-2.61D+00 Trust test=-2.61D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00121 0.00217 0.00310 0.00359 0.00535 Eigenvalues --- 0.00570 0.00957 0.01285 0.01482 0.01542 Eigenvalues --- 0.01804 0.01939 0.02003 0.02054 0.02064 Eigenvalues --- 0.02126 0.02134 0.02160 0.02165 0.02178 Eigenvalues --- 0.02193 0.02201 0.02204 0.02231 0.02245 Eigenvalues --- 0.02257 0.02266 0.02281 0.02298 0.02459 Eigenvalues --- 0.02506 0.02597 0.02877 0.03150 0.03894 Eigenvalues --- 0.04851 0.04921 0.05488 0.05612 0.05663 Eigenvalues --- 0.05717 0.05823 0.06283 0.06418 0.06517 Eigenvalues --- 0.06927 0.08237 0.08299 0.09282 0.12376 Eigenvalues --- 0.14210 0.14961 0.15348 0.15967 0.15990 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16048 0.16076 0.16192 0.16769 0.17684 Eigenvalues --- 0.17936 0.18733 0.19953 0.22014 0.22223 Eigenvalues --- 0.22719 0.23040 0.23253 0.24028 0.24133 Eigenvalues --- 0.24523 0.24651 0.24788 0.24971 0.25054 Eigenvalues --- 0.25221 0.25797 0.25829 0.26472 0.27257 Eigenvalues --- 0.27428 0.28356 0.29198 0.29864 0.31033 Eigenvalues --- 0.32405 0.32950 0.33969 0.34456 0.34483 Eigenvalues --- 0.34516 0.34568 0.34845 0.34935 0.35237 Eigenvalues --- 0.35395 0.35409 0.35482 0.35522 0.35538 Eigenvalues --- 0.35612 0.35691 0.35964 0.36000 0.36051 Eigenvalues --- 0.36490 0.41392 0.42067 0.42384 0.42438 Eigenvalues --- 0.43058 0.44368 0.45075 0.45579 0.46438 Eigenvalues --- 0.46605 0.46708 0.47389 0.47594 0.47670 Eigenvalues --- 0.48458 0.49412 0.50079 0.51392 0.52682 Eigenvalues --- 0.53278 0.54137 0.55752 0.56995 0.61194 Eigenvalues --- 0.63434 0.67244 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.88310758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38852 0.61148 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 -0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 -0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 -0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 -0.00000 0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 -0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 -0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 -0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 -0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 -0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 -0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R23 2.05991 0.00000 -0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 -0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 -0.00000 0.00000 2.63984 R26 2.06134 -0.00000 -0.00000 0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R29 2.61745 0.00000 -0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 -0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 -0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 -0.00000 0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 -0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 -0.00000 0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 -0.00000 0.00000 -0.00000 2.04336 R43 2.61741 0.00000 -0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 -0.00000 0.00000 2.65060 R48 2.05006 0.00000 -0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 -0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 0.00000 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0.00000 3.14090 D98 -0.00265 -0.00000 -0.00000 0.00000 -0.00000 -0.00265 D99 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 -0.00000 0.00000 -0.00000 3.13821 D101 -3.13571 0.00000 -0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 -0.00001 -0.00000 -0.00001 0.01445 D103 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D104 -3.12795 -0.00000 -0.00001 0.00000 -0.00001 -3.12796 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00423 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14006 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 -0.00000 0.00000 3.13070 D112 -0.00691 0.00000 0.00000 -0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 -0.00000 0.00000 -0.00000 -3.13966 D115 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 -0.00000 0.00000 3.13656 D120 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 -0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.032462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735703 2.573467 2 9 0 -3.567715 -1.080800 1.756222 3 9 0 -7.015163 -1.102661 -1.407336 4 8 0 -0.869541 0.254837 -1.276627 5 7 0 -2.101417 2.039944 0.701054 6 7 0 1.542117 -1.029966 0.243580 7 7 0 -1.792109 2.733226 -0.416293 8 7 0 -3.458193 3.759792 0.705530 9 7 0 8.625538 0.996966 -1.659497 10 6 0 -1.554068 -0.222827 -0.148140 11 6 0 -0.890934 -1.577606 0.259580 12 6 0 -1.412767 0.801645 1.002532 13 6 0 -3.035295 -0.462274 -0.472182 14 6 0 -0.803684 -2.531194 -0.935089 15 6 0 0.471257 -1.400484 0.875068 16 6 0 -3.968250 -0.876544 0.479096 17 6 0 -3.517113 -0.278015 -1.770392 18 6 0 2.642942 -0.980765 1.068930 19 6 0 -5.306170 -1.098204 0.197458 20 6 0 -4.851309 -0.488165 -2.104649 21 6 0 -3.097140 2.664160 1.351995 22 6 0 2.394494 -1.330946 2.373642 23 6 0 -5.726273 -0.895034 -1.109087 24 6 0 3.935804 -0.567073 0.504065 25 6 0 -2.635854 3.752549 -0.368695 26 6 0 5.120712 -0.612730 1.253601 27 6 0 3.993192 -0.111752 -0.821296 28 6 0 6.326439 -0.211350 0.702650 29 6 0 5.194616 0.291305 -1.382626 30 6 0 6.371502 0.245300 -0.622807 31 6 0 7.614127 0.659706 -1.195126 32 1 0 -1.539167 -2.019387 1.023191 33 1 0 -0.350887 1.020554 1.141932 34 1 0 -1.825749 0.413264 1.933566 35 1 0 -0.142108 -2.116927 -1.697044 36 1 0 -1.792071 -2.691358 -1.373481 37 1 0 -0.407290 -3.498346 -0.614837 38 1 0 -1.043316 1.214372 -1.337376 39 1 0 -2.808358 0.031741 -2.530126 40 1 0 -5.993343 -1.417636 0.971682 41 1 0 -5.213278 -0.341970 -3.116037 42 1 0 -3.514942 2.294120 2.278040 43 1 0 3.077214 -1.367797 3.210363 44 1 0 -2.648515 4.514069 -1.136248 45 1 0 5.108017 -0.972585 2.277357 46 1 0 3.076934 -0.078955 -1.400268 47 1 0 7.237942 -0.251515 1.289539 48 1 0 5.229505 0.643837 -2.408105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741264 4.679047 0.000000 4 O 4.623870 4.273435 6.295122 0.000000 5 N 5.083530 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329264 8.715380 3.126954 4.786332 7 N 5.943734 4.734912 6.555646 2.780956 1.350842 8 N 7.164154 4.954521 6.384332 4.786939 2.190603 9 N 9.356668 12.831978 15.783014 9.531729 11.033021 10 C 3.868396 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680466 2.958961 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915308 4.121488 6.391103 2.807660 5.025572 15 C 1.752095 4.146315 7.832276 3.027807 4.299474 16 C 5.225330 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249371 9.971246 4.400669 5.636396 19 C 6.528652 2.335011 2.344363 4.866963 4.513538 20 C 7.397162 4.111588 2.355019 4.134266 4.671746 21 C 5.965245 3.795993 6.095388 4.204367 1.343442 22 C 1.713746 5.999310 10.143449 5.147145 5.862906 23 C 7.489791 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624606 11.129420 5.190158 6.579011 25 C 7.083937 5.361427 6.620437 4.022213 2.088780 26 C 4.709848 8.715531 12.433828 6.560324 7.713698 27 C 4.973597 8.046737 11.068389 4.897743 6.640151 28 C 6.084225 9.988005 13.536795 7.477767 8.723364 29 C 6.292200 9.408161 12.289120 6.065193 7.786627 30 C 6.770532 10.305646 13.477213 7.270506 8.761490 31 C 8.196128 11.695016 14.736590 8.493714 9.994616 32 H 2.772039 2.352294 6.060889 3.302977 4.110726 33 H 3.292270 3.891147 7.444420 2.589354 2.073134 34 H 3.408386 2.301765 6.355287 3.353323 2.059409 35 H 4.377550 4.973268 6.953528 2.516182 5.183564 36 H 4.786383 3.942316 5.459468 3.088771 5.175385 37 H 3.819865 4.631926 7.073284 3.839013 5.939216 38 H 5.213671 4.605513 6.405974 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319492 3.869518 40 H 6.929778 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470592 42 H 5.868734 3.415430 6.113237 4.877754 2.132966 43 H 2.449011 6.808229 11.101780 6.192164 6.687866 44 H 8.019491 6.365051 7.119605 4.617956 3.129902 45 H 4.442810 8.692043 12.671439 7.061768 7.970947 46 H 4.898033 7.424182 10.143887 3.962494 5.976671 47 H 6.786612 10.847476 14.530953 8.518972 9.634352 48 H 7.114954 9.884689 12.409016 6.215297 8.084454 6 7 8 9 10 6 N 0.000000 7 N 5.070908 0.000000 8 N 6.939617 2.255696 0.000000 9 N 7.609534 10.634261 12.619156 0.000000 10 C 3.223551 2.977720 4.496187 10.363227 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558391 2.426513 3.608685 10.387113 1.547111 13 C 4.667686 3.429264 4.403600 11.811609 1.535048 14 C 3.024190 5.381472 7.022432 10.093706 2.551651 15 C 1.297229 4.886511 6.488279 8.869277 2.556515 16 C 5.517531 4.309031 4.669802 12.910736 2.578574 17 C 5.497028 3.725157 4.736829 12.209907 2.547212 18 C 1.376750 5.972377 7.734907 6.866381 4.435157 19 C 6.848783 5.234994 5.222383 14.210225 3.868332 20 C 6.832542 4.752538 5.280438 13.565735 3.843193 21 C 6.033064 2.198800 1.322379 12.217602 3.600857 22 C 2.313937 6.467525 7.934240 7.778901 4.814401 23 C 7.394417 5.396469 5.486750 14.486445 4.333887 24 C 2.451910 6.674430 8.569338 5.396371 5.539185 25 C 6.379872 1.324081 1.352869 11.665262 4.125836 26 C 3.741733 7.859456 9.644529 4.833329 6.831514 27 C 2.825747 6.459693 8.534823 4.836368 5.589059 28 C 4.875512 8.708236 10.559782 3.510786 7.926309 29 C 4.210826 7.463987 9.553110 3.513664 6.879901 30 C 5.069505 8.536800 10.523262 2.592375 7.953559 31 C 6.464841 9.663505 11.654154 1.162900 9.269889 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931746 2.727348 4.165240 9.403444 2.158223 34 H 4.035033 3.302301 3.920739 11.067078 2.193609 35 H 2.790004 5.280796 7.162724 9.304265 2.824952 36 H 4.061024 5.508386 6.979656 11.054959 2.766180 37 H 3.260363 6.386676 7.983229 10.143526 3.501704 38 H 3.771066 1.927693 4.060081 9.676660 1.934087 39 H 5.267570 3.577579 4.978968 11.507546 2.704053 40 H 7.580474 6.066835 5.770926 15.048757 4.731673 41 H 7.575996 5.333839 5.874449 13.979523 4.713006 42 H 6.384546 3.228064 2.150396 12.828798 4.008291 43 H 3.357448 7.326754 8.676284 7.751874 5.834319 44 H 7.085312 2.103133 2.148642 11.821508 4.961084 45 H 4.105507 8.282543 9.911912 5.634794 7.129414 46 H 2.441786 5.708252 7.866273 5.657898 4.799448 47 H 5.843153 9.662317 11.438486 3.490120 8.908826 48 H 4.840442 7.591832 9.740636 3.495447 7.202459 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078116 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840867 4.487820 17 C 3.564623 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430595 5.906457 4.277751 2.220352 19 C 4.441621 4.406377 2.451469 4.858858 5.824877 20 C 4.739307 4.810588 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620227 6.122287 5.429756 22 C 3.914605 4.574181 6.191600 4.755695 2.439139 23 C 5.071455 5.093524 2.798980 5.190296 6.527000 24 C 4.937444 5.543381 7.039905 5.328385 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144496 26 C 6.169193 6.689532 8.337950 6.600707 4.730885 27 C 5.212649 5.777979 7.045877 5.373702 4.116128 28 C 7.358902 7.810979 9.438499 7.674798 5.977201 29 C 6.574465 7.043220 8.314339 6.644276 5.501769 30 C 7.539533 7.971580 9.434573 7.699982 6.305959 31 C 8.913910 9.291644 10.732738 9.006054 7.716908 32 H 1.094751 2.823938 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139319 2.570712 34 H 2.763996 1.090055 2.831465 4.235993 3.112288 35 H 2.163328 4.173769 3.550872 1.090814 2.739575 36 H 2.172414 4.241507 2.706799 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718949 38 H 3.220035 2.404580 2.743662 3.774722 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154344 5.089974 3.427464 5.639889 6.465345 41 H 5.621765 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923199 6.399904 5.613217 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982858 45 H 6.358057 6.877041 8.610105 6.906322 4.863029 46 H 4.554670 5.167815 6.194160 4.614007 3.703126 47 H 8.300479 8.719306 10.425329 8.649489 6.876041 48 H 7.036414 7.468408 8.560268 6.974953 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749317 4.310693 6.805450 4.513109 4.996265 22 C 6.654344 7.295805 1.373546 8.005634 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797607 1.470274 9.262300 9.166514 25 C 4.891067 4.357386 7.234412 5.566051 5.089738 26 C 9.125715 9.157979 2.511752 10.491472 10.523049 27 C 8.103116 7.571863 2.480184 9.406864 8.945048 28 C 10.318580 10.149674 3.780782 11.677300 11.528209 29 C 9.422739 8.738919 3.760231 10.709525 10.101956 30 C 10.458642 9.968726 4.274034 11.783287 11.343955 31 C 11.803158 11.185470 5.703488 13.113490 12.551173 32 H 2.739082 3.840410 4.309393 3.964937 4.806070 33 H 4.138073 4.493651 3.601891 5.471380 5.750681 34 H 2.892991 4.130119 4.760264 4.172761 5.125795 35 H 4.573127 3.844169 4.086317 5.594146 4.999558 36 H 3.385461 2.992914 5.344234 4.165920 3.840261 37 H 4.555323 4.623509 4.298511 5.515391 5.570461 38 H 4.028243 2.921368 4.919088 5.086811 4.241245 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673527 4.796424 7.078584 4.364078 5.360499 43 H 7.572299 8.335508 2.219036 8.912430 9.585645 44 H 5.780117 4.911280 7.940751 6.351339 5.550897 45 H 9.253193 9.552987 2.745352 10.620596 10.891502 46 H 7.335037 6.607425 2.664310 8.594651 7.969984 47 H 11.252832 11.181909 4.657736 12.619995 12.558922 48 H 9.759415 8.818152 4.628111 10.992002 10.148710 21 22 23 24 25 21 C 0.000000 22 C 6.867509 0.000000 23 C 5.063312 8.846823 0.000000 24 C 7.786024 2.540563 9.801304 0.000000 25 C 2.087619 7.659422 5.630177 7.912492 0.000000 26 C 8.847643 3.033577 11.104912 1.402816 9.047199 27 C 7.918441 3.774904 9.755222 1.402566 7.686477 28 C 9.873908 4.416549 12.207280 2.425100 9.858142 29 C 9.047753 4.958018 10.988542 2.425083 8.621168 30 C 9.970251 5.223012 12.161126 2.803999 9.669427 31 C 11.190930 6.628980 13.430967 4.233473 10.738285 32 H 4.946818 4.215609 4.831421 5.688059 6.037824 33 H 3.207409 3.818872 6.134439 4.615534 3.868703 34 H 2.649753 4.587634 5.116978 6.016646 4.136121 35 H 6.394345 4.860309 5.746443 4.886338 6.514140 36 H 6.149228 5.780915 4.332970 6.391113 6.576131 37 H 7.005727 4.634503 5.942483 5.357870 7.589635 38 H 3.681412 5.662935 5.141186 5.599651 3.149105 39 H 4.699351 7.278291 3.375277 7.419475 4.306501 40 H 5.019331 8.504635 2.161953 9.976477 6.308736 41 H 5.786033 9.433602 2.144037 9.841825 5.563819 42 H 1.081225 6.933374 5.151050 8.176003 3.147224 43 H 7.604792 1.080540 9.817461 2.949981 8.465622 44 H 3.132855 8.480299 6.223482 8.477139 1.081300 45 H 9.022573 2.738777 11.351469 2.164044 9.449657 46 H 7.295123 4.034303 8.845745 2.145321 6.955610 47 H 10.738668 5.079315 13.199939 3.408909 10.783048 48 H 9.356980 5.899336 11.139328 3.408914 8.699836 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810709 6.135814 8.077098 7.514725 8.391472 33 H 5.711259 4.899735 6.804207 6.136596 6.993270 34 H 7.054668 6.459488 8.268221 7.765149 8.588258 35 H 6.218214 4.678501 7.157644 5.863367 7.011506 36 H 7.681720 6.358345 8.739049 7.596721 8.708122 37 H 6.509734 5.556607 7.608102 6.806784 7.743833 38 H 6.931573 5.233676 7.778668 6.306021 7.511939 39 H 8.809204 7.014397 9.693010 8.088988 9.378341 40 H 11.146729 10.229907 12.381621 11.560004 12.577644 41 H 11.223118 9.490939 12.155842 10.570242 11.864577 42 H 9.169175 8.471492 10.276771 9.657544 10.504968 43 H 2.928298 4.320989 4.264207 5.322741 5.305432 44 H 9.610220 8.099981 10.308294 8.911068 9.992332 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308640 3.266091 0.000000 34 H 9.947900 2.613179 1.780647 0.000000 35 H 8.253532 3.059570 4.236409 4.734749 0.000000 36 H 9.986891 2.501908 4.709842 4.536119 1.776806 37 H 9.053687 2.480242 4.848699 4.879250 1.774771 38 H 8.676359 4.034271 2.581471 3.457316 3.469739 39 H 10.526383 4.294651 4.527795 4.586461 3.524157 40 H 13.934620 4.494935 6.149070 4.652553 6.469008 41 H 13.009057 5.783254 6.605272 6.127334 5.557047 42 H 11.772441 4.907614 3.594990 2.551402 6.828956 43 H 6.640985 5.149686 4.662028 5.370423 5.916746 44 H 10.962727 6.969927 4.761706 5.188189 7.111025 45 H 4.582913 6.844982 5.921269 7.079258 6.683502 46 H 4.601503 5.562986 4.407001 5.949204 3.821470 47 H 2.673087 8.957341 7.696121 9.110829 8.177077 48 H 2.675442 8.042479 6.624609 8.287332 6.081254 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810021 0.000000 39 H 3.128247 4.679206 2.436523 0.000000 40 H 4.977233 6.168500 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793164 2.503316 4.298257 42 H 6.415363 7.181845 4.510656 5.360604 4.650394 43 H 6.817139 5.595816 6.657950 8.339777 9.342868 44 H 7.260025 8.336291 3.674931 4.696777 7.128560 45 H 7.993373 6.720332 7.462437 9.316091 11.186735 46 H 5.525629 4.944587 4.318924 5.993787 9.470382 47 H 9.725515 8.521627 8.810717 10.751661 13.286376 48 H 7.841970 7.221284 6.389073 8.062058 11.900628 41 42 43 44 45 41 H 0.000000 42 H 6.239341 0.000000 43 H 10.478927 7.598380 0.000000 44 H 5.837696 4.163681 9.288345 0.000000 45 H 11.662568 9.220997 2.269549 10.095537 0.000000 46 H 8.469985 7.912917 4.787382 7.344817 4.295206 47 H 13.207958 11.094229 4.716706 11.239985 2.456076 48 H 10.513072 10.057273 6.343990 8.869019 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380699105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2134 1093. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 -0.000000948 -0.000000633 2 9 0.000000097 -0.000000827 -0.000000270 3 9 0.000000050 0.000000170 -0.000000154 4 8 -0.000000060 0.000000436 0.000000115 5 7 -0.000000023 -0.000000450 0.000000838 6 7 0.000000163 0.000000001 -0.000000406 7 7 -0.000000172 0.000000026 0.000001077 8 7 -0.000000161 -0.000000411 0.000001422 9 7 -0.000000059 0.000001058 0.000000137 10 6 0.000000031 -0.000000029 0.000000038 11 6 0.000000057 -0.000000108 -0.000000503 12 6 -0.000000030 -0.000000408 0.000000384 13 6 0.000000017 0.000000028 -0.000000048 14 6 0.000000115 0.000000276 -0.000000881 15 6 0.000000057 -0.000000327 -0.000000444 16 6 -0.000000029 -0.000000407 -0.000000135 17 6 -0.000000060 0.000000469 0.000000011 18 6 0.000000052 -0.000000281 -0.000000393 19 6 0.000000106 -0.000000331 -0.000000209 20 6 -0.000000078 0.000000513 0.000000020 21 6 -0.000000079 -0.000000645 0.000001111 22 6 0.000000153 -0.000000727 -0.000000569 23 6 -0.000000011 0.000000119 -0.000000158 24 6 -0.000000006 0.000000007 -0.000000302 25 6 -0.000000259 0.000000067 0.000001585 26 6 0.000000064 -0.000000221 -0.000000346 27 6 -0.000000013 0.000000510 -0.000000113 28 6 0.000000057 0.000000055 -0.000000229 29 6 -0.000000062 0.000000767 0.000000018 30 6 -0.000000022 0.000000554 -0.000000068 31 6 -0.000000154 0.000000786 0.000000097 32 1 0.000000120 -0.000000458 -0.000000666 33 1 -0.000000031 -0.000000448 0.000000419 34 1 0.000000036 -0.000000816 0.000000229 35 1 0.000000061 0.000000626 -0.000000744 36 1 0.000000078 0.000000415 -0.000000905 37 1 0.000000151 0.000000198 -0.000001230 38 1 -0.000000101 0.000000443 0.000000514 39 1 -0.000000056 0.000000791 0.000000119 40 1 0.000000094 -0.000000660 -0.000000327 41 1 -0.000000079 0.000000883 0.000000057 42 1 -0.000000066 -0.000001029 0.000001003 43 1 0.000000149 -0.000001029 -0.000000562 44 1 -0.000000252 0.000000254 0.000001784 45 1 0.000000106 -0.000000588 -0.000000467 46 1 -0.000000032 0.000000663 -0.000000071 47 1 0.000000036 -0.000000115 -0.000000276 48 1 -0.000000105 0.000001147 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001784 RMS 0.000000494 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 0.000000016 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 18 103 DE= -1.73D-11 DEPred=-2.03D-11 R= 8.50D-01 Trust test= 8.50D-01 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00124 0.00238 0.00301 0.00361 0.00535 Eigenvalues --- 0.00552 0.00957 0.01285 0.01482 0.01530 Eigenvalues --- 0.01804 0.01934 0.02006 0.02053 0.02064 Eigenvalues --- 0.02126 0.02135 0.02162 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02206 0.02230 0.02244 Eigenvalues --- 0.02256 0.02265 0.02279 0.02294 0.02461 Eigenvalues --- 0.02506 0.02589 0.02871 0.03147 0.03893 Eigenvalues --- 0.04860 0.04922 0.05481 0.05609 0.05654 Eigenvalues --- 0.05706 0.05832 0.06299 0.06405 0.06517 Eigenvalues --- 0.06928 0.08238 0.08293 0.09288 0.12394 Eigenvalues --- 0.14257 0.15006 0.15353 0.15966 0.15989 Eigenvalues --- 0.15996 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16047 0.16071 0.16187 0.16751 0.17687 Eigenvalues --- 0.17934 0.18744 0.20079 0.22020 0.22225 Eigenvalues --- 0.22726 0.23044 0.23243 0.24017 0.24121 Eigenvalues --- 0.24526 0.24660 0.24789 0.24970 0.25053 Eigenvalues --- 0.25241 0.25800 0.25831 0.26500 0.27226 Eigenvalues --- 0.27415 0.28341 0.29195 0.29866 0.31078 Eigenvalues --- 0.32443 0.32979 0.34053 0.34448 0.34481 Eigenvalues --- 0.34495 0.34581 0.34836 0.34922 0.35244 Eigenvalues --- 0.35396 0.35410 0.35479 0.35522 0.35536 Eigenvalues --- 0.35612 0.35685 0.35959 0.36016 0.36052 Eigenvalues --- 0.36536 0.41355 0.41989 0.42368 0.42479 Eigenvalues --- 0.43051 0.44427 0.45018 0.45555 0.46423 Eigenvalues --- 0.46558 0.46693 0.47389 0.47587 0.47664 Eigenvalues --- 0.48464 0.49408 0.50022 0.51426 0.52627 Eigenvalues --- 0.53261 0.54120 0.55752 0.56989 0.61158 Eigenvalues --- 0.63355 0.67381 1.26549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.12993278D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24318997D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 -0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 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0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 0.00000 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-0.00337 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.830655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735719 2.573465 2 9 0 -3.567713 -1.080791 1.756227 3 9 0 -7.015168 -1.102656 -1.407324 4 8 0 -0.869542 0.254825 -1.276635 5 7 0 -2.101407 2.039944 0.701042 6 7 0 1.542114 -1.029969 0.243581 7 7 0 -1.792098 2.733219 -0.416308 8 7 0 -3.458174 3.759799 0.705516 9 7 0 8.625528 0.996996 -1.659487 10 6 0 -1.554068 -0.222833 -0.148143 11 6 0 -0.890936 -1.577611 0.259581 12 6 0 -1.412761 0.801644 1.002524 13 6 0 -3.035296 -0.462277 -0.472181 14 6 0 -0.803689 -2.531204 -0.935084 15 6 0 0.471255 -1.400491 0.875069 16 6 0 -3.968250 -0.876540 0.479101 17 6 0 -3.517116 -0.278022 -1.770390 18 6 0 2.642939 -0.980771 1.068931 19 6 0 -5.306172 -1.098197 0.197466 20 6 0 -4.851314 -0.488170 -2.104645 21 6 0 -3.097125 2.664168 1.351984 22 6 0 2.394493 -1.330959 2.373641 23 6 0 -5.726276 -0.895031 -1.109079 24 6 0 3.935801 -0.567073 0.504067 25 6 0 -2.635837 3.752548 -0.368712 26 6 0 5.120712 -0.612751 1.253596 27 6 0 3.993183 -0.111725 -0.821285 28 6 0 6.326438 -0.211363 0.702647 29 6 0 5.194606 0.291340 -1.382613 30 6 0 6.371495 0.245315 -0.622800 31 6 0 7.614118 0.659729 -1.195117 32 1 0 -1.539171 -2.019389 1.023194 33 1 0 -0.350880 1.020549 1.141922 34 1 0 -1.825743 0.413267 1.933560 35 1 0 -0.142110 -2.116942 -1.697040 36 1 0 -1.792076 -2.691366 -1.373477 37 1 0 -0.407299 -3.498357 -0.614828 38 1 0 -1.043313 1.214361 -1.337385 39 1 0 -2.808361 0.031728 -2.530127 40 1 0 -5.993344 -1.417623 0.971693 41 1 0 -5.213284 -0.341978 -3.116032 42 1 0 -3.514926 2.294133 2.278031 43 1 0 3.077214 -1.367811 3.210362 44 1 0 -2.648495 4.514065 -1.136268 45 1 0 5.108021 -0.972630 2.277343 46 1 0 3.076921 -0.078913 -1.400251 47 1 0 7.237944 -0.251545 1.289529 48 1 0 5.229490 0.643894 -2.408084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623876 4.273436 6.295122 0.000000 5 N 5.083540 3.605892 6.202112 2.935191 0.000000 6 N 2.562773 5.329261 8.715380 3.126953 4.786322 7 N 5.943743 4.734913 6.555648 2.780956 1.350842 8 N 7.164164 4.954524 6.384338 4.786939 2.190603 9 N 9.356667 12.831969 15.783013 9.531723 11.032994 10 C 3.868401 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364775 2.391284 3.840160 12 C 3.680475 2.958961 6.389107 2.405964 1.448624 13 C 5.015977 2.373148 4.138110 2.419064 2.917141 14 C 3.915303 4.121491 6.391106 2.807659 5.025572 15 C 1.752094 4.146313 7.832276 3.027810 4.299473 16 C 5.225331 1.353957 3.590743 3.736922 3.469905 17 C 6.255219 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249367 9.971245 4.400670 5.636389 19 C 6.528652 2.335011 2.344363 4.866963 4.513539 20 C 7.397163 4.111588 2.355019 4.134265 4.671748 21 C 5.965254 3.795996 6.095392 4.204367 1.343442 22 C 1.713746 5.999308 10.143448 5.147150 5.862908 23 C 7.489791 3.592197 1.339141 4.993808 5.003029 24 C 3.981608 7.624601 11.129419 5.190157 6.578997 25 C 7.083946 5.361430 6.620443 4.022212 2.088780 26 C 4.709848 8.715528 12.433828 6.560327 7.713696 27 C 4.973596 8.046727 11.068387 4.897734 6.640119 28 C 6.084224 9.988001 13.536795 7.477767 8.723356 29 C 6.292199 9.408151 12.289118 6.065183 7.786593 30 C 6.770532 10.305639 13.477212 7.270502 8.761467 31 C 8.196127 11.695008 14.736589 8.493708 9.994591 32 H 2.772038 2.352294 6.060888 3.302978 4.110726 33 H 3.292281 3.891147 7.444420 2.589356 2.073134 34 H 3.408394 2.301764 6.355286 3.353323 2.059409 35 H 4.377545 4.973270 6.953534 2.516183 5.183565 36 H 4.786380 3.942320 5.459472 3.088768 5.175385 37 H 3.819856 4.631927 7.073285 3.839014 5.939216 38 H 5.213678 4.605514 6.405975 0.977034 2.440561 39 H 6.463000 4.493011 4.499416 2.319490 3.869518 40 H 6.929777 2.571504 2.608266 5.839984 5.212984 41 H 8.352816 5.195446 2.597134 4.754750 5.470593 42 H 5.868744 3.415433 6.113240 4.877755 2.132966 43 H 2.449011 6.808227 11.101779 6.192170 6.687869 44 H 8.019501 6.365053 7.119610 4.617955 3.129902 45 H 4.442810 8.692044 12.671440 7.061774 7.970958 46 H 4.898032 7.424169 10.143883 3.962478 5.976627 47 H 6.786613 10.847474 14.530954 8.518975 9.634350 48 H 7.114953 9.884676 12.409013 6.215283 8.084409 6 7 8 9 10 6 N 0.000000 7 N 5.070898 0.000000 8 N 6.939607 2.255696 0.000000 9 N 7.609534 10.634232 12.619119 0.000000 10 C 3.223547 2.977720 4.496188 10.363219 0.000000 11 C 2.493973 4.455578 5.939488 10.043631 1.562500 12 C 3.558383 2.426513 3.608685 10.387093 1.547111 13 C 4.667684 3.429265 4.403603 11.811604 1.535048 14 C 3.024194 5.381472 7.022434 10.093715 2.551651 15 C 1.297229 4.886510 6.488278 8.869277 2.556516 16 C 5.517529 4.309033 4.669806 12.910730 2.578575 17 C 5.497028 3.725158 4.736833 12.209904 2.547212 18 C 1.376749 5.972371 7.734899 6.866381 4.435156 19 C 6.848781 5.234996 5.222388 14.210220 3.868332 20 C 6.832542 4.752540 5.280443 13.565734 3.843193 21 C 6.033054 2.198800 1.322379 12.217570 3.600858 22 C 2.313937 6.467527 7.934241 7.778900 4.814403 23 C 7.394417 5.396471 5.486756 14.486442 4.333887 24 C 2.451909 6.674417 8.569321 5.396371 5.539181 25 C 6.379862 1.324081 1.352869 11.665226 4.125836 26 C 3.741732 7.859455 9.644525 4.833329 6.831514 27 C 2.825748 6.459659 8.534784 4.836369 5.589048 28 C 4.875511 8.708229 10.559771 3.510786 7.926307 29 C 4.210826 7.463950 9.553067 3.513664 6.879890 30 C 5.069505 8.536776 10.523232 2.592375 7.953553 31 C 6.464841 9.663478 11.654119 1.162900 9.269882 32 H 3.328823 4.972265 6.097746 10.936931 2.144730 33 H 2.931735 2.727348 4.165239 9.403422 2.158223 34 H 4.035025 3.302301 3.920740 11.067059 2.193609 35 H 2.790006 5.280796 7.162726 9.304273 2.824953 36 H 4.061027 5.508385 6.979658 11.054966 2.766180 37 H 3.260370 6.386675 7.983231 10.143543 3.501704 38 H 3.771061 1.927692 4.060081 9.676646 1.934087 39 H 5.267570 3.577580 4.978971 11.507544 2.704053 40 H 7.580472 6.066837 5.770931 15.048751 4.731674 41 H 7.575997 5.333842 5.874455 13.979524 4.713006 42 H 6.384536 3.228064 2.150396 12.828766 4.008292 43 H 3.357448 7.326758 8.676286 7.751872 5.834321 44 H 7.085302 2.103133 2.148642 11.821469 4.961084 45 H 4.105505 8.282555 9.911923 5.634794 7.129418 46 H 2.441787 5.708203 7.866221 5.657899 4.799432 47 H 5.843153 9.662316 11.438483 3.490120 8.908827 48 H 4.840443 7.591782 9.740579 3.495447 7.202444 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101742 1.395334 3.840870 4.487819 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674172 4.430589 5.906456 4.277752 2.220352 19 C 4.441621 4.406377 2.451469 4.858861 5.824877 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914606 4.574182 6.191601 4.755694 2.439139 23 C 5.071455 5.093524 2.798980 5.190299 6.527000 24 C 4.937444 5.543370 7.039903 5.328389 3.582639 25 C 5.643583 3.476210 4.234976 6.569862 6.144495 26 C 6.169192 6.689530 8.337950 6.600705 4.730884 27 C 5.212650 5.777954 7.045870 5.373715 4.116128 28 C 7.358902 7.810974 9.438498 7.674799 5.977200 29 C 6.574466 7.043194 8.314331 6.644289 5.501769 30 C 7.539533 7.971563 9.434569 7.699990 6.305959 31 C 8.913910 9.291626 10.732733 9.006062 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796538 1.093134 3.465573 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163327 4.173768 3.550876 1.090814 2.739573 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404579 2.743663 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154344 5.089975 3.427464 5.639892 6.465344 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876377 3.923201 6.399906 5.613216 43 H 4.949479 5.453527 7.193323 5.796517 3.499384 44 H 6.491989 4.459096 5.035335 7.285575 6.982857 45 H 6.358054 6.877049 8.610108 6.906313 4.863028 46 H 4.554672 5.167780 6.194149 4.614027 3.703126 47 H 8.300479 8.719305 10.425330 8.649486 6.876041 48 H 7.036416 7.468375 8.560258 6.974971 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749320 4.310696 6.805442 4.513113 4.996268 22 C 6.654344 7.295807 1.373546 8.005633 8.559618 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910146 7.797607 1.470274 9.262297 9.166514 25 C 4.891070 4.357390 7.234404 5.566055 5.089743 26 C 9.125714 9.157980 2.511751 10.491471 10.523050 27 C 8.103109 7.571859 2.480184 9.406858 8.945046 28 C 10.318577 10.149675 3.780782 11.677298 11.528210 29 C 9.422731 8.738915 3.760231 10.709519 10.101953 30 C 10.458636 9.968724 4.274034 11.783283 11.343954 31 C 11.803152 11.185468 5.703488 13.113485 12.551172 32 H 2.739081 3.840408 4.309393 3.964936 4.806068 33 H 4.138073 4.493651 3.601883 5.471380 5.750681 34 H 2.892990 4.130118 4.760258 4.172760 5.125794 35 H 4.573132 3.844173 4.086316 5.594151 4.999564 36 H 3.385465 2.992913 5.344235 4.165924 3.840262 37 H 4.555324 4.623510 4.298515 5.515392 5.570462 38 H 4.028244 2.921370 4.919087 5.086812 4.241246 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841985 2.166063 8.924249 3.399966 1.084112 42 H 3.673530 4.796426 7.078576 4.364082 5.360503 43 H 7.572299 8.335510 2.219036 8.912429 9.585646 44 H 5.780120 4.911284 7.940743 6.351344 5.550902 45 H 9.253195 9.552990 2.745351 10.620597 10.891504 46 H 7.335027 6.607418 2.664310 8.594643 7.969979 47 H 11.252831 11.181911 4.657736 12.619995 12.558924 48 H 9.759405 8.818146 4.628111 10.991994 10.148707 21 22 23 24 25 21 C 0.000000 22 C 6.867510 0.000000 23 C 5.063316 8.846823 0.000000 24 C 7.786008 2.540562 9.801302 0.000000 25 C 2.087619 7.659423 5.630182 7.912477 0.000000 26 C 8.847639 3.033577 11.104912 1.402816 9.047197 27 C 7.918405 3.774903 9.755219 1.402566 7.686438 28 C 9.873897 4.416549 12.207279 2.425100 9.858132 29 C 9.047714 4.958017 10.988538 2.425083 8.621124 30 C 9.970225 5.223011 12.161123 2.803999 9.669399 31 C 11.190899 6.628979 13.430965 4.233473 10.738252 32 H 4.946820 4.215609 4.831420 5.688060 6.037825 33 H 3.207409 3.818874 6.134439 4.615521 3.868703 34 H 2.649754 4.587635 5.116977 6.016636 4.136122 35 H 6.394347 4.860306 5.746449 4.886340 6.514142 36 H 6.149231 5.780914 4.332973 6.391116 6.576132 37 H 7.005728 4.634501 5.942484 5.357878 7.589636 38 H 3.681412 5.662939 5.141187 5.599645 3.149104 39 H 4.699353 7.278293 3.375277 7.419475 4.306505 40 H 5.019336 8.504633 2.161953 9.976474 6.308741 41 H 5.786036 9.433603 2.144037 9.841825 5.563825 42 H 1.081225 6.933374 5.151053 8.175988 3.147224 43 H 7.604794 1.080540 9.817461 2.949980 8.465625 44 H 3.132856 8.480301 6.223487 8.477123 1.081300 45 H 9.022583 2.738778 11.351470 2.164044 9.449669 46 H 7.295076 4.034302 8.845740 2.145321 6.955557 47 H 10.738665 5.079316 13.199940 3.408909 10.783046 48 H 9.356930 5.899334 11.139323 3.408914 8.699778 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810709 6.135815 8.077098 7.514727 8.391472 33 H 5.711257 4.899705 6.804200 6.136565 6.993251 34 H 7.054665 6.459465 8.268214 7.765125 8.588242 35 H 6.218210 4.678514 7.157642 5.863380 7.011512 36 H 7.681717 6.358356 8.739049 7.596732 8.708128 37 H 6.509733 5.556631 7.608106 6.806808 7.743848 38 H 6.931574 5.233656 7.778666 6.306000 7.511927 39 H 8.809206 7.014394 9.693011 8.088984 9.378340 40 H 11.146727 10.229901 12.381619 11.559997 12.577640 41 H 11.223120 9.490939 12.155844 10.570241 11.864578 42 H 9.169171 8.471459 10.276760 9.657507 10.504942 43 H 2.928298 4.320987 4.264207 5.322739 5.305430 44 H 9.610217 8.099940 10.308283 8.911023 9.992302 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308619 3.266092 0.000000 34 H 9.947882 2.613179 1.780647 0.000000 35 H 8.253540 3.059570 4.236407 4.734748 0.000000 36 H 9.986898 2.501909 4.709840 4.536119 1.776807 37 H 9.053703 2.480242 4.848697 4.879249 1.774771 38 H 8.676345 4.034271 2.581471 3.457316 3.469740 39 H 10.526382 4.294649 4.527795 4.586460 3.524161 40 H 13.934615 4.494934 6.149071 4.652553 6.469013 41 H 13.009057 5.783252 6.605273 6.127333 5.557053 42 H 11.772412 4.907616 3.594990 2.551403 6.828958 43 H 6.640983 5.149686 4.662031 5.370424 5.916742 44 H 10.962692 6.969927 4.761705 5.188189 7.111026 45 H 4.582914 6.844980 5.921279 7.079265 6.683491 46 H 4.601503 5.562988 4.406958 5.949173 3.821494 47 H 2.673087 8.957341 7.696120 9.110828 8.177072 48 H 2.675442 8.042482 6.624571 8.287302 6.081274 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128245 4.679206 2.436524 0.000000 40 H 4.977238 6.168501 6.063167 4.950504 0.000000 41 H 4.501198 6.270266 4.793165 2.503317 4.298256 42 H 6.415367 7.181847 4.510656 5.360606 4.650399 43 H 6.817138 5.595814 6.657954 8.339779 9.342866 44 H 7.260024 8.336292 3.674930 4.696780 7.128565 45 H 7.993365 6.720320 7.462446 9.316094 11.186736 46 H 5.525646 4.944621 4.318893 5.993781 9.470374 47 H 9.725513 8.521626 8.810719 10.751663 13.286375 48 H 7.841987 7.221315 6.389044 8.062052 11.900620 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478929 7.598381 0.000000 44 H 5.837701 4.163681 9.288348 0.000000 45 H 11.662570 9.221007 2.269552 10.095549 0.000000 46 H 8.469983 7.912873 4.787380 7.344762 4.295206 47 H 13.207961 11.094225 4.716706 11.239983 2.456076 48 H 10.513071 10.057226 6.343988 8.868957 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740789 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383008033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2134 1093. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2837 2539. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000141 -0.000000892 -0.000000539 2 9 0.000000121 -0.000000847 -0.000000188 3 9 0.000000017 0.000000161 -0.000000180 4 8 -0.000000001 0.000000354 0.000000224 5 7 -0.000000067 -0.000000365 0.000000889 6 7 -0.000000091 -0.000000041 -0.000000303 7 7 -0.000000115 0.000000154 0.000001042 8 7 -0.000000066 -0.000000534 0.000001562 9 7 -0.000000121 0.000001031 0.000000162 10 6 -0.000000018 -0.000000033 -0.000000093 11 6 0.000000120 -0.000000190 -0.000000540 12 6 0.000000033 -0.000000556 0.000000365 13 6 0.000000058 0.000000012 0.000000020 14 6 0.000000066 0.000000352 -0.000000842 15 6 0.000000183 -0.000000261 -0.000000639 16 6 0.000000099 -0.000000343 -0.000000236 17 6 -0.000000087 0.000000476 -0.000000030 18 6 0.000000100 -0.000000240 -0.000000464 19 6 -0.000000044 -0.000000361 -0.000000277 20 6 0.000000007 0.000000549 -0.000000023 21 6 -0.000000287 -0.000000493 0.000001070 22 6 0.000000094 -0.000000792 -0.000000532 23 6 0.000000009 0.000000107 -0.000000063 24 6 0.000000052 0.000000009 -0.000000285 25 6 -0.000000272 -0.000000026 0.000001492 26 6 0.000000096 -0.000000178 -0.000000347 27 6 0.000000028 0.000000500 -0.000000158 28 6 0.000000026 0.000000115 -0.000000377 29 6 0.000000039 0.000000751 0.000000029 30 6 0.000000003 0.000000546 -0.000000053 31 6 -0.000000231 0.000000767 0.000000136 32 1 0.000000125 -0.000000459 -0.000000657 33 1 0.000000004 -0.000000437 0.000000419 34 1 0.000000008 -0.000000793 0.000000282 35 1 0.000000050 0.000000599 -0.000000748 36 1 0.000000096 0.000000402 -0.000000909 37 1 0.000000161 0.000000207 -0.000001260 38 1 -0.000000145 0.000000456 0.000000517 39 1 -0.000000101 0.000000790 0.000000127 40 1 0.000000106 -0.000000664 -0.000000294 41 1 -0.000000062 0.000000884 0.000000071 42 1 -0.000000017 -0.000001036 0.000000970 43 1 0.000000180 -0.000001046 -0.000000512 44 1 -0.000000265 0.000000275 0.000001795 45 1 0.000000113 -0.000000571 -0.000000438 46 1 -0.000000035 0.000000655 -0.000000092 47 1 0.000000010 -0.000000110 -0.000000241 48 1 -0.000000122 0.000001115 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000495 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 0.000000039 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 18 104 DE= 2.41D-11 DEPred=-1.83D-12 R=-1.32D+01 Trust test=-1.32D+01 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00112 0.00211 0.00309 0.00359 0.00534 Eigenvalues --- 0.00594 0.00960 0.01293 0.01482 0.01540 Eigenvalues --- 0.01803 0.01935 0.02004 0.02054 0.02064 Eigenvalues --- 0.02126 0.02134 0.02160 0.02165 0.02178 Eigenvalues --- 0.02193 0.02201 0.02204 0.02231 0.02245 Eigenvalues --- 0.02257 0.02266 0.02283 0.02297 0.02460 Eigenvalues --- 0.02506 0.02592 0.02878 0.03147 0.03894 Eigenvalues --- 0.04866 0.04918 0.05489 0.05612 0.05667 Eigenvalues --- 0.05722 0.05827 0.06289 0.06422 0.06518 Eigenvalues --- 0.06929 0.08244 0.08299 0.09295 0.12421 Eigenvalues --- 0.14315 0.14984 0.15353 0.15968 0.15989 Eigenvalues --- 0.15996 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16048 0.16070 0.16199 0.16768 0.17698 Eigenvalues --- 0.17918 0.18726 0.19971 0.22015 0.22231 Eigenvalues --- 0.22724 0.23048 0.23263 0.24031 0.24130 Eigenvalues --- 0.24525 0.24658 0.24793 0.24971 0.25053 Eigenvalues --- 0.25216 0.25805 0.25835 0.26491 0.27243 Eigenvalues --- 0.27443 0.28371 0.29200 0.29877 0.31096 Eigenvalues --- 0.32423 0.32975 0.34055 0.34456 0.34484 Eigenvalues --- 0.34514 0.34580 0.34842 0.34967 0.35240 Eigenvalues --- 0.35394 0.35412 0.35481 0.35522 0.35545 Eigenvalues --- 0.35612 0.35688 0.35960 0.36032 0.36061 Eigenvalues --- 0.36520 0.41363 0.42047 0.42386 0.42460 Eigenvalues --- 0.43052 0.44390 0.45061 0.45618 0.46394 Eigenvalues --- 0.46629 0.46765 0.47394 0.47602 0.47665 Eigenvalues --- 0.48482 0.49393 0.50010 0.51386 0.52700 Eigenvalues --- 0.53298 0.54169 0.55785 0.57007 0.61229 Eigenvalues --- 0.63532 0.67366 1.26592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.67905396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11702701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05024 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 0.00000 0.00000 1.93259 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 -0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 -0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02875 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93124 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10984 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 0.00000 0.00000 -0.00000 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1.13562 0.00000 0.00000 0.00001 0.00001 1.13563 D48 -3.08662 -0.00000 0.00000 0.00000 0.00000 -3.08662 D49 0.06278 -0.00000 0.00000 0.00001 0.00001 0.06279 D50 1.13724 -0.00000 0.00000 0.00001 0.00001 1.13725 D51 -1.99654 -0.00000 0.00000 0.00001 0.00001 -1.99653 D52 -0.97493 0.00000 0.00000 0.00000 0.00000 -0.97492 D53 2.17448 0.00000 0.00000 0.00001 0.00001 2.17448 D54 1.12486 -0.00000 0.00000 -0.00001 -0.00001 1.12485 D55 -0.97669 -0.00000 0.00000 -0.00001 -0.00001 -0.97670 D56 -3.06751 -0.00000 0.00000 -0.00001 -0.00001 -3.06752 D57 -1.06891 0.00000 0.00000 -0.00001 -0.00001 -1.06892 D58 3.11272 0.00000 0.00000 -0.00001 -0.00001 3.11272 D59 1.02190 0.00000 0.00000 -0.00001 -0.00001 1.02190 D60 -3.11860 -0.00000 0.00000 -0.00001 -0.00001 -3.11860 D61 1.06304 -0.00000 0.00000 -0.00001 -0.00001 1.06303 D62 -1.02778 -0.00000 0.00000 -0.00001 -0.00001 -1.02779 D63 1.93913 -0.00000 0.00000 -0.00004 -0.00004 1.93909 D64 -1.23011 -0.00000 0.00000 -0.00003 -0.00003 -1.23014 D65 -2.16768 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0.00001 0.00001 3.13657 D120 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000540 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-3.297460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735668 2.573466 2 9 0 -3.567722 -1.080813 1.756209 3 9 0 -7.015148 -1.102666 -1.407373 4 8 0 -0.869536 0.254877 -1.276607 5 7 0 -2.101441 2.039942 0.701097 6 7 0 1.542125 -1.029963 0.243571 7 7 0 -1.792143 2.733244 -0.416239 8 7 0 -3.458254 3.759762 0.705590 9 7 0 8.625564 0.996881 -1.659526 10 6 0 -1.554068 -0.222809 -0.148131 11 6 0 -0.890928 -1.577591 0.259570 12 6 0 -1.412777 0.801647 1.002556 13 6 0 -3.035291 -0.462260 -0.472185 14 6 0 -0.803673 -2.531162 -0.935111 15 6 0 0.471262 -1.400470 0.875061 16 6 0 -3.968250 -0.876547 0.479081 17 6 0 -3.517101 -0.277992 -1.770397 18 6 0 2.642947 -0.980752 1.068925 19 6 0 -5.306167 -1.098213 0.197432 20 6 0 -4.851294 -0.488148 -2.104665 21 6 0 -3.097182 2.664129 1.352041 22 6 0 2.394493 -1.330917 2.373641 23 6 0 -5.726262 -0.895033 -1.109113 24 6 0 3.935813 -0.567075 0.504058 25 6 0 -2.635909 3.752550 -0.368632 26 6 0 5.120703 -0.612635 1.253628 27 6 0 3.993224 -0.111868 -0.821341 28 6 0 6.326435 -0.211275 0.702671 29 6 0 5.194652 0.291167 -1.382678 30 6 0 6.371520 0.245256 -0.622825 31 6 0 7.614149 0.659639 -1.195150 32 1 0 -1.539160 -2.019385 1.023175 33 1 0 -0.350898 1.020564 1.141956 34 1 0 -1.825752 0.413250 1.933587 35 1 0 -0.142102 -2.116881 -1.697063 36 1 0 -1.792059 -2.691330 -1.373503 37 1 0 -0.407268 -3.498315 -0.614872 38 1 0 -1.043330 1.214409 -1.337348 39 1 0 -2.808344 0.031776 -2.530124 40 1 0 -5.993343 -1.417657 0.971649 41 1 0 -5.213256 -0.341945 -3.116054 42 1 0 -3.514979 2.294065 2.278079 43 1 0 3.077210 -1.367767 3.210364 44 1 0 -2.648581 4.514081 -1.136174 45 1 0 5.107992 -0.972390 2.277419 46 1 0 3.076979 -0.079143 -1.400338 47 1 0 7.237923 -0.251363 1.289588 48 1 0 5.229558 0.643608 -2.408187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741263 4.679047 0.000000 4 O 4.623851 4.273434 6.295123 0.000000 5 N 5.083499 3.605877 6.202109 2.935193 0.000000 6 N 2.562773 5.329277 8.715379 3.126958 4.786358 7 N 5.943707 4.734896 6.555634 2.780960 1.350842 8 N 7.164122 4.954488 6.384303 4.786939 2.190603 9 N 9.356669 12.832002 15.783015 9.531743 11.033093 10 C 3.868382 2.901290 5.673027 1.403647 2.478073 11 C 2.836044 3.106757 6.364772 2.391283 3.840160 12 C 3.680436 2.958958 6.389111 2.405962 1.448624 13 C 5.015966 2.373148 4.138111 2.419064 2.917136 14 C 3.915322 4.121490 6.391092 2.807663 5.025572 15 C 1.752096 4.146323 7.832275 3.027802 4.299476 16 C 5.225327 1.353958 3.590742 3.736922 3.469895 17 C 6.255208 3.617185 3.612230 2.745429 3.672219 18 C 2.539674 6.249382 9.971245 4.400664 5.636409 19 C 6.528651 2.335011 2.344363 4.866963 4.513531 20 C 7.397155 4.111588 2.355019 4.134266 4.671748 21 C 5.965211 3.795964 6.095373 4.204365 1.343443 22 C 1.713745 5.999315 10.143447 5.147129 5.862893 23 C 7.489788 3.592197 1.339141 4.993809 5.003025 24 C 3.981609 7.624621 11.129420 5.190160 6.579043 25 C 7.083909 5.361401 6.620411 4.022214 2.088780 26 C 4.709848 8.715532 12.433823 6.560307 7.713677 27 C 4.973600 8.046771 11.068395 4.897776 6.640260 28 C 6.084225 9.988011 13.536791 7.477756 8.723363 29 C 6.292202 9.408195 12.289126 6.065225 7.786739 30 C 6.770534 10.305667 13.477214 7.270517 8.761548 31 C 8.196129 11.695039 14.736591 8.493727 9.994683 32 H 2.772044 2.352300 6.060889 3.302977 4.110721 33 H 3.292241 3.891149 7.444422 2.589345 2.073135 34 H 3.408351 2.301769 6.355301 3.353323 2.059409 35 H 4.377565 4.973268 6.953511 2.516183 5.183566 36 H 4.786395 3.942314 5.459456 3.088782 5.175386 37 H 3.819889 4.631934 7.073278 3.839014 5.939216 38 H 5.213654 4.605506 6.405962 0.977034 2.440565 39 H 6.462987 4.493012 4.499414 2.319495 3.869526 40 H 6.929780 2.571504 2.608266 5.839984 5.212973 41 H 8.352808 5.195446 2.597134 4.754752 5.470596 42 H 5.868696 3.415396 6.113226 4.877750 2.132965 43 H 2.449008 6.808233 11.101778 6.192147 6.687850 44 H 8.019465 6.365024 7.119572 4.617958 3.129902 45 H 4.442810 8.692032 12.671432 7.061736 7.970875 46 H 4.898036 7.424229 10.143899 3.962557 5.976837 47 H 6.786612 10.847474 14.530945 8.518952 9.634320 48 H 7.114957 9.884733 12.409026 6.215347 8.084611 6 7 8 9 10 6 N 0.000000 7 N 5.070940 0.000000 8 N 6.939648 2.255696 0.000000 9 N 7.609533 10.634347 12.619268 0.000000 10 C 3.223560 2.977720 4.496180 10.363246 0.000000 11 C 2.493972 4.455582 5.939481 10.043628 1.562501 12 C 3.558413 2.426514 3.608685 10.387160 1.547112 13 C 4.667690 3.429256 4.403581 11.811622 1.535047 14 C 3.024179 5.381476 7.022423 10.093680 2.551651 15 C 1.297229 4.886517 6.488282 8.869277 2.556515 16 C 5.517539 4.309018 4.669771 12.910752 2.578573 17 C 5.497026 3.725153 4.736816 12.209911 2.547212 18 C 1.376750 5.972396 7.734930 6.866381 4.435160 19 C 6.848787 5.234980 5.222349 14.210237 3.868332 20 C 6.832539 4.752531 5.280420 13.565735 3.843192 21 C 6.033091 2.198800 1.322379 12.217693 3.600851 22 C 2.313936 6.467516 7.934233 7.778903 4.814392 23 C 7.394418 5.396458 5.486722 14.486449 4.333886 24 C 2.451910 6.674469 8.569385 5.396371 5.539194 25 C 6.379906 1.324081 1.352870 11.665371 4.125831 26 C 3.741737 7.859441 9.644516 4.833328 6.831505 27 C 2.825743 6.459818 8.534961 4.836368 5.589094 28 C 4.875515 8.708241 10.559795 3.510785 7.926306 29 C 4.210823 7.464118 9.553261 3.513664 6.879935 30 C 5.069505 8.536870 10.523350 2.592375 7.953575 31 C 6.464840 9.663585 11.654256 1.162900 9.269907 32 H 3.328822 4.972263 6.097730 10.936927 2.144729 33 H 2.931774 2.727349 4.165246 9.403496 2.158222 34 H 4.035048 3.302301 3.920738 11.067118 2.193612 35 H 2.789995 5.280801 7.162718 9.304241 2.824950 36 H 4.061016 5.508390 6.979643 11.054935 2.766184 37 H 3.260340 6.386679 7.983221 10.143478 3.501705 38 H 3.771086 1.927699 4.060083 9.676706 1.934085 39 H 5.267567 3.577583 4.978966 11.507547 2.704055 40 H 7.580480 6.066819 5.770886 15.048771 4.731673 41 H 7.575990 5.333836 5.874436 13.979516 4.713005 42 H 6.384566 3.228063 2.150397 12.828881 4.008282 43 H 3.357448 7.326742 8.676274 7.751878 5.834309 44 H 7.085347 2.103133 2.148642 11.821630 4.961080 45 H 4.105515 8.282474 9.911835 5.634792 7.129390 46 H 2.441777 5.708443 7.866472 5.657898 4.799506 47 H 5.843157 9.662289 11.438461 3.490119 8.908814 48 H 4.840436 7.592017 9.740847 3.495447 7.202508 11 12 13 14 15 11 C 0.000000 12 C 2.546591 0.000000 13 C 2.525415 2.530786 0.000000 14 C 1.531070 3.902971 3.078112 0.000000 15 C 1.505244 2.900892 3.871850 2.486090 0.000000 16 C 3.163788 3.101742 1.395333 3.840864 4.487823 17 C 3.564619 3.644595 1.396942 3.624524 4.915836 18 C 3.674173 4.430604 5.906458 4.277747 2.220352 19 C 4.441621 4.406379 2.451469 4.858853 5.824879 20 C 4.739303 4.810592 2.442033 4.682414 6.167714 21 C 4.904410 2.535389 3.620213 6.122279 5.429757 22 C 3.914605 4.574167 6.191595 4.755701 2.439139 23 C 5.071453 5.093528 2.798981 5.190287 6.526999 24 C 4.937443 5.543403 7.039910 5.328375 3.582640 25 C 5.643580 3.476210 4.234957 6.569858 6.144501 26 C 6.169197 6.689513 8.337942 6.600724 4.730888 27 C 5.212644 5.778059 7.045900 5.373653 4.116126 28 C 7.358905 7.810976 9.438495 7.674806 5.977203 29 C 6.574460 7.043299 8.314362 6.644228 5.501767 30 C 7.539531 7.971619 9.434583 7.699961 6.305959 31 C 8.913908 9.291688 10.732750 9.006029 7.716908 32 H 1.094751 2.823937 2.626622 2.153542 2.108741 33 H 2.796542 1.093134 3.465572 4.139321 2.570718 34 H 2.763996 1.090055 2.831474 4.235993 3.112287 35 H 2.163328 4.173771 3.550864 1.090814 2.739577 36 H 2.172414 4.241509 2.706797 1.093046 3.441654 37 H 2.165123 4.702850 4.018021 1.093194 2.718946 38 H 3.220037 2.404582 2.743653 3.774723 3.745175 39 H 3.748192 3.875583 2.128541 3.623731 4.939881 40 H 5.154345 5.089975 3.427464 5.639885 6.465349 41 H 5.621760 5.719650 3.427543 5.384572 7.025896 42 H 5.094089 2.876373 3.923186 6.399890 5.613213 43 H 4.949478 5.453509 7.193315 5.796526 3.499383 44 H 6.491988 4.459097 5.035315 7.285572 6.982864 45 H 6.358067 6.876984 8.610088 6.906366 4.863037 46 H 4.554660 5.167939 6.194198 4.613924 3.703121 47 H 8.300484 8.719279 10.425318 8.649511 6.876044 48 H 7.036405 7.468518 8.560302 6.974883 6.131831 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638275 6.819224 0.000000 19 C 1.385093 2.783140 7.997607 0.000000 20 C 2.757964 1.391392 8.153403 2.424611 0.000000 21 C 3.749293 4.310687 6.805468 4.513086 4.996256 22 C 6.654345 7.295796 1.373546 8.005635 8.559609 23 C 2.369242 2.387138 8.648402 1.387380 1.386452 24 C 7.910159 7.797606 1.470274 9.262307 9.166511 25 C 4.891042 4.357375 7.234435 5.566022 5.089721 26 C 9.125713 9.157968 2.511752 10.491470 10.523039 27 C 8.103141 7.571875 2.480184 9.406883 8.945055 28 C 10.318581 10.149666 3.780783 11.677300 11.528201 29 C 9.422764 8.738931 3.760231 10.709544 10.101962 30 C 10.458655 9.968728 4.274034 11.783297 11.343953 31 C 11.803173 11.185473 5.703488 13.113501 12.551172 32 H 2.739086 3.840409 4.309394 3.964940 4.806069 33 H 4.138075 4.493650 3.601904 5.471382 5.750680 34 H 2.893001 4.130130 4.760269 4.172773 5.125807 35 H 4.573121 3.844153 4.086316 5.594136 4.999540 36 H 3.385456 2.992908 5.344232 4.165911 3.840251 37 H 4.555326 4.623503 4.298501 5.515391 5.570453 38 H 4.028234 2.921359 4.919098 5.086801 4.241234 39 H 3.350485 1.084195 6.610216 3.867241 2.150577 40 H 2.153236 3.866448 8.647881 1.083359 3.410568 41 H 3.841984 2.166062 8.924240 3.399966 1.084112 42 H 3.673504 4.796419 7.078597 4.364057 5.360494 43 H 7.572299 8.335499 2.219037 8.912431 9.585638 44 H 5.780090 4.911265 7.940776 6.351307 5.550875 45 H 9.253181 9.552970 2.745354 10.620587 10.891488 46 H 7.335074 6.607449 2.664309 8.594679 7.969998 47 H 11.252826 11.181895 4.657736 12.619990 12.558909 48 H 9.759450 8.818173 4.628111 10.992028 10.148723 21 22 23 24 25 21 C 0.000000 22 C 6.867499 0.000000 23 C 5.063296 8.846820 0.000000 24 C 7.786063 2.540563 9.801305 0.000000 25 C 2.087619 7.659415 5.630153 7.912540 0.000000 26 C 8.847626 3.033575 11.104906 1.402817 9.047187 27 C 7.918561 3.774908 9.755233 1.402567 7.686617 28 C 9.873914 4.416549 12.207276 2.425100 9.858154 29 C 9.047881 4.958022 10.988552 2.425083 8.621320 30 C 9.970324 5.223013 12.161129 2.803999 9.669514 31 C 11.191013 6.628981 13.430971 4.233473 10.738385 32 H 4.946805 4.215611 4.831422 5.688060 6.037816 33 H 3.207415 3.818859 6.134440 4.615562 3.868707 34 H 2.649752 4.587617 5.116992 6.016663 4.136121 35 H 6.394340 4.860317 5.746428 4.886331 6.514140 36 H 6.149217 5.780920 4.332960 6.391105 6.576127 37 H 7.005719 4.634511 5.942478 5.357848 7.589632 38 H 3.681414 5.662928 5.141176 5.599673 3.149107 39 H 4.699352 7.278280 3.375277 7.419471 4.306500 40 H 5.019304 8.504639 2.161953 9.976486 6.308705 41 H 5.786028 9.433592 2.144037 9.841817 5.563806 42 H 1.081225 6.933360 5.151038 8.176037 3.147225 43 H 7.604779 1.080540 9.817458 2.949983 8.465612 44 H 3.132855 8.480294 6.223453 8.477190 1.081300 45 H 9.022498 2.738773 11.351460 2.164045 9.449584 46 H 7.295299 4.034308 8.845764 2.145320 6.955816 47 H 10.738640 5.079313 13.199931 3.408909 10.783023 48 H 9.357159 5.899340 11.139345 3.408915 8.700050 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413138 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453247 2.454568 1.429475 32 H 6.810715 6.135808 8.077102 7.514720 8.391470 33 H 5.711237 4.899831 6.804203 6.136688 6.993316 34 H 7.054646 6.459556 8.268213 7.765217 8.588291 35 H 6.218236 4.678449 7.157655 5.863316 7.011487 36 H 7.681736 6.358302 8.739057 7.596677 8.708104 37 H 6.509755 5.556526 7.608108 6.806704 7.743794 38 H 6.931562 5.233751 7.778669 6.306097 7.511977 39 H 8.809191 7.014407 9.692999 8.088997 9.378340 40 H 11.146730 10.229928 12.381625 11.560025 12.577657 41 H 11.223106 9.490939 12.155830 10.570241 11.864570 42 H 9.169155 8.471602 10.276773 9.657661 10.505033 43 H 2.928293 4.320997 4.264207 5.322749 5.305436 44 H 9.610210 8.100130 10.308310 8.911233 9.992428 45 H 1.085234 3.403751 2.131603 3.873034 3.389775 46 H 3.391896 1.084349 3.872863 2.149880 3.400553 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791895 0.000000 33 H 8.308689 3.266093 0.000000 34 H 9.947937 2.613177 1.780647 0.000000 35 H 8.253510 3.059571 4.236412 4.734750 0.000000 36 H 9.986870 2.501906 4.709845 4.536121 1.776806 37 H 9.053643 2.480245 4.848700 4.879250 1.774771 38 H 8.676401 4.034271 2.581470 3.457319 3.469740 39 H 10.526383 4.294651 4.527794 4.586472 3.524140 40 H 13.934634 4.494938 6.149073 4.652564 6.469000 41 H 13.009050 5.783252 6.605271 6.127347 5.557026 42 H 11.772517 4.907595 3.594994 2.551397 6.828945 43 H 6.640990 5.149688 4.662013 5.370402 5.916755 44 H 10.962839 6.969919 4.761710 5.188188 7.111025 45 H 4.582911 6.844995 5.921201 7.079197 6.683551 46 H 4.601502 5.562975 4.407149 5.949309 3.821375 47 H 2.673087 8.957347 7.696091 9.110799 8.177103 48 H 2.675442 8.042470 6.624735 8.287428 6.081178 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977022 4.810022 0.000000 39 H 3.128245 4.679199 2.436516 0.000000 40 H 4.977225 6.168502 6.063156 4.950504 0.000000 41 H 4.501187 6.270255 4.793153 2.503314 4.298257 42 H 6.415346 7.181831 4.510656 5.360606 4.650369 43 H 6.817143 5.595826 6.657941 8.339765 9.342873 44 H 7.260021 8.336290 3.674933 4.696773 7.128524 45 H 7.993415 6.720397 7.462398 9.316072 11.186730 46 H 5.525556 4.944459 4.319050 5.993809 9.470410 47 H 9.725537 8.521656 8.810700 10.751645 13.286374 48 H 7.841906 7.221171 6.389181 8.062077 11.900656 41 42 43 44 45 41 H 0.000000 42 H 6.239340 0.000000 43 H 10.478918 7.598363 0.000000 44 H 5.837677 4.163681 9.288338 0.000000 45 H 11.662554 9.220919 2.269534 10.095464 0.000000 46 H 8.469991 7.913076 4.787392 7.345034 4.295206 47 H 13.207943 11.094198 4.716701 11.239962 2.456074 48 H 10.513076 10.057436 6.344001 8.869253 4.957936 46 47 48 46 H 0.000000 47 H 4.957703 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740803 0.0627389 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379254190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000001 -0.000002 -0.000000 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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3501 3073. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 -0.000001002 -0.000001072 2 9 0.000000041 -0.000000782 -0.000000405 3 9 -0.000000279 0.000000121 -0.000000194 4 8 -0.000000217 0.000000426 -0.000000220 5 7 -0.000000924 -0.000000389 0.000001212 6 7 0.000000281 -0.000000081 -0.000000218 7 7 0.000000302 0.000000060 0.000000564 8 7 0.000000016 -0.000000665 0.000001412 9 7 -0.000000267 0.000000973 0.000000224 10 6 0.000000276 -0.000000249 0.000000497 11 6 0.000000013 0.000000130 -0.000000418 12 6 0.000000087 -0.000000390 0.000000023 13 6 -0.000000316 0.000000106 -0.000000635 14 6 0.000000147 0.000000022 -0.000001067 15 6 0.000000119 -0.000000194 -0.000000179 16 6 0.000000070 -0.000000519 0.000000247 17 6 0.000000115 0.000000517 0.000000260 18 6 -0.000000256 -0.000000244 -0.000000532 19 6 0.000000014 -0.000000297 -0.000000186 20 6 -0.000000370 0.000000414 0.000000105 21 6 0.000000399 -0.000000707 0.000001183 22 6 0.000000400 -0.000000720 -0.000000245 23 6 0.000000516 0.000000264 -0.000000340 24 6 0.000000199 -0.000000023 -0.000000272 25 6 -0.000000494 0.000000065 0.000001901 26 6 0.000000194 -0.000000148 -0.000000432 27 6 -0.000000248 0.000000503 -0.000000114 28 6 -0.000000343 -0.000000139 0.000000114 29 6 -0.000000034 0.000000739 0.000000160 30 6 -0.000000013 0.000000591 -0.000000242 31 6 0.000000403 0.000001028 -0.000000177 32 1 0.000000200 -0.000000508 -0.000000612 33 1 -0.000000039 -0.000000309 0.000000508 34 1 -0.000000069 -0.000000925 0.000000192 35 1 0.000000028 0.000000677 -0.000000674 36 1 0.000000078 0.000000439 -0.000000908 37 1 0.000000099 0.000000198 -0.000001226 38 1 0.000000106 0.000000584 0.000000555 39 1 0.000000016 0.000000763 0.000000212 40 1 0.000000132 -0.000000686 -0.000000296 41 1 -0.000000103 0.000000878 0.000000067 42 1 -0.000000220 -0.000000881 0.000000939 43 1 0.000000208 -0.000000986 -0.000000643 44 1 -0.000000231 0.000000253 0.000001720 45 1 0.000000076 -0.000000652 -0.000000453 46 1 -0.000000058 0.000000672 -0.000000091 47 1 0.000000145 -0.000000119 -0.000000261 48 1 -0.000000115 0.000001192 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000103 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 105 DE= 2.59D-11 DEPred=-3.30D-11 R=-7.86D-01 Trust test=-7.86D-01 RLast= 2.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00133 0.00288 0.00293 0.00369 0.00533 Eigenvalues --- 0.00564 0.00961 0.01295 0.01472 0.01541 Eigenvalues --- 0.01803 0.01934 0.02008 0.02054 0.02064 Eigenvalues --- 0.02126 0.02135 0.02159 0.02164 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02257 0.02266 0.02281 0.02294 0.02453 Eigenvalues --- 0.02506 0.02595 0.02874 0.03147 0.03893 Eigenvalues --- 0.04849 0.04918 0.05486 0.05609 0.05664 Eigenvalues --- 0.05706 0.05838 0.06278 0.06363 0.06516 Eigenvalues --- 0.06941 0.08236 0.08291 0.09278 0.12401 Eigenvalues --- 0.14016 0.15017 0.15377 0.15965 0.15992 Eigenvalues --- 0.15997 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16053 0.16073 0.16194 0.16756 0.17640 Eigenvalues --- 0.17885 0.18731 0.19995 0.22011 0.22226 Eigenvalues --- 0.22747 0.23042 0.23242 0.24032 0.24130 Eigenvalues --- 0.24527 0.24686 0.24806 0.24968 0.25023 Eigenvalues --- 0.25178 0.25792 0.25832 0.26555 0.27185 Eigenvalues --- 0.27402 0.28362 0.29226 0.29879 0.31157 Eigenvalues --- 0.32485 0.32992 0.34132 0.34443 0.34473 Eigenvalues --- 0.34504 0.34602 0.34852 0.34945 0.35259 Eigenvalues --- 0.35395 0.35412 0.35466 0.35520 0.35538 Eigenvalues --- 0.35609 0.35672 0.35953 0.36048 0.36057 Eigenvalues --- 0.36589 0.41352 0.42027 0.42360 0.42408 Eigenvalues --- 0.43045 0.44566 0.44950 0.45567 0.46383 Eigenvalues --- 0.46558 0.46682 0.47389 0.47596 0.47660 Eigenvalues --- 0.48483 0.49286 0.49892 0.51283 0.52773 Eigenvalues --- 0.53320 0.54186 0.55600 0.57004 0.61300 Eigenvalues --- 0.63430 0.67384 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.22206697D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32600368D-03 Quartic linear search produced a step of -0.66284. Iteration 1 RMS(Cart)= 0.00005265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 -0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 -0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 0.00000 2.49893 R14 2.55655 -0.00000 -0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 -0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 -0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 -0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 -0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 -0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 -0.00000 0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 -0.00000 0.00000 2.62177 R35 2.04725 -0.00000 -0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 -0.00000 0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 -0.00000 0.00000 -0.00000 2.65094 R41 2.65047 0.00000 -0.00000 0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 -0.00000 0.00000 2.04336 R43 2.61741 -0.00000 -0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 -0.00000 0.00000 2.64865 R50 2.05024 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 -0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 -0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 -0.00000 0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 -0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93259 0.00000 -0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 0.00000 -0.00000 0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 -0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 -0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 -0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 -0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 -0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 -0.00000 -0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 -0.00000 0.00000 -0.00000 2.10414 A29 2.02875 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 -0.00000 -0.00000 -0.00000 1.92098 A31 1.93124 -0.00000 -0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 -0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10984 -0.00000 -0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 0.00000 0.00000 -0.00000 0.00000 2.04138 A41 2.15885 -0.00000 -0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 -0.00000 -0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 0.00000 1.99952 A46 2.07469 -0.00000 -0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 -0.00000 -0.00000 0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 0.00000 2.04940 A49 2.11130 -0.00000 -0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 -0.00000 0.00000 0.00000 2.12248 A51 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 -0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 -0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25230 -0.00000 -0.00000 0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 -0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 0.00000 0.00000 -0.00000 0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 -0.00000 0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 -0.00000 0.00000 -0.00000 2.08330 A65 2.07248 0.00000 0.00000 -0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 -0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 -0.00000 0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 -0.00000 0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 -0.00000 0.00000 2.07318 A72 2.10899 -0.00000 -0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A75 2.09232 0.00000 -0.00000 0.00000 0.00000 2.09232 A76 2.10075 0.00000 0.00000 -0.00000 0.00000 2.10075 A77 2.09011 -0.00000 -0.00000 0.00000 -0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 -0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 -0.00000 -0.00000 0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 -0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 0.00000 -0.00000 0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.12353 -0.00000 -0.00000 0.00000 -0.00000 3.12353 D3 -0.00456 0.00000 -0.00000 0.00000 -0.00000 -0.00456 D4 3.13224 -0.00000 -0.00001 0.00000 -0.00001 3.13224 D5 -2.78682 0.00000 0.00001 0.00000 0.00002 -2.78680 D6 -0.70753 0.00000 0.00001 0.00000 0.00002 -0.70751 D7 1.41693 0.00000 0.00001 0.00000 0.00001 1.41694 D8 3.10923 0.00000 0.00001 0.00000 0.00001 3.10924 D9 0.00074 -0.00000 -0.00000 -0.00000 -0.00000 0.00074 D10 -0.99325 -0.00000 -0.00000 0.00000 0.00000 -0.99324 D11 1.09056 0.00000 0.00000 0.00000 0.00000 1.09057 D12 -3.13076 0.00000 0.00000 0.00000 0.00000 -3.13076 D13 2.10731 0.00000 0.00001 0.00001 0.00002 2.10733 D14 -2.09207 0.00000 0.00001 0.00001 0.00002 -2.09204 D15 -0.03021 0.00000 0.00001 0.00001 0.00002 -0.03018 D16 -0.00591 0.00000 0.00000 0.00000 0.00000 -0.00591 D17 -3.14100 -0.00000 -0.00000 0.00000 0.00000 -3.14100 D18 -3.10988 -0.00000 -0.00001 -0.00000 -0.00001 -3.10989 D19 0.03821 -0.00000 -0.00001 -0.00000 -0.00002 0.03820 D20 -0.00641 -0.00000 0.00000 -0.00000 0.00000 -0.00641 D21 -3.12213 0.00000 0.00000 -0.00000 0.00000 -3.12213 D22 0.00282 0.00000 -0.00000 0.00000 -0.00000 0.00282 D23 -3.13359 0.00000 0.00000 -0.00000 0.00000 -3.13358 D24 0.00469 0.00000 0.00000 0.00000 0.00000 0.00469 D25 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D26 0.00813 -0.00000 -0.00000 -0.00000 -0.00000 0.00813 D27 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D28 -0.00811 0.00000 0.00000 -0.00000 0.00000 -0.00811 D29 3.13885 -0.00000 -0.00000 0.00000 -0.00000 3.13885 D30 -0.90414 0.00000 0.00001 0.00000 0.00001 -0.90413 D31 1.26064 0.00000 0.00001 0.00000 0.00001 1.26065 D32 -2.97322 0.00000 0.00001 0.00000 0.00001 -2.97321 D33 -2.97438 -0.00000 0.00000 0.00000 0.00000 -2.97437 D34 -0.80960 -0.00000 0.00000 0.00000 0.00000 -0.80959 D35 1.23973 -0.00000 0.00000 0.00000 0.00000 1.23973 D36 1.19203 0.00000 0.00001 0.00000 0.00001 1.19204 D37 -2.92638 0.00000 0.00001 0.00000 0.00001 -2.92637 D38 -0.87705 0.00000 0.00001 0.00000 0.00001 -0.87704 D39 1.16464 -0.00000 -0.00001 -0.00000 -0.00001 1.16463 D40 -0.91977 -0.00000 -0.00001 -0.00000 -0.00001 -0.91978 D41 -3.01954 -0.00000 -0.00001 -0.00000 -0.00001 -3.01955 D42 -3.06797 -0.00000 -0.00001 -0.00000 -0.00001 -3.06798 D43 1.13080 0.00000 -0.00001 -0.00000 -0.00001 1.13079 D44 -0.96896 -0.00000 -0.00001 -0.00000 -0.00001 -0.96897 D45 -0.96338 0.00000 -0.00001 -0.00000 -0.00001 -0.96338 D46 -3.04779 0.00000 -0.00001 -0.00000 -0.00001 -3.04780 D47 1.13563 0.00000 -0.00001 -0.00000 -0.00001 1.13562 D48 -3.08662 0.00000 -0.00000 -0.00000 -0.00000 -3.08662 D49 0.06279 0.00000 -0.00000 -0.00000 -0.00001 0.06278 D50 1.13725 0.00000 -0.00000 -0.00000 -0.00000 1.13724 D51 -1.99653 0.00000 -0.00000 -0.00000 -0.00001 -1.99654 D52 -0.97492 -0.00000 -0.00000 -0.00000 -0.00000 -0.97493 D53 2.17448 -0.00000 -0.00000 -0.00000 -0.00001 2.17448 D54 1.12485 0.00000 0.00000 0.00000 0.00001 1.12486 D55 -0.97670 0.00000 0.00001 0.00000 0.00001 -0.97669 D56 -3.06752 0.00000 0.00001 0.00000 0.00001 -3.06751 D57 -1.06892 -0.00000 0.00000 0.00000 0.00000 -1.06891 D58 3.11272 -0.00000 0.00000 0.00000 0.00001 3.11272 D59 1.02190 -0.00000 0.00000 0.00000 0.00001 1.02190 D60 -3.11860 0.00000 0.00001 0.00000 0.00001 -3.11860 D61 1.06303 0.00000 0.00001 0.00000 0.00001 1.06304 D62 -1.02779 0.00000 0.00001 0.00000 0.00001 -1.02778 D63 1.93909 0.00000 0.00003 0.00000 0.00003 1.93912 D64 -1.23014 0.00000 0.00002 0.00000 0.00003 -1.23012 D65 -2.16772 0.00000 0.00003 0.00000 0.00003 -2.16769 D66 0.94623 0.00000 0.00002 0.00000 0.00003 0.94626 D67 -0.09943 0.00000 0.00003 0.00000 0.00003 -0.09940 D68 3.01453 0.00000 0.00002 0.00000 0.00002 3.01456 D69 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D70 -3.13922 -0.00000 -0.00000 -0.00000 -0.00000 -3.13923 D71 3.13590 0.00000 0.00000 0.00000 0.00000 3.13590 D72 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D73 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D74 0.00584 0.00000 0.00000 0.00000 0.00000 0.00584 D75 0.00421 -0.00000 -0.00000 -0.00000 -0.00000 0.00421 D76 -3.12846 0.00000 0.00000 -0.00000 0.00000 -3.12846 D77 -3.13881 -0.00000 -0.00000 -0.00000 -0.00000 -3.13881 D78 0.00296 -0.00000 -0.00000 -0.00000 -0.00000 0.00296 D79 0.00223 0.00000 0.00000 -0.00000 0.00000 0.00223 D80 -3.13918 0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D81 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D82 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D83 3.13193 -0.00000 0.00000 0.00000 0.00000 3.13193 D84 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D85 0.00210 -0.00000 0.00000 -0.00000 0.00000 0.00210 D86 -3.13420 0.00000 0.00001 -0.00000 0.00001 -3.13419 D87 3.13803 -0.00000 -0.00000 0.00000 -0.00000 3.13803 D88 0.00174 0.00000 0.00000 -0.00000 0.00000 0.00174 D89 -3.03683 0.00000 0.00006 -0.00001 0.00005 -3.03678 D90 0.10559 0.00000 0.00006 -0.00001 0.00005 0.10564 D91 0.11064 0.00000 0.00007 -0.00001 0.00006 0.11069 D92 -3.03013 0.00000 0.00007 -0.00001 0.00006 -3.03008 D93 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D94 0.00184 -0.00000 -0.00000 0.00000 0.00000 0.00184 D95 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D96 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D98 -0.00265 -0.00000 -0.00000 0.00000 -0.00000 -0.00265 D99 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D100 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13572 0.00000 0.00000 -0.00000 0.00000 -3.13571 D102 0.01444 0.00000 0.00001 -0.00000 0.00001 0.01445 D103 0.00506 -0.00000 0.00000 -0.00000 0.00000 0.00506 D104 -3.12797 0.00000 0.00001 -0.00000 0.00001 -3.12796 D105 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13657 D106 -0.00305 -0.00000 -0.00000 0.00000 -0.00000 -0.00305 D107 -0.00422 -0.00000 -0.00000 0.00000 -0.00000 -0.00422 D108 3.13934 0.00000 -0.00000 0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 -0.00000 0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 -0.00001 0.00000 -0.00001 3.13071 D112 -0.00690 -0.00000 -0.00000 0.00000 -0.00000 -0.00691 D113 0.00078 0.00000 0.00000 -0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 -0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 -0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D118 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13657 -0.00000 -0.00000 0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 -0.00000 0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 -0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D124 -0.00090 0.00000 -0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.789710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735711 2.573462 2 9 0 -3.567714 -1.080804 1.756221 3 9 0 -7.015165 -1.102654 -1.407334 4 8 0 -0.869541 0.254838 -1.276629 5 7 0 -2.101415 2.039941 0.701058 6 7 0 1.542117 -1.029968 0.243576 7 7 0 -1.792110 2.733225 -0.416287 8 7 0 -3.458189 3.759792 0.705543 9 7 0 8.625538 0.996965 -1.659496 10 6 0 -1.554068 -0.222828 -0.148141 11 6 0 -0.890934 -1.577607 0.259575 12 6 0 -1.412765 0.801642 1.002532 13 6 0 -3.035295 -0.462273 -0.472183 14 6 0 -0.803685 -2.531193 -0.935097 15 6 0 0.471257 -1.400488 0.875063 16 6 0 -3.968250 -0.876545 0.479095 17 6 0 -3.517114 -0.278010 -1.770392 18 6 0 2.642941 -0.980767 1.068928 19 6 0 -5.306171 -1.098202 0.197457 20 6 0 -4.851311 -0.488158 -2.104648 21 6 0 -3.097136 2.664158 1.352005 22 6 0 2.394492 -1.330952 2.373639 23 6 0 -5.726274 -0.895028 -1.109086 24 6 0 3.935804 -0.567073 0.504064 25 6 0 -2.635853 3.752550 -0.368685 26 6 0 5.120705 -0.612699 1.253611 27 6 0 3.993198 -0.111782 -0.821307 28 6 0 6.326433 -0.211319 0.702661 29 6 0 5.194622 0.291275 -1.382637 30 6 0 6.371502 0.245299 -0.622806 31 6 0 7.614127 0.659705 -1.195125 32 1 0 -1.539168 -2.019391 1.023185 33 1 0 -0.350885 1.020550 1.141932 34 1 0 -1.825747 0.413258 1.933566 35 1 0 -0.142108 -2.116924 -1.697051 36 1 0 -1.792071 -2.691355 -1.373490 37 1 0 -0.407291 -3.498346 -0.614847 38 1 0 -1.043317 1.214374 -1.337375 39 1 0 -2.808359 0.031747 -2.530126 40 1 0 -5.993343 -1.417635 0.971682 41 1 0 -5.213280 -0.341960 -3.116036 42 1 0 -3.514935 2.294116 2.278050 43 1 0 3.077212 -1.367806 3.210360 44 1 0 -2.648515 4.514072 -1.136236 45 1 0 5.108006 -0.972527 2.277376 46 1 0 3.076944 -0.079008 -1.400286 47 1 0 7.237931 -0.251460 1.289559 48 1 0 5.229515 0.643783 -2.408123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623870 4.273435 6.295122 0.000000 5 N 5.083529 3.605891 6.202109 2.935192 0.000000 6 N 2.562773 5.329263 8.715381 3.126955 4.786330 7 N 5.943734 4.734911 6.555643 2.780957 1.350842 8 N 7.164152 4.954521 6.384333 4.786940 2.190603 9 N 9.356668 12.831977 15.783016 9.531730 11.033021 10 C 3.868396 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840160 12 C 3.680464 2.958961 6.389107 2.405964 1.448624 13 C 5.015974 2.373148 4.138110 2.419064 2.917140 14 C 3.915308 4.121489 6.391105 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027808 4.299473 16 C 5.225328 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249369 9.971246 4.400669 5.636393 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965242 3.795994 6.095390 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147145 5.862903 23 C 7.489790 3.592197 1.339141 4.993808 5.003026 24 C 3.981609 7.624604 11.129421 5.190158 6.579008 25 C 7.083936 5.361426 6.620436 4.022214 2.088780 26 C 4.709848 8.715524 12.433826 6.560319 7.713679 27 C 4.973598 8.046741 11.068392 4.897751 6.640167 28 C 6.084225 9.988000 13.536794 7.477763 8.723348 29 C 6.292201 9.408165 12.289123 6.065199 7.786642 30 C 6.770533 10.305645 13.477214 7.270507 8.761489 31 C 8.196128 11.695015 14.736592 8.493715 9.994615 32 H 2.772038 2.352294 6.060889 3.302977 4.110726 33 H 3.292270 3.891147 7.444420 2.589354 2.073134 34 H 3.408383 2.301765 6.355287 3.353323 2.059409 35 H 4.377550 4.973269 6.953531 2.516182 5.183565 36 H 4.786383 3.942318 5.459471 3.088770 5.175385 37 H 3.819865 4.631927 7.073286 3.839013 5.939216 38 H 5.213671 4.605513 6.405972 0.977035 2.440562 39 H 6.462997 4.493011 4.499415 2.319492 3.869518 40 H 6.929776 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754751 5.470591 42 H 5.868731 3.415431 6.113240 4.877755 2.132966 43 H 2.449010 6.808226 11.101779 6.192165 6.687864 44 H 8.019491 6.365050 7.119602 4.617957 3.129902 45 H 4.442810 8.692034 12.671437 7.061760 7.970916 46 H 4.898034 7.424190 10.143893 3.962510 5.976704 47 H 6.786612 10.847468 14.530950 8.518965 9.634327 48 H 7.114955 9.884695 12.409022 6.215308 8.084480 6 7 8 9 10 6 N 0.000000 7 N 5.070908 0.000000 8 N 6.939616 2.255696 0.000000 9 N 7.609533 10.634263 12.619156 0.000000 10 C 3.223551 2.977720 4.496188 10.363227 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558389 2.426513 3.608686 10.387111 1.547111 13 C 4.667686 3.429263 4.403601 11.811610 1.535048 14 C 3.024191 5.381472 7.022434 10.093706 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556515 16 C 5.517531 4.309030 4.669802 12.910736 2.578574 17 C 5.497029 3.725155 4.736831 12.209909 2.547212 18 C 1.376750 5.972376 7.734903 6.866381 4.435157 19 C 6.848783 5.234992 5.222383 14.210226 3.868332 20 C 6.832543 4.752535 5.280440 13.565737 3.843193 21 C 6.033062 2.198800 1.322379 12.217600 3.600858 22 C 2.313936 6.467524 7.934235 7.778901 4.814400 23 C 7.394418 5.396466 5.486751 14.486446 4.333887 24 C 2.451910 6.674430 8.569334 5.396371 5.539185 25 C 6.379872 1.324081 1.352869 11.665264 4.125836 26 C 3.741735 7.859439 9.644505 4.833329 6.831509 27 C 2.825746 6.459713 8.534841 4.836368 5.589065 28 C 4.875513 8.708222 10.559761 3.510786 7.926304 29 C 4.210825 7.464006 9.553128 3.513664 6.879906 30 C 5.069505 8.536801 10.523260 2.592375 7.953559 31 C 6.464841 9.663507 11.654152 1.162900 9.269889 32 H 3.328823 4.972265 6.097744 10.936929 2.144730 33 H 2.931744 2.727349 4.165239 9.403442 2.158223 34 H 4.035031 3.302301 3.920739 11.067076 2.193609 35 H 2.790004 5.280797 7.162726 9.304264 2.824952 36 H 4.061025 5.508385 6.979657 11.054958 2.766180 37 H 3.260364 6.386676 7.983231 10.143526 3.501704 38 H 3.771067 1.927693 4.060083 9.676662 1.934087 39 H 5.267571 3.577578 4.978971 11.507548 2.704053 40 H 7.580474 6.066833 5.770926 15.048757 4.731673 41 H 7.575998 5.333837 5.874451 13.979525 4.713006 42 H 6.384543 3.228064 2.150396 12.828794 4.008292 43 H 3.357448 7.326755 8.676280 7.751875 5.834318 44 H 7.085312 2.103133 2.148642 11.821511 4.961084 45 H 4.105509 8.282513 9.911872 5.634793 7.129405 46 H 2.441783 5.708291 7.866312 5.657898 4.799460 47 H 5.843155 9.662293 11.438453 3.490120 8.908819 48 H 4.840440 7.591864 9.740669 3.495447 7.202467 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487820 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430592 5.906456 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858860 5.824877 20 C 4.739308 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620228 6.122289 5.429755 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543378 7.039905 5.328386 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144496 26 C 6.169195 6.689517 8.337946 6.600716 4.730886 27 C 5.212648 5.777990 7.045882 5.373693 4.116127 28 C 7.358903 7.810967 9.438495 7.674806 5.977201 29 C 6.574464 7.043229 8.314343 6.644268 5.501768 30 C 7.539533 7.971578 9.434573 7.699983 6.305959 31 C 8.913910 9.291643 10.732739 9.006054 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831465 4.235992 3.112287 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743661 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623741 4.939888 40 H 5.154344 5.089974 3.427464 5.639891 6.465345 41 H 5.621765 5.719645 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923202 6.399905 5.613216 43 H 4.949479 5.453523 7.193321 5.796520 3.499383 44 H 6.491990 4.459097 5.035332 7.285575 6.982858 45 H 6.358060 6.877017 8.610099 6.906338 4.863032 46 H 4.554667 5.167840 6.194169 4.613988 3.703124 47 H 8.300481 8.719287 10.425323 8.649501 6.876042 48 H 7.036411 7.468426 8.560276 6.974939 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749318 4.310695 6.805445 4.513111 4.996267 22 C 6.654342 7.295805 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797608 1.470274 9.262300 9.166515 25 C 4.891066 4.357386 7.234410 5.566049 5.089738 26 C 9.125711 9.157977 2.511752 10.491469 10.523048 27 C 8.103120 7.571868 2.480185 9.406868 8.945053 28 C 10.318576 10.149673 3.780782 11.677297 11.528209 29 C 9.422742 8.738924 3.760231 10.709528 10.101960 30 C 10.458642 9.968728 4.274034 11.783287 11.343956 31 C 11.803158 11.185472 5.703488 13.113490 12.551174 32 H 2.739082 3.840410 4.309393 3.964937 4.806070 33 H 4.138073 4.493651 3.601887 5.471380 5.750680 34 H 2.892991 4.130119 4.760260 4.172761 5.125795 35 H 4.573129 3.844171 4.086317 5.594149 4.999561 36 H 3.385463 2.992914 5.344235 4.165922 3.840262 37 H 4.555324 4.623510 4.298514 5.515392 5.570462 38 H 4.028242 2.921367 4.919089 5.086810 4.241243 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673530 4.796427 7.078578 4.364081 5.360503 43 H 7.572297 8.335508 2.219037 8.912429 9.585645 44 H 5.780116 4.911279 7.940749 6.351337 5.550895 45 H 9.253186 9.552983 2.745353 10.620590 10.891499 46 H 7.335045 6.607434 2.664310 8.594658 7.969991 47 H 11.252826 11.181905 4.657736 12.619990 12.558919 48 H 9.759422 8.818159 4.628111 10.992008 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063314 8.846822 0.000000 24 C 7.786019 2.540563 9.801304 0.000000 25 C 2.087619 7.659419 5.630176 7.912491 0.000000 26 C 8.847620 3.033576 11.104909 1.402817 9.047179 27 C 7.918457 3.774906 9.755226 1.402567 7.686498 28 C 9.873888 4.416549 12.207278 2.425100 9.858124 29 C 9.047767 4.958019 10.988545 2.425083 8.621187 30 C 9.970248 5.223012 12.161127 2.803999 9.669428 31 C 11.190927 6.628980 13.430968 4.233473 10.738286 32 H 4.946819 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818869 6.134439 4.615530 3.868704 34 H 2.649753 4.587630 5.116978 6.016643 4.136121 35 H 6.394347 4.860310 5.746446 4.886339 6.514142 36 H 6.149230 5.780916 4.332972 6.391114 6.576132 37 H 7.005728 4.634505 5.942484 5.357872 7.589636 38 H 3.681414 5.662936 5.141185 5.599651 3.149106 39 H 4.699353 7.278291 3.375277 7.419476 4.306502 40 H 5.019332 8.504633 2.161953 9.976476 6.308735 41 H 5.786035 9.433602 2.144037 9.841826 5.563819 42 H 1.081225 6.933367 5.151053 8.175997 3.147224 43 H 7.604788 1.080540 9.817460 2.949981 8.465620 44 H 3.132855 8.480297 6.223480 8.477138 1.081300 45 H 9.022535 2.738775 11.351465 2.164044 9.449622 46 H 7.295157 4.034305 8.845752 2.145321 6.955651 47 H 10.738638 5.079314 13.199936 3.408909 10.783018 48 H 9.357008 5.899337 11.139334 3.408914 8.699871 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810711 6.135812 8.077099 7.514724 8.391472 33 H 5.711241 4.899749 6.804193 6.136607 6.993268 34 H 7.054653 6.459498 8.268208 7.765157 8.588256 35 H 6.218223 4.678491 7.157651 5.863358 7.011506 36 H 7.681728 6.358337 8.739056 7.596713 8.708122 37 H 6.509749 5.556595 7.608115 6.806773 7.743835 38 H 6.931564 5.233689 7.778661 6.306033 7.511941 39 H 8.809202 7.014403 9.693009 8.088993 9.378343 40 H 11.146725 10.229910 12.381618 11.560007 12.577644 41 H 11.223118 9.490943 12.155842 10.570246 11.864579 42 H 9.169151 8.471506 10.276750 9.657556 10.504963 43 H 2.928296 4.320991 4.264206 5.322743 5.305433 44 H 9.610200 8.100003 10.308276 8.911090 9.992334 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308638 3.266092 0.000000 34 H 9.947898 2.613179 1.780647 0.000000 35 H 8.253532 3.059570 4.236409 4.734749 0.000000 36 H 9.986891 2.501909 4.709841 4.536119 1.776806 37 H 9.053688 2.480242 4.848699 4.879250 1.774771 38 H 8.676361 4.034271 2.581471 3.457317 3.469740 39 H 10.526385 4.294651 4.527795 4.586461 3.524159 40 H 13.934620 4.494935 6.149070 4.652553 6.469010 41 H 13.009059 5.783254 6.605272 6.127334 5.557050 42 H 11.772437 4.907615 3.594989 2.551402 6.828957 43 H 6.640986 5.149686 4.662027 5.370419 5.916746 44 H 10.962729 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844986 5.921240 7.079233 6.683518 46 H 4.601502 5.562983 4.407030 5.949225 3.821448 47 H 2.673087 8.957343 7.696099 9.110810 8.177088 48 H 2.675442 8.042477 6.624629 8.287348 6.081239 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128247 4.679207 2.436521 0.000000 40 H 4.977236 6.168501 6.063165 4.950504 0.000000 41 H 4.501199 6.270267 4.793162 2.503316 4.298257 42 H 6.415366 7.181846 4.510658 5.360608 4.650397 43 H 6.817139 5.595818 6.657951 8.339777 9.342866 44 H 7.260024 8.336292 3.674932 4.696777 7.128558 45 H 7.993389 6.720359 7.462422 9.316088 11.186729 46 H 5.525611 4.944561 4.318951 5.993796 9.470388 47 H 9.725527 8.521647 8.810705 10.751658 13.286370 48 H 7.841957 7.221264 6.389093 8.062066 11.900633 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598374 0.000000 44 H 5.837694 4.163680 9.288344 0.000000 45 H 11.662567 9.220958 2.269543 10.095501 0.000000 46 H 8.469991 7.912947 4.787386 7.344861 4.295206 47 H 13.207957 11.094197 4.716703 11.239955 2.456075 48 H 10.513078 10.057297 6.343993 8.869058 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380582749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1279 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1633 759. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000123 -0.000000909 -0.000000596 2 9 0.000000081 -0.000000813 -0.000000334 3 9 -0.000000039 0.000000154 -0.000000179 4 8 -0.000000081 0.000000451 0.000000165 5 7 -0.000000196 -0.000000356 0.000000996 6 7 0.000000038 -0.000000065 -0.000000351 7 7 -0.000000046 0.000000005 0.000000999 8 7 -0.000000151 -0.000000582 0.000001561 9 7 -0.000000109 0.000001036 0.000000162 10 6 -0.000000028 -0.000000041 -0.000000017 11 6 0.000000084 -0.000000172 -0.000000489 12 6 -0.000000045 -0.000000439 0.000000356 13 6 -0.000000060 0.000000024 -0.000000041 14 6 0.000000106 0.000000303 -0.000000872 15 6 0.000000158 -0.000000266 -0.000000565 16 6 0.000000129 -0.000000378 -0.000000160 17 6 0.000000006 0.000000464 0.000000106 18 6 0.000000011 -0.000000230 -0.000000503 19 6 0.000000105 -0.000000342 -0.000000163 20 6 -0.000000005 0.000000531 -0.000000025 21 6 -0.000000101 -0.000000588 0.000001079 22 6 0.000000172 -0.000000770 -0.000000483 23 6 -0.000000003 0.000000112 -0.000000149 24 6 0.000000076 0.000000006 -0.000000263 25 6 -0.000000266 0.000000091 0.000001537 26 6 0.000000008 -0.000000215 -0.000000327 27 6 -0.000000066 0.000000468 -0.000000070 28 6 0.000000024 0.000000026 -0.000000130 29 6 -0.000000129 0.000000772 -0.000000059 30 6 -0.000000065 0.000000533 -0.000000043 31 6 0.000000079 0.000000867 -0.000000013 32 1 0.000000114 -0.000000460 -0.000000675 33 1 -0.000000003 -0.000000428 0.000000420 34 1 0.000000047 -0.000000808 0.000000226 35 1 0.000000043 0.000000612 -0.000000728 36 1 0.000000093 0.000000413 -0.000000903 37 1 0.000000151 0.000000211 -0.000001241 38 1 -0.000000086 0.000000437 0.000000500 39 1 -0.000000087 0.000000784 0.000000133 40 1 0.000000080 -0.000000664 -0.000000323 41 1 -0.000000090 0.000000879 0.000000055 42 1 -0.000000031 -0.000001024 0.000000932 43 1 0.000000162 -0.000001030 -0.000000547 44 1 -0.000000247 0.000000277 0.000001750 45 1 0.000000105 -0.000000585 -0.000000493 46 1 -0.000000046 0.000000665 -0.000000073 47 1 0.000000073 -0.000000108 -0.000000277 48 1 -0.000000086 0.000001150 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001750 RMS 0.000000494 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 0.000000025 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 106 DE= -7.64D-11 DEPred=-3.79D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00107 0.00231 0.00302 0.00358 0.00533 Eigenvalues --- 0.00580 0.00962 0.01290 0.01479 0.01536 Eigenvalues --- 0.01803 0.01935 0.02004 0.02055 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02206 0.02231 0.02245 Eigenvalues --- 0.02257 0.02266 0.02285 0.02298 0.02455 Eigenvalues --- 0.02506 0.02593 0.02880 0.03144 0.03893 Eigenvalues --- 0.04884 0.04923 0.05487 0.05613 0.05663 Eigenvalues --- 0.05722 0.05832 0.06279 0.06389 0.06520 Eigenvalues --- 0.06932 0.08250 0.08296 0.09309 0.12463 Eigenvalues --- 0.14347 0.15096 0.15393 0.15974 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16056 0.16087 0.16200 0.16807 0.17689 Eigenvalues --- 0.17897 0.18727 0.20092 0.22015 0.22233 Eigenvalues --- 0.22757 0.23030 0.23271 0.24037 0.24155 Eigenvalues --- 0.24548 0.24659 0.24808 0.24971 0.25044 Eigenvalues --- 0.25247 0.25807 0.25834 0.26536 0.27219 Eigenvalues --- 0.27408 0.28367 0.29288 0.29948 0.31181 Eigenvalues --- 0.32488 0.33138 0.34208 0.34457 0.34491 Eigenvalues --- 0.34536 0.34620 0.34857 0.35000 0.35221 Eigenvalues --- 0.35397 0.35410 0.35477 0.35524 0.35573 Eigenvalues --- 0.35618 0.35692 0.35953 0.36036 0.36063 Eigenvalues --- 0.36766 0.41480 0.42119 0.42392 0.42504 Eigenvalues --- 0.43082 0.44473 0.44966 0.45574 0.46433 Eigenvalues --- 0.46633 0.46851 0.47412 0.47607 0.47672 Eigenvalues --- 0.48535 0.49397 0.50047 0.51232 0.52782 Eigenvalues --- 0.53315 0.54275 0.55828 0.56969 0.61357 Eigenvalues --- 0.63608 0.67229 1.26843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.04198333D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93998 0.06002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 -0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 -0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 -0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 -0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 -0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 -0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 -0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 0.00000 2.60168 R12 2.50215 0.00000 -0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 -0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 -0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 -0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 -0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 -0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 -0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 -0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 0.00000 -0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 -0.00000 0.00000 -0.00000 2.62177 R35 2.04725 0.00000 -0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 -0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 -0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R47 2.65060 0.00000 -0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 -0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 -0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 -0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 -0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 -0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 -0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 -0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 -0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 -0.00000 0.00000 0.00000 1.79033 A9 1.87326 0.00000 -0.00000 0.00000 -0.00000 1.87326 A10 1.90506 0.00000 -0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 -0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 -0.00000 0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 -0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 -0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 -0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 0.00000 -0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 -0.00000 0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 -0.00000 -0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 0.00000 -0.00000 0.00000 -0.00000 2.02876 A30 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 -0.00000 -0.00000 0.00000 0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 -0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 0.00000 -0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.176552D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735696 2.573465 2 9 0 -3.567717 -1.080804 1.756218 3 9 0 -7.015160 -1.102662 -1.407345 4 8 0 -0.869540 0.254847 -1.276623 5 7 0 -2.101424 2.039943 0.701065 6 7 0 1.542119 -1.029965 0.243577 7 7 0 -1.792118 2.733231 -0.416278 8 7 0 -3.458208 3.759785 0.705547 9 7 0 8.625545 0.996943 -1.659505 10 6 0 -1.554068 -0.222822 -0.148138 11 6 0 -0.890932 -1.577602 0.259577 12 6 0 -1.412770 0.801645 1.002538 13 6 0 -3.035294 -0.462271 -0.472183 14 6 0 -0.803681 -2.531186 -0.935095 15 6 0 0.471258 -1.400480 0.875065 16 6 0 -3.968250 -0.876546 0.479092 17 6 0 -3.517110 -0.278009 -1.770393 18 6 0 2.642943 -0.980761 1.068928 19 6 0 -5.306170 -1.098206 0.197451 20 6 0 -4.851306 -0.488160 -2.104653 21 6 0 -3.097151 2.664152 1.352008 22 6 0 2.394494 -1.330940 2.373641 23 6 0 -5.726271 -0.895033 -1.109093 24 6 0 3.935807 -0.567073 0.504063 25 6 0 -2.635867 3.752550 -0.368677 26 6 0 5.120709 -0.612701 1.253610 27 6 0 3.993202 -0.111786 -0.821309 28 6 0 6.326438 -0.211326 0.702657 29 6 0 5.194627 0.291265 -1.382641 30 6 0 6.371507 0.245288 -0.622811 31 6 0 7.614134 0.659688 -1.195132 32 1 0 -1.539165 -2.019386 1.023187 33 1 0 -0.350891 1.020557 1.141939 34 1 0 -1.825751 0.413259 1.933571 35 1 0 -0.142106 -2.116915 -1.697049 36 1 0 -1.792068 -2.691350 -1.373488 37 1 0 -0.407285 -3.498338 -0.614847 38 1 0 -1.043319 1.214382 -1.337368 39 1 0 -2.808355 0.031751 -2.530125 40 1 0 -5.993343 -1.417642 0.971674 41 1 0 -5.213273 -0.341962 -3.116041 42 1 0 -3.514952 2.294106 2.278051 43 1 0 3.077214 -1.367791 3.210363 44 1 0 -2.648530 4.514074 -1.136227 45 1 0 5.108009 -0.972527 2.277375 46 1 0 3.076947 -0.079011 -1.400289 47 1 0 7.237936 -0.251469 1.289554 48 1 0 5.229521 0.643770 -2.408128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741264 4.679047 0.000000 4 O 4.623866 4.273435 6.295122 0.000000 5 N 5.083524 3.605888 6.202109 2.935192 0.000000 6 N 2.562773 5.329268 8.715381 3.126956 4.786339 7 N 5.943728 4.734908 6.555643 2.780958 1.350842 8 N 7.164147 4.954514 6.384326 4.786939 2.190602 9 N 9.356668 12.831985 15.783016 9.531734 11.033042 10 C 3.868393 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106754 6.364775 2.391283 3.840160 12 C 3.680459 2.958960 6.389107 2.405963 1.448624 13 C 5.015973 2.373148 4.138111 2.419064 2.917139 14 C 3.915311 4.121489 6.391101 2.807661 5.025572 15 C 1.752095 4.146317 7.832276 3.027806 4.299475 16 C 5.225329 1.353957 3.590743 3.736922 3.469902 17 C 6.255215 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249374 9.971246 4.400668 5.636400 19 C 6.528652 2.335011 2.344363 4.866963 4.513535 20 C 7.397160 4.111588 2.355019 4.134266 4.671746 21 C 5.965237 3.795987 6.095385 4.204367 1.343442 22 C 1.713746 5.999311 10.143449 5.147142 5.862904 23 C 7.489790 3.592197 1.339141 4.993808 5.003026 24 C 3.981609 7.624610 11.129421 5.190160 6.579020 25 C 7.083930 5.361422 6.620432 4.022214 2.088780 26 C 4.709848 8.715531 12.433827 6.560320 7.713691 27 C 4.973598 8.046747 11.068392 4.897754 6.640183 28 C 6.084225 9.988007 13.536795 7.477765 8.723364 29 C 6.292201 9.408171 12.289123 6.065204 7.786660 30 C 6.770533 10.305653 13.477215 7.270511 8.761507 31 C 8.196129 11.695023 14.736592 8.493719 9.994635 32 H 2.772039 2.352296 6.060890 3.302977 4.110724 33 H 3.292264 3.891147 7.444420 2.589353 2.073134 34 H 3.408378 2.301765 6.355289 3.353323 2.059409 35 H 4.377553 4.973268 6.953525 2.516183 5.183565 36 H 4.786386 3.942315 5.459466 3.088773 5.175385 37 H 3.819870 4.631927 7.073283 3.839014 5.939216 38 H 5.213666 4.605512 6.405972 0.977034 2.440563 39 H 6.462995 4.493011 4.499415 2.319492 3.869519 40 H 6.929779 2.571504 2.608266 5.839984 5.212979 41 H 8.352814 5.195446 2.597134 4.754751 5.470592 42 H 5.868726 3.415422 6.113234 4.877754 2.132966 43 H 2.449010 6.808230 11.101780 6.192161 6.687864 44 H 8.019485 6.365046 7.119598 4.617957 3.129902 45 H 4.442809 8.692039 12.671437 7.061759 7.970926 46 H 4.898034 7.424196 10.143892 3.962514 5.976720 47 H 6.786612 10.847475 14.530951 8.518967 9.634342 48 H 7.114955 9.884702 12.409021 6.215313 8.084500 6 7 8 9 10 6 N 0.000000 7 N 5.070916 0.000000 8 N 6.939625 2.255696 0.000000 9 N 7.609534 10.634285 12.619186 0.000000 10 C 3.223554 2.977720 4.496186 10.363233 0.000000 11 C 2.493973 4.455580 5.939486 10.043630 1.562500 12 C 3.558397 2.426513 3.608685 10.387126 1.547112 13 C 4.667687 3.429263 4.403596 11.811614 1.535048 14 C 3.024188 5.381474 7.022431 10.093700 2.551651 15 C 1.297229 4.886513 6.488280 8.869277 2.556515 16 C 5.517534 4.309028 4.669796 12.910742 2.578574 17 C 5.497028 3.725156 4.736827 12.209910 2.547212 18 C 1.376750 5.972382 7.734913 6.866381 4.435158 19 C 6.848784 5.234991 5.222376 14.210230 3.868332 20 C 6.832542 4.752536 5.280435 13.565737 3.843193 21 C 6.033071 2.198800 1.322378 12.217627 3.600856 22 C 2.313937 6.467523 7.934238 7.778902 4.814399 23 C 7.394418 5.396466 5.486745 14.486447 4.333887 24 C 2.451910 6.674441 8.569350 5.396371 5.539188 25 C 6.379881 1.324081 1.352869 11.665291 4.125835 26 C 3.741734 7.859450 9.644523 4.833329 6.831512 27 C 2.825746 6.459729 8.534862 4.836368 5.589069 28 C 4.875513 8.708236 10.559783 3.510786 7.926308 29 C 4.210825 7.464025 9.553152 3.513664 6.879911 30 C 5.069505 8.536820 10.523285 2.592375 7.953564 31 C 6.464841 9.663527 11.654181 1.162900 9.269895 32 H 3.328823 4.972265 6.097741 10.936929 2.144730 33 H 2.931754 2.727348 4.165240 9.403460 2.158223 34 H 4.035037 3.302301 3.920739 11.067090 2.193610 35 H 2.790002 5.280798 7.162724 9.304259 2.824952 36 H 4.061023 5.508387 6.979653 11.054953 2.766181 37 H 3.260358 6.386677 7.983228 10.143515 3.501704 38 H 3.771070 1.927695 4.060082 9.676672 1.934087 39 H 5.267569 3.577580 4.978969 11.507548 2.704053 40 H 7.580476 6.066832 5.770917 15.048762 4.731673 41 H 7.575996 5.333839 5.874447 13.979523 4.713006 42 H 6.384551 3.228064 2.150396 12.828821 4.008289 43 H 3.357448 7.326752 8.676282 7.751875 5.834317 44 H 7.085320 2.103133 2.148642 11.821540 4.961084 45 H 4.105509 8.282522 9.911886 5.634794 7.129407 46 H 2.441783 5.708307 7.866330 5.657898 4.799465 47 H 5.843155 9.662307 11.438475 3.490121 8.908823 48 H 4.840440 7.591885 9.740696 3.495447 7.202473 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078115 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163788 3.101741 1.395333 3.840866 4.487821 17 C 3.564622 3.644591 1.396942 3.624531 4.915839 18 C 3.674173 4.430598 5.906458 4.277750 2.220352 19 C 4.441622 4.406377 2.451469 4.858857 5.824878 20 C 4.739307 4.810589 2.442033 4.682423 6.167718 21 C 4.904415 2.535390 3.620224 6.122286 5.429757 22 C 3.914605 4.574178 6.191600 4.755697 2.439139 23 C 5.071455 5.093524 2.798980 5.190294 6.527000 24 C 4.937444 5.543388 7.039907 5.328383 3.582639 25 C 5.643582 3.476210 4.234970 6.569861 6.144498 26 C 6.169194 6.689526 8.337948 6.600713 4.730886 27 C 5.212648 5.778002 7.045884 5.373689 4.116127 28 C 7.358903 7.810978 9.438498 7.674801 5.977201 29 C 6.574464 7.043243 8.314347 6.644263 5.501768 30 C 7.539533 7.971591 9.434577 7.699978 6.305959 31 C 8.913910 9.291657 10.732743 9.006048 7.716908 32 H 1.094751 2.823937 2.626622 2.153542 2.108741 33 H 2.796540 1.093135 3.465572 4.139320 2.570714 34 H 2.763995 1.090055 2.831466 4.235992 3.112288 35 H 2.163328 4.173770 3.550871 1.090814 2.739575 36 H 2.172414 4.241507 2.706798 1.093046 3.441654 37 H 2.165124 4.702849 4.018021 1.093194 2.718949 38 H 3.220036 2.404580 2.743661 3.774722 3.745172 39 H 3.748194 3.875577 2.128540 3.623738 4.939885 40 H 5.154344 5.089974 3.427464 5.639888 6.465346 41 H 5.621764 5.719646 3.427543 5.384582 7.025901 42 H 5.094098 2.876376 3.923196 6.399901 5.613217 43 H 4.949479 5.453522 7.193321 5.796521 3.499384 44 H 6.491990 4.459096 5.035330 7.285575 6.982859 45 H 6.358060 6.877024 8.610100 6.906335 4.863031 46 H 4.554667 5.167852 6.194172 4.613984 3.703124 47 H 8.300481 8.719298 10.425326 8.649496 6.876042 48 H 7.036412 7.468440 8.560279 6.974934 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638271 6.819228 0.000000 19 C 1.385093 2.783140 7.997604 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749312 4.310692 6.805455 4.513104 4.996263 22 C 6.654345 7.295804 1.373546 8.005635 8.559615 23 C 2.369243 2.387137 8.648403 1.387380 1.386452 24 C 7.910153 7.797608 1.470274 9.262302 9.166514 25 C 4.891062 4.357385 7.234417 5.566045 5.089736 26 C 9.125715 9.157976 2.511752 10.491472 10.523047 27 C 8.103124 7.571868 2.480184 9.406870 8.945052 28 C 10.318580 10.149673 3.780782 11.677300 11.528208 29 C 9.422747 8.738924 3.760231 10.709531 10.101959 30 C 10.458646 9.968728 4.274034 11.783291 11.343956 31 C 11.803163 11.185473 5.703488 13.113494 12.551174 32 H 2.739084 3.840410 4.309393 3.964938 4.806071 33 H 4.138074 4.493651 3.601895 5.471381 5.750681 34 H 2.892993 4.130120 4.760266 4.172763 5.125797 35 H 4.573126 3.844166 4.086316 5.594144 4.999555 36 H 3.385459 2.992912 5.344234 4.165917 3.840258 37 H 4.555323 4.623508 4.298510 5.515391 5.570459 38 H 4.028242 2.921367 4.919090 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647876 1.083359 3.410568 41 H 3.841984 2.166063 8.924246 3.399966 1.084112 42 H 3.673522 4.796423 7.078588 4.364073 5.360498 43 H 7.572300 8.335506 2.219037 8.912431 9.585644 44 H 5.780112 4.911278 7.940757 6.351333 5.550893 45 H 9.253190 9.552982 2.745353 10.620593 10.891499 46 H 7.335049 6.607433 2.664310 8.594660 7.969989 47 H 11.252830 11.181906 4.657736 12.619994 12.558919 48 H 9.759426 8.818160 4.628111 10.992011 10.148716 21 22 23 24 25 21 C 0.000000 22 C 6.867508 0.000000 23 C 5.063309 8.846823 0.000000 24 C 7.786034 2.540563 9.801305 0.000000 25 C 2.087619 7.659420 5.630173 7.912505 0.000000 26 C 8.847637 3.033576 11.104910 1.402817 9.047193 27 C 7.918475 3.774906 9.755226 1.402566 7.686516 28 C 9.873908 4.416549 12.207279 2.425100 9.858143 29 C 9.047789 4.958019 10.988546 2.425083 8.621210 30 C 9.970271 5.223012 12.161128 2.803999 9.669450 31 C 11.190953 6.628980 13.430970 4.233473 10.738312 32 H 4.946815 4.215609 4.831422 5.688059 6.037822 33 H 3.207410 3.818870 6.134439 4.615543 3.868704 34 H 2.649753 4.587631 5.116980 6.016652 4.136121 35 H 6.394345 4.860311 5.746440 4.886336 6.514142 36 H 6.149226 5.780916 4.332968 6.391111 6.576131 37 H 7.005726 4.634506 5.942481 5.357865 7.589636 38 H 3.681413 5.662933 5.141185 5.599656 3.149106 39 H 4.699351 7.278288 3.375277 7.419475 4.306502 40 H 5.019325 8.504636 2.161953 9.976480 6.308730 41 H 5.786032 9.433600 2.144037 9.841824 5.563818 42 H 1.081225 6.933372 5.151047 8.176013 3.147224 43 H 7.604790 1.080540 9.817461 2.949981 8.465620 44 H 3.132855 8.480298 6.223477 8.477152 1.081300 45 H 9.022549 2.738776 11.351466 2.164044 9.449633 46 H 7.295174 4.034305 8.845752 2.145321 6.955669 47 H 10.738658 5.079315 13.199937 3.408909 10.783038 48 H 9.357031 5.899337 11.139334 3.408915 8.699897 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810710 6.135812 8.077099 7.514724 8.391471 33 H 5.711252 4.899764 6.804206 6.136623 6.993284 34 H 7.054662 6.459509 8.268219 7.765170 8.588268 35 H 6.218221 4.678487 7.157648 5.863353 7.011501 36 H 7.681725 6.358333 8.739052 7.596709 8.708118 37 H 6.509742 5.556586 7.608106 6.806763 7.743825 38 H 6.931568 5.233697 7.778667 6.306042 7.511949 39 H 8.809200 7.014401 9.693008 8.088992 9.378342 40 H 11.146729 10.229913 12.381622 11.560010 12.577648 41 H 11.223116 9.490941 12.155840 10.570243 11.864577 42 H 9.169168 8.471524 10.276770 9.657578 10.504986 43 H 2.928296 4.320991 4.264206 5.322743 5.305433 44 H 9.610214 8.100022 10.308295 8.911114 9.992357 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308655 3.266092 0.000000 34 H 9.947911 2.613177 1.780647 0.000000 35 H 8.253527 3.059570 4.236411 4.734749 0.000000 36 H 9.986886 2.501908 4.709843 4.536118 1.776806 37 H 9.053677 2.480243 4.848700 4.879249 1.774771 38 H 8.676370 4.034271 2.581470 3.457317 3.469740 39 H 10.526385 4.294651 4.527794 4.586463 3.524154 40 H 13.934625 4.494936 6.149071 4.652555 6.469006 41 H 13.009057 5.783254 6.605272 6.127336 5.557043 42 H 11.772462 4.907610 3.594991 2.551401 6.828954 43 H 6.640986 5.149686 4.662026 5.370420 5.916748 44 H 10.962756 6.969925 4.761706 5.188189 7.111027 45 H 4.582913 6.844986 5.921249 7.079240 6.683516 46 H 4.601503 5.562983 4.407045 5.949235 3.821443 47 H 2.673088 8.957343 7.696112 9.110821 8.177085 48 H 2.675443 8.042477 6.624647 8.287361 6.081233 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977018 4.810022 0.000000 39 H 3.128246 4.679205 2.436522 0.000000 40 H 4.977231 6.168500 6.063165 4.950504 0.000000 41 H 4.501195 6.270264 4.793162 2.503316 4.298257 42 H 6.415359 7.181842 4.510657 5.360605 4.650388 43 H 6.817140 5.595819 6.657947 8.339774 9.342870 44 H 7.260024 8.336292 3.674932 4.696777 7.128553 45 H 7.993386 6.720353 7.462424 9.316085 11.186733 46 H 5.525608 4.944552 4.318960 5.993795 9.470391 47 H 9.725523 8.521638 8.810711 10.751657 13.286375 48 H 7.841952 7.221253 6.389103 8.062065 11.900637 41 42 43 44 45 41 H 0.000000 42 H 6.239341 0.000000 43 H 10.478926 7.598378 0.000000 44 H 5.837693 4.163680 9.288343 0.000000 45 H 11.662565 9.220973 2.269544 10.095512 0.000000 46 H 8.469988 7.912964 4.787386 7.344879 4.295206 47 H 13.207955 11.094218 4.716704 11.239975 2.456075 48 H 10.513075 10.057320 6.343993 8.869085 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740794 0.0627392 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0378685131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3456 3161. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2318 1694. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000171 -0.000000909 -0.000000682 2 9 0.000000107 -0.000000821 -0.000000277 3 9 0.000000014 0.000000170 -0.000000153 4 8 -0.000000064 0.000000462 0.000000105 5 7 -0.000000129 -0.000000355 0.000000817 6 7 0.000000119 0.000000010 -0.000000443 7 7 -0.000000169 0.000000044 0.000001090 8 7 -0.000000225 -0.000000337 0.000001551 9 7 -0.000000059 0.000001057 0.000000136 10 6 0.000000027 -0.000000031 0.000000056 11 6 0.000000050 -0.000000096 -0.000000526 12 6 -0.000000019 -0.000000399 0.000000373 13 6 -0.000000011 0.000000022 -0.000000097 14 6 0.000000115 0.000000284 -0.000000901 15 6 0.000000027 -0.000000354 -0.000000417 16 6 0.000000025 -0.000000410 -0.000000123 17 6 -0.000000039 0.000000467 0.000000045 18 6 0.000000051 -0.000000268 -0.000000352 19 6 0.000000071 -0.000000335 -0.000000205 20 6 -0.000000072 0.000000517 0.000000018 21 6 -0.000000004 -0.000000757 0.000001136 22 6 0.000000158 -0.000000774 -0.000000493 23 6 0.000000023 0.000000128 -0.000000181 24 6 0.000000057 0.000000017 -0.000000293 25 6 -0.000000141 -0.000000074 0.000001462 26 6 0.000000100 -0.000000214 -0.000000342 27 6 -0.000000012 0.000000510 -0.000000124 28 6 0.000000037 0.000000085 -0.000000279 29 6 0.000000040 0.000000769 0.000000040 30 6 0.000000009 0.000000573 -0.000000092 31 6 -0.000000261 0.000000753 0.000000147 32 1 0.000000118 -0.000000466 -0.000000656 33 1 -0.000000054 -0.000000454 0.000000422 34 1 0.000000039 -0.000000820 0.000000229 35 1 0.000000050 0.000000618 -0.000000729 36 1 0.000000089 0.000000416 -0.000000900 37 1 0.000000153 0.000000196 -0.000001229 38 1 -0.000000078 0.000000421 0.000000518 39 1 -0.000000072 0.000000782 0.000000137 40 1 0.000000088 -0.000000662 -0.000000323 41 1 -0.000000080 0.000000882 0.000000066 42 1 -0.000000078 -0.000001011 0.000001003 43 1 0.000000138 -0.000001025 -0.000000590 44 1 -0.000000264 0.000000293 0.000001761 45 1 0.000000100 -0.000000590 -0.000000484 46 1 -0.000000054 0.000000660 -0.000000082 47 1 0.000000020 -0.000000111 -0.000000286 48 1 -0.000000113 0.000001140 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001761 RMS 0.000000494 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 0.000000025 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 18 107 DE= 6.91D-11 DEPred=-1.18D-12 R=-5.87D+01 Trust test=-5.87D+01 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00112 0.00244 0.00307 0.00365 0.00534 Eigenvalues --- 0.00571 0.00955 0.01286 0.01480 0.01536 Eigenvalues --- 0.01804 0.01935 0.02004 0.02054 0.02064 Eigenvalues --- 0.02126 0.02135 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02201 0.02205 0.02231 0.02244 Eigenvalues --- 0.02257 0.02266 0.02282 0.02294 0.02458 Eigenvalues --- 0.02506 0.02595 0.02871 0.03144 0.03889 Eigenvalues --- 0.04861 0.04926 0.05479 0.05608 0.05657 Eigenvalues --- 0.05713 0.05829 0.06292 0.06411 0.06523 Eigenvalues --- 0.06923 0.08228 0.08303 0.09305 0.12424 Eigenvalues --- 0.14322 0.14894 0.15408 0.15960 0.15990 Eigenvalues --- 0.15996 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16055 0.16063 0.16194 0.16747 0.17691 Eigenvalues --- 0.17916 0.18693 0.20002 0.22003 0.22229 Eigenvalues --- 0.22695 0.23064 0.23265 0.24022 0.24155 Eigenvalues --- 0.24540 0.24648 0.24777 0.24973 0.25049 Eigenvalues --- 0.25161 0.25805 0.25833 0.26538 0.27198 Eigenvalues --- 0.27406 0.28379 0.29225 0.29971 0.30998 Eigenvalues --- 0.32414 0.32957 0.34096 0.34440 0.34489 Eigenvalues --- 0.34507 0.34597 0.34814 0.34914 0.35226 Eigenvalues --- 0.35398 0.35410 0.35478 0.35524 0.35562 Eigenvalues --- 0.35613 0.35704 0.35953 0.36015 0.36058 Eigenvalues --- 0.36576 0.41359 0.42047 0.42342 0.42501 Eigenvalues --- 0.43057 0.44559 0.44969 0.45544 0.46415 Eigenvalues --- 0.46610 0.46732 0.47364 0.47597 0.47666 Eigenvalues --- 0.48585 0.49435 0.50042 0.51293 0.52567 Eigenvalues --- 0.53365 0.54267 0.55772 0.57022 0.61115 Eigenvalues --- 0.63331 0.67254 1.26507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-8.95133273D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12323911D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 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-0.00000 -0.00336 D121 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 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 0.000024 0.000004 NO Predicted change in Energy=-3.851846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735727 2.573459 2 9 0 -3.567711 -1.080796 1.756225 3 9 0 -7.015171 -1.102647 -1.407319 4 8 0 -0.869543 0.254826 -1.276637 5 7 0 -2.101404 2.039941 0.701047 6 7 0 1.542114 -1.029972 0.243577 7 7 0 -1.792099 2.733218 -0.416303 8 7 0 -3.458167 3.759799 0.705531 9 7 0 8.625529 0.996996 -1.659483 10 6 0 -1.554068 -0.222834 -0.148146 11 6 0 -0.890937 -1.577614 0.259574 12 6 0 -1.412758 0.801639 1.002523 13 6 0 -3.035297 -0.462276 -0.472182 14 6 0 -0.803689 -2.531203 -0.935095 15 6 0 0.471254 -1.400496 0.875062 16 6 0 -3.968250 -0.876541 0.479100 17 6 0 -3.517119 -0.278017 -1.770390 18 6 0 2.642938 -0.980773 1.068928 19 6 0 -5.306172 -1.098195 0.197467 20 6 0 -4.851317 -0.488163 -2.104643 21 6 0 -3.097117 2.664166 1.351995 22 6 0 2.394491 -1.330964 2.373638 23 6 0 -5.726279 -0.895025 -1.109076 24 6 0 3.935800 -0.567073 0.504066 25 6 0 -2.635836 3.752548 -0.368701 26 6 0 5.120704 -0.612717 1.253608 27 6 0 3.993190 -0.111757 -0.821296 28 6 0 6.326431 -0.211329 0.702660 29 6 0 5.194613 0.291307 -1.382624 30 6 0 6.371495 0.245315 -0.622799 31 6 0 7.614119 0.659729 -1.195114 32 1 0 -1.539171 -2.019394 1.023185 33 1 0 -0.350877 1.020544 1.141921 34 1 0 -1.825739 0.413260 1.933560 35 1 0 -0.142110 -2.116939 -1.697049 36 1 0 -1.792076 -2.691362 -1.373489 37 1 0 -0.407300 -3.498357 -0.614841 38 1 0 -1.043314 1.214362 -1.337386 39 1 0 -2.808365 0.031734 -2.530128 40 1 0 -5.993344 -1.417622 0.971695 41 1 0 -5.213289 -0.341968 -3.116029 42 1 0 -3.514915 2.294130 2.278043 43 1 0 3.077211 -1.367820 3.210358 44 1 0 -2.648496 4.514067 -1.136255 45 1 0 5.108008 -0.972566 2.277365 46 1 0 3.076933 -0.078971 -1.400272 47 1 0 7.237932 -0.251483 1.289553 48 1 0 5.229502 0.643835 -2.408103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741261 4.679046 0.000000 4 O 4.623876 4.273435 6.295122 0.000000 5 N 5.083536 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329259 8.715381 3.126954 4.786320 7 N 5.943742 4.734911 6.555644 2.780956 1.350842 8 N 7.164158 4.954525 6.384341 4.786941 2.190602 9 N 9.356668 12.831967 15.783016 9.531725 11.032993 10 C 3.868400 2.901291 5.673028 1.403647 2.478074 11 C 2.836042 3.106753 6.364776 2.391284 3.840160 12 C 3.680471 2.958961 6.389106 2.405964 1.448624 13 C 5.015975 2.373148 4.138110 2.419064 2.917140 14 C 3.915304 4.121492 6.391109 2.807658 5.025572 15 C 1.752094 4.146311 7.832276 3.027811 4.299471 16 C 5.225327 1.353957 3.590743 3.736922 3.469905 17 C 6.255218 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249363 9.971245 4.400671 5.636385 19 C 6.528648 2.335011 2.344363 4.866963 4.513538 20 C 7.397161 4.111588 2.355019 4.134265 4.671747 21 C 5.965248 3.795998 6.095396 4.204369 1.343442 22 C 1.713746 5.999303 10.143446 5.147150 5.862903 23 C 7.489788 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624597 11.129421 5.190158 6.578993 25 C 7.083943 5.361429 6.620441 4.022214 2.088780 26 C 4.709848 8.715520 12.433827 6.560323 7.713674 27 C 4.973597 8.046730 11.068392 4.897743 6.640136 28 C 6.084224 9.987994 13.536795 7.477764 8.723338 29 C 6.292200 9.408154 12.289123 6.065191 7.786608 30 C 6.770532 10.305636 13.477215 7.270504 8.761465 31 C 8.196128 11.695006 14.736592 8.493710 9.994589 32 H 2.772038 2.352294 6.060887 3.302977 4.110727 33 H 3.292278 3.891146 7.444420 2.589355 2.073134 34 H 3.408389 2.301764 6.355285 3.353323 2.059409 35 H 4.377545 4.973272 6.953539 2.516182 5.183565 36 H 4.786380 3.942324 5.459477 3.088765 5.175385 37 H 3.819858 4.631928 7.073289 3.839013 5.939216 38 H 5.213678 4.605514 6.405974 0.977035 2.440562 39 H 6.462999 4.493011 4.499416 2.319491 3.869519 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754751 5.470592 42 H 5.868736 3.415436 6.113247 4.877757 2.132966 43 H 2.449011 6.808221 11.101777 6.192171 6.687865 44 H 8.019499 6.365052 7.119607 4.617956 3.129902 45 H 4.442810 8.692031 12.671437 7.061766 7.970923 46 H 4.898033 7.424178 10.143891 3.962496 5.976663 47 H 6.786612 10.847463 14.530951 8.518969 9.634322 48 H 7.114954 9.884682 12.409021 6.215295 8.084437 6 7 8 9 10 6 N 0.000000 7 N 5.070899 0.000000 8 N 6.939605 2.255696 0.000000 9 N 7.609534 10.634234 12.619116 0.000000 10 C 3.223547 2.977719 4.496190 10.363219 0.000000 11 C 2.493974 4.455578 5.939489 10.043631 1.562500 12 C 3.558380 2.426513 3.608685 10.387091 1.547111 13 C 4.667685 3.429263 4.403606 11.811605 1.535048 14 C 3.024195 5.381471 7.022436 10.093715 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556516 16 C 5.517529 4.309030 4.669808 12.910730 2.578575 17 C 5.497029 3.725156 4.736837 12.209908 2.547212 18 C 1.376749 5.972369 7.734893 6.866381 4.435155 19 C 6.848781 5.234993 5.222390 14.210221 3.868332 20 C 6.832544 4.752536 5.280447 13.565738 3.843193 21 C 6.033052 2.198800 1.322379 12.217565 3.600860 22 C 2.313937 6.467525 7.934233 7.778901 4.814401 23 C 7.394418 5.396467 5.486759 14.486445 4.333887 24 C 2.451910 6.674416 8.569315 5.396371 5.539181 25 C 6.379862 1.324081 1.352869 11.665227 4.125837 26 C 3.741734 7.859436 9.644497 4.833329 6.831508 27 C 2.825747 6.459680 8.534803 4.836368 5.589055 28 C 4.875512 8.708212 10.559745 3.510786 7.926302 29 C 4.210825 7.463970 9.553084 3.513664 6.879896 30 C 5.069505 8.536777 10.523227 2.592375 7.953553 31 C 6.464841 9.663480 11.654115 1.162900 9.269882 32 H 3.328823 4.972265 6.097747 10.936931 2.144730 33 H 2.931732 2.727349 4.165238 9.403419 2.158223 34 H 4.035021 3.302301 3.920739 11.067055 2.193609 35 H 2.790006 5.280795 7.162728 9.304273 2.824953 36 H 4.061027 5.508383 6.979661 11.054966 2.766179 37 H 3.260371 6.386675 7.983233 10.143543 3.501704 38 H 3.771062 1.927692 4.060083 9.676648 1.934087 39 H 5.267572 3.577578 4.978976 11.507549 2.704053 40 H 7.580472 6.066834 5.770932 15.048751 4.731674 41 H 7.576000 5.333838 5.874459 13.979529 4.713006 42 H 6.384532 3.228064 2.150396 12.828759 4.008294 43 H 3.357448 7.326757 8.676278 7.751873 5.834320 44 H 7.085302 2.103133 2.148642 11.821472 4.961085 45 H 4.105508 8.282522 9.911877 5.634794 7.129408 46 H 2.441784 5.708246 7.866263 5.657898 4.799446 47 H 5.843154 9.662290 11.438444 3.490120 8.908819 48 H 4.840441 7.591816 9.740613 3.495447 7.202454 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078119 0.000000 15 C 1.505245 2.900888 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395334 3.840872 4.487818 17 C 3.564623 3.644591 1.396942 3.624536 4.915841 18 C 3.674173 4.430584 5.906455 4.277754 2.220352 19 C 4.441622 4.406377 2.451469 4.858864 5.824876 20 C 4.739308 4.810588 2.442033 4.682430 6.167719 21 C 4.904418 2.535390 3.620233 6.122291 5.429753 22 C 3.914605 4.574177 6.191600 4.755695 2.439139 23 C 5.071456 5.093524 2.798980 5.190302 6.527000 24 C 4.937444 5.543366 7.039903 5.328391 3.582639 25 C 5.643583 3.476210 4.234976 6.569862 6.144495 26 C 6.169194 6.689513 8.337946 6.600715 4.730885 27 C 5.212649 5.777966 7.045876 5.373706 4.116128 28 C 7.358903 7.810959 9.438494 7.674807 5.977201 29 C 6.574465 7.043204 8.314337 6.644281 5.501768 30 C 7.539534 7.971560 9.434570 7.699990 6.305959 31 C 8.913910 9.291624 10.732734 9.006062 7.716908 32 H 1.094751 2.823940 2.626620 2.153542 2.108741 33 H 2.796538 1.093134 3.465573 4.139316 2.570709 34 H 2.763994 1.090055 2.831464 4.235992 3.112283 35 H 2.163327 4.173768 3.550878 1.090814 2.739573 36 H 2.172414 4.241507 2.706802 1.093046 3.441654 37 H 2.165124 4.702848 4.018023 1.093194 2.718951 38 H 3.220035 2.404580 2.743663 3.774720 3.745173 39 H 3.748195 3.875577 2.128540 3.623741 4.939889 40 H 5.154345 5.089974 3.427464 5.639896 6.465343 41 H 5.621766 5.719646 3.427543 5.384589 7.025904 42 H 5.094103 2.876377 3.923206 6.399909 5.613213 43 H 4.949479 5.453523 7.193321 5.796519 3.499384 44 H 6.491989 4.459096 5.035334 7.285575 6.982857 45 H 6.358058 6.877022 8.610100 6.906331 4.863030 46 H 4.554669 5.167807 6.194160 4.614007 3.703125 47 H 8.300481 8.719283 10.425323 8.649500 6.876042 48 H 7.036413 7.468394 8.560267 6.974957 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638265 6.819229 0.000000 19 C 1.385093 2.783140 7.997599 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749323 4.310700 6.805435 4.513116 4.996272 22 C 6.654340 7.295806 1.373546 8.005630 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910145 7.797608 1.470274 9.262297 9.166516 25 C 4.891069 4.357391 7.234401 5.566053 5.089743 26 C 9.125708 9.157979 2.511752 10.491467 10.523050 27 C 8.103113 7.571866 2.480184 9.406863 8.945052 28 C 10.318573 10.149674 3.780782 11.677294 11.528210 29 C 9.422735 8.738922 3.760231 10.709523 10.101960 30 C 10.458636 9.968727 4.274034 11.783283 11.343957 31 C 11.803152 11.185471 5.703488 13.113486 12.551175 32 H 2.739081 3.840407 4.309393 3.964935 4.806067 33 H 4.138073 4.493651 3.601878 5.471380 5.750681 34 H 2.892990 4.130118 4.760252 4.172760 5.125794 35 H 4.573134 3.844176 4.086318 5.594155 4.999568 36 H 3.385468 2.992914 5.344237 4.165928 3.840265 37 H 4.555326 4.623511 4.298518 5.515394 5.570464 38 H 4.028243 2.921369 4.919087 5.086811 4.241245 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647870 1.083359 3.410568 41 H 3.841985 2.166063 8.924250 3.399966 1.084112 42 H 3.673535 4.796432 7.078567 4.364088 5.360509 43 H 7.572295 8.335509 2.219037 8.912425 9.585645 44 H 5.780119 4.911283 7.940741 6.351341 5.550900 45 H 9.253186 9.552986 2.745352 10.620589 10.891501 46 H 7.335036 6.607429 2.664309 8.594652 7.969989 47 H 11.252824 11.181908 4.657736 12.619989 12.558922 48 H 9.759413 8.818156 4.628111 10.992002 10.148716 21 22 23 24 25 21 C 0.000000 22 C 6.867502 0.000000 23 C 5.063319 8.846821 0.000000 24 C 7.786001 2.540563 9.801303 0.000000 25 C 2.087619 7.659419 5.630181 7.912474 0.000000 26 C 8.847612 3.033577 11.104910 1.402817 9.047173 27 C 7.918422 3.774905 9.755224 1.402566 7.686461 28 C 9.873873 4.416549 12.207278 2.425100 9.858111 29 C 9.047728 4.958018 10.988543 2.425083 8.621146 30 C 9.970219 5.223012 12.161126 2.803999 9.669398 31 C 11.190895 6.628980 13.430967 4.233473 10.738252 32 H 4.946822 4.215609 4.831419 5.688060 6.037825 33 H 3.207407 3.818869 6.134439 4.615516 3.868703 34 H 2.649754 4.587628 5.116977 6.016630 4.136122 35 H 6.394349 4.860307 5.746453 4.886342 6.514143 36 H 6.149234 5.780915 4.332977 6.391117 6.576132 37 H 7.005730 4.634504 5.942486 5.357881 7.589636 38 H 3.681414 5.662939 5.141186 5.599646 3.149106 39 H 4.699357 7.278294 3.375277 7.419478 4.306506 40 H 5.019338 8.504629 2.161953 9.976472 6.308739 41 H 5.786040 9.433603 2.144037 9.841829 5.563824 42 H 1.081225 6.933364 5.151060 8.175979 3.147224 43 H 7.604785 1.080540 9.817458 2.949981 8.465621 44 H 3.132855 8.480298 6.223485 8.477122 1.081300 45 H 9.022540 2.738776 11.351466 2.164044 9.449629 46 H 7.295113 4.034304 8.845749 2.145321 6.955602 47 H 10.738629 5.079315 13.199936 3.408909 10.783012 48 H 9.356959 5.899336 11.139331 3.408914 8.699817 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810711 6.135813 8.077099 7.514726 8.391473 33 H 5.711236 4.899718 6.804183 6.136576 6.993247 34 H 7.054647 6.459474 8.268198 7.765133 8.588238 35 H 6.218221 4.678504 7.157651 5.863371 7.011513 36 H 7.681727 6.358347 8.739057 7.596724 8.708129 37 H 6.509750 5.556616 7.608120 6.806795 7.743849 38 H 6.931564 5.233671 7.778658 6.306013 7.511929 39 H 8.809206 7.014402 9.693012 8.088992 9.378344 40 H 11.146722 10.229905 12.381614 11.560001 12.577639 41 H 11.223121 9.490945 12.155846 10.570248 11.864583 42 H 9.169142 8.471472 10.276734 9.657518 10.504934 43 H 2.928296 4.320989 4.264206 5.322741 5.305432 44 H 9.610194 8.099965 10.308263 8.911047 9.992303 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308615 3.266093 0.000000 34 H 9.947878 2.613180 1.780647 0.000000 35 H 8.253540 3.059570 4.236405 4.734747 0.000000 36 H 9.986899 2.501909 4.709840 4.536120 1.776806 37 H 9.053704 2.480241 4.848697 4.879249 1.774771 38 H 8.676348 4.034271 2.581471 3.457316 3.469739 39 H 10.526386 4.294649 4.527795 4.586460 3.524163 40 H 13.934615 4.494934 6.149070 4.652552 6.469016 41 H 13.009063 5.783251 6.605272 6.127333 5.557057 42 H 11.772404 4.907618 3.594988 2.551403 6.828960 43 H 6.640985 5.149686 4.662028 5.370418 5.916743 44 H 10.962694 6.969927 4.761705 5.188189 7.111026 45 H 4.582913 6.844985 5.921246 7.079235 6.683509 46 H 4.601503 5.562985 4.406989 5.949195 3.821469 47 H 2.673087 8.957343 7.696094 9.110805 8.177086 48 H 2.675442 8.042479 6.624592 8.287318 6.081257 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977013 4.810021 0.000000 39 H 3.128244 4.679206 2.436523 0.000000 40 H 4.977243 6.168504 6.063166 4.950504 0.000000 41 H 4.501200 6.270268 4.793164 2.503317 4.298256 42 H 6.415372 7.181849 4.510658 5.360612 4.650404 43 H 6.817138 5.595816 6.657955 8.339780 9.342861 44 H 7.260024 8.336292 3.674931 4.696781 7.128562 45 H 7.993382 6.720350 7.462429 9.316092 11.186727 46 H 5.525627 4.944591 4.318923 5.993793 9.470382 47 H 9.725525 8.521647 8.810706 10.751662 13.286368 48 H 7.841972 7.221293 6.389066 8.062063 11.900627 41 42 43 44 45 41 H 0.000000 42 H 6.239351 0.000000 43 H 10.478929 7.598370 0.000000 44 H 5.837700 4.163681 9.288346 0.000000 45 H 11.662570 9.220961 2.269546 10.095509 0.000000 46 H 8.469992 7.912905 4.787384 7.344810 4.295206 47 H 13.207961 11.094187 4.716704 11.239949 2.456076 48 H 10.513080 10.057251 6.343991 8.869000 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383509361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2861 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3514 3279. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000216 -0.000000899 -0.000000551 2 9 0.000000127 -0.000000861 -0.000000142 3 9 0.000000072 0.000000169 -0.000000174 4 8 -0.000000045 0.000000396 0.000000239 5 7 0.000000047 -0.000000327 0.000000730 6 7 -0.000000009 -0.000000019 -0.000000378 7 7 -0.000000262 0.000000112 0.000001229 8 7 -0.000000226 -0.000000410 0.000001537 9 7 -0.000000127 0.000001021 0.000000165 10 6 -0.000000028 0.000000038 -0.000000073 11 6 0.000000149 -0.000000234 -0.000000582 12 6 -0.000000008 -0.000000460 0.000000392 13 6 0.000000107 -0.000000013 0.000000074 14 6 0.000000051 0.000000362 -0.000000832 15 6 0.000000029 -0.000000272 -0.000000547 16 6 0.000000039 -0.000000329 -0.000000336 17 6 -0.000000088 0.000000482 -0.000000040 18 6 0.000000235 -0.000000267 -0.000000299 19 6 -0.000000032 -0.000000355 -0.000000303 20 6 0.000000001 0.000000542 -0.000000027 21 6 -0.000000186 -0.000000644 0.000001097 22 6 0.000000047 -0.000000744 -0.000000615 23 6 -0.000000046 0.000000081 0.000000004 24 6 -0.000000013 -0.000000008 -0.000000310 25 6 -0.000000064 -0.000000087 0.000001389 26 6 0.000000017 -0.000000190 -0.000000344 27 6 0.000000022 0.000000486 -0.000000102 28 6 0.000000049 0.000000077 -0.000000299 29 6 -0.000000088 0.000000760 -0.000000018 30 6 -0.000000065 0.000000519 -0.000000010 31 6 -0.000000029 0.000000841 0.000000043 32 1 0.000000130 -0.000000466 -0.000000651 33 1 -0.000000021 -0.000000457 0.000000409 34 1 0.000000028 -0.000000783 0.000000261 35 1 0.000000057 0.000000602 -0.000000754 36 1 0.000000088 0.000000398 -0.000000915 37 1 0.000000169 0.000000186 -0.000001256 38 1 -0.000000140 0.000000426 0.000000514 39 1 -0.000000091 0.000000796 0.000000110 40 1 0.000000116 -0.000000657 -0.000000307 41 1 -0.000000063 0.000000882 0.000000060 42 1 -0.000000050 -0.000001044 0.000001018 43 1 0.000000155 -0.000001050 -0.000000553 44 1 -0.000000293 0.000000298 0.000001799 45 1 0.000000124 -0.000000590 -0.000000438 46 1 -0.000000036 0.000000672 -0.000000093 47 1 0.000000042 -0.000000122 -0.000000242 48 1 -0.000000105 0.000001140 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000027 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 18 108 DE= -7.82D-11 DEPred=-3.85D-12 R= 2.03D+01 Trust test= 2.03D+01 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00110 0.00223 0.00307 0.00362 0.00540 Eigenvalues --- 0.00594 0.00957 0.01302 0.01481 0.01534 Eigenvalues --- 0.01803 0.01933 0.02016 0.02054 0.02065 Eigenvalues --- 0.02126 0.02135 0.02160 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02206 0.02231 0.02245 Eigenvalues --- 0.02257 0.02266 0.02284 0.02296 0.02459 Eigenvalues --- 0.02506 0.02594 0.02872 0.03144 0.03892 Eigenvalues --- 0.04881 0.04927 0.05483 0.05611 0.05664 Eigenvalues --- 0.05724 0.05830 0.06306 0.06382 0.06526 Eigenvalues --- 0.06931 0.08149 0.08267 0.09312 0.12466 Eigenvalues --- 0.14420 0.14978 0.15377 0.15969 0.15991 Eigenvalues --- 0.15997 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16054 0.16071 0.16201 0.16767 0.17691 Eigenvalues --- 0.17931 0.18718 0.20020 0.22005 0.22232 Eigenvalues --- 0.22709 0.23042 0.23277 0.24041 0.24138 Eigenvalues --- 0.24528 0.24654 0.24800 0.24972 0.25054 Eigenvalues --- 0.25215 0.25800 0.25833 0.26525 0.27213 Eigenvalues --- 0.27419 0.28380 0.29235 0.29974 0.31055 Eigenvalues --- 0.32429 0.32940 0.34135 0.34454 0.34489 Eigenvalues --- 0.34526 0.34599 0.34834 0.34960 0.35241 Eigenvalues --- 0.35397 0.35411 0.35480 0.35525 0.35571 Eigenvalues --- 0.35615 0.35697 0.35962 0.36019 0.36061 Eigenvalues --- 0.36592 0.41411 0.42094 0.42365 0.42484 Eigenvalues --- 0.43074 0.44439 0.45053 0.45575 0.46416 Eigenvalues --- 0.46626 0.46829 0.47387 0.47601 0.47674 Eigenvalues --- 0.48595 0.49368 0.50057 0.51271 0.52538 Eigenvalues --- 0.53381 0.54250 0.55809 0.57037 0.61207 Eigenvalues --- 0.63450 0.67258 1.26640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.01027606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10432862D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 -0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02875 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10984 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 -0.00000 0.00000 0.00000 0.00000 2.25229 A60 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07318 -0.00000 0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A73 2.07121 0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 -0.00000 0.00000 -0.00001 -0.00001 -2.78681 D6 -0.70751 -0.00000 0.00000 -0.00001 -0.00001 -0.70752 D7 1.41694 -0.00000 0.00000 -0.00001 -0.00001 1.41694 D8 3.10924 -0.00000 0.00000 -0.00001 -0.00001 3.10923 D9 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99324 -0.00000 0.00000 -0.00000 -0.00000 -0.99325 D11 1.09057 -0.00000 0.00000 -0.00000 -0.00000 1.09056 D12 -3.13076 -0.00000 0.00000 -0.00000 -0.00000 -3.13076 D13 2.10734 -0.00000 0.00000 -0.00001 -0.00001 2.10732 D14 -2.09204 -0.00000 0.00000 -0.00002 -0.00002 -2.09206 D15 -0.03018 -0.00000 0.00000 -0.00002 -0.00002 -0.03020 D16 -0.00591 0.00000 0.00000 -0.00000 -0.00000 -0.00591 D17 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D18 -3.10990 0.00000 0.00000 0.00001 0.00001 -3.10989 D19 0.03819 0.00000 0.00000 0.00001 0.00001 0.03820 D20 -0.00641 0.00000 0.00000 0.00000 0.00000 -0.00641 D21 -3.12213 0.00000 0.00000 0.00000 0.00000 -3.12213 D22 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D23 -3.13358 -0.00000 0.00000 -0.00000 -0.00000 -3.13359 D24 0.00469 -0.00000 0.00000 -0.00000 -0.00000 0.00469 D25 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 0.00813 -0.00000 0.00000 0.00000 0.00000 0.00813 D27 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D28 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D30 -0.90413 -0.00000 0.00000 -0.00001 -0.00001 -0.90414 D31 1.26065 -0.00000 0.00000 -0.00001 -0.00001 1.26064 D32 -2.97321 -0.00000 0.00000 -0.00001 -0.00001 -2.97322 D33 -2.97437 -0.00000 0.00000 -0.00001 -0.00001 -2.97438 D34 -0.80959 -0.00000 0.00000 -0.00001 -0.00001 -0.80960 D35 1.23973 -0.00000 0.00000 -0.00001 -0.00001 1.23973 D36 1.19204 -0.00000 0.00000 -0.00001 -0.00001 1.19203 D37 -2.92637 -0.00000 0.00000 -0.00001 -0.00001 -2.92637 D38 -0.87704 -0.00000 0.00000 -0.00001 -0.00001 -0.87705 D39 1.16463 0.00000 0.00000 0.00000 0.00000 1.16464 D40 -0.91979 -0.00000 0.00000 0.00000 0.00000 -0.91978 D41 -3.01955 -0.00000 0.00000 0.00000 0.00000 -3.01954 D42 -3.06798 0.00000 0.00000 0.00000 0.00000 -3.06797 D43 1.13079 0.00000 0.00000 0.00000 0.00000 1.13079 D44 -0.96897 0.00000 0.00000 0.00000 0.00000 -0.96897 D45 -0.96338 0.00000 0.00000 0.00000 0.00000 -0.96338 D46 -3.04780 -0.00000 0.00000 0.00000 0.00000 -3.04780 D47 1.13562 -0.00000 0.00000 0.00000 0.00000 1.13562 D48 -3.08662 -0.00000 0.00000 0.00000 0.00000 -3.08662 D49 0.06278 -0.00000 0.00000 0.00000 0.00000 0.06279 D50 1.13724 0.00000 0.00000 0.00000 0.00000 1.13724 D51 -1.99654 0.00000 0.00000 0.00000 0.00000 -1.99654 D52 -0.97493 -0.00000 0.00000 0.00000 0.00000 -0.97493 D53 2.17448 -0.00000 0.00000 0.00000 0.00000 2.17448 D54 1.12486 0.00000 0.00000 -0.00000 -0.00000 1.12485 D55 -0.97669 0.00000 0.00000 -0.00000 -0.00000 -0.97670 D56 -3.06751 0.00000 0.00000 -0.00001 -0.00001 -3.06751 D57 -1.06891 -0.00000 0.00000 -0.00000 -0.00000 -1.06892 D58 3.11272 -0.00000 0.00000 -0.00000 -0.00000 3.11272 D59 1.02191 -0.00000 0.00000 -0.00000 -0.00000 1.02190 D60 -3.11860 -0.00000 0.00000 -0.00000 -0.00000 -3.11860 D61 1.06304 -0.00000 0.00000 -0.00001 -0.00001 1.06303 D62 -1.02778 -0.00000 0.00000 -0.00001 -0.00001 -1.02778 D63 1.93912 -0.00000 0.00000 -0.00002 -0.00002 1.93910 D64 -1.23011 -0.00000 0.00000 -0.00002 -0.00002 -1.23013 D65 -2.16768 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-0.00000 -0.00000 3.13193 D84 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D85 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13419 -0.00000 0.00000 -0.00001 -0.00001 -3.13419 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D89 -3.03676 -0.00000 0.00000 -0.00003 -0.00003 -3.03679 D90 0.10565 -0.00000 0.00000 -0.00003 -0.00003 0.10562 D91 0.11071 -0.00000 0.00000 -0.00004 -0.00004 0.11067 D92 -3.03006 -0.00000 0.00000 -0.00004 -0.00004 -3.03010 D93 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D95 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D97 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 -0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00001 -0.00001 0.01444 D103 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12797 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13658 D106 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13934 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 -0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 -0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.037573D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735690 2.573465 2 9 0 -3.567717 -1.080809 1.756216 3 9 0 -7.015157 -1.102661 -1.407351 4 8 0 -0.869540 0.254856 -1.276618 5 7 0 -2.101429 2.039942 0.701074 6 7 0 1.542121 -1.029964 0.243575 7 7 0 -1.792124 2.733234 -0.416267 8 7 0 -3.458220 3.759778 0.705559 9 7 0 8.625550 0.996926 -1.659511 10 6 0 -1.554068 -0.222819 -0.148136 11 6 0 -0.890931 -1.577599 0.259574 12 6 0 -1.412772 0.801645 1.002543 13 6 0 -3.035294 -0.462268 -0.472184 14 6 0 -0.803679 -2.531179 -0.935102 15 6 0 0.471259 -1.400478 0.875063 16 6 0 -3.968250 -0.876547 0.479089 17 6 0 -3.517109 -0.278002 -1.770393 18 6 0 2.642944 -0.980759 1.068928 19 6 0 -5.306169 -1.098208 0.197446 20 6 0 -4.851304 -0.488155 -2.104655 21 6 0 -3.097160 2.664145 1.352018 22 6 0 2.394493 -1.330935 2.373641 23 6 0 -5.726269 -0.895032 -1.109098 24 6 0 3.935809 -0.567074 0.504062 25 6 0 -2.635878 3.752550 -0.368664 26 6 0 5.120706 -0.612677 1.253617 27 6 0 3.993209 -0.111814 -0.821320 28 6 0 6.326436 -0.211306 0.702663 29 6 0 5.194635 0.291232 -1.382653 30 6 0 6.371510 0.245279 -0.622815 31 6 0 7.614138 0.659675 -1.195137 32 1 0 -1.539163 -2.019387 1.023182 33 1 0 -0.350893 1.020558 1.141944 34 1 0 -1.825752 0.413256 1.933576 35 1 0 -0.142105 -2.116904 -1.697055 36 1 0 -1.792065 -2.691344 -1.373494 37 1 0 -0.407280 -3.498331 -0.614857 38 1 0 -1.043322 1.214390 -1.337361 39 1 0 -2.808353 0.031760 -2.530124 40 1 0 -5.993343 -1.417647 0.971668 41 1 0 -5.213270 -0.341954 -3.116043 42 1 0 -3.514960 2.294094 2.278058 43 1 0 3.077212 -1.367787 3.210363 44 1 0 -2.648543 4.514076 -1.136211 45 1 0 5.108003 -0.972479 2.277391 46 1 0 3.076958 -0.079057 -1.400305 47 1 0 7.237931 -0.251429 1.289567 48 1 0 5.229533 0.643716 -2.408148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434420 0.000000 3 F 8.741264 4.679047 0.000000 4 O 4.623862 4.273435 6.295122 0.000000 5 N 5.083517 3.605886 6.202108 2.935192 0.000000 6 N 2.562773 5.329270 8.715381 3.126957 4.786344 7 N 5.943722 4.734906 6.555640 2.780958 1.350842 8 N 7.164140 4.954509 6.384318 4.786938 2.190603 9 N 9.356669 12.831989 15.783016 9.531737 11.033056 10 C 3.868390 2.901290 5.673027 1.403647 2.478074 11 C 2.836043 3.106754 6.364775 2.391283 3.840161 12 C 3.680453 2.958960 6.389108 2.405963 1.448624 13 C 5.015971 2.373148 4.138111 2.419064 2.917138 14 C 3.915314 4.121489 6.391099 2.807661 5.025572 15 C 1.752095 4.146318 7.832276 3.027805 4.299475 16 C 5.225328 1.353958 3.590743 3.736922 3.469900 17 C 6.255213 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249376 9.971246 4.400667 5.636402 19 C 6.528651 2.335011 2.344363 4.866963 4.513534 20 C 7.397159 4.111588 2.355019 4.134266 4.671746 21 C 5.965230 3.795982 6.095380 4.204366 1.343442 22 C 1.713746 5.999311 10.143448 5.147139 5.862901 23 C 7.489790 3.592197 1.339141 4.993808 5.003025 24 C 3.981609 7.624613 11.129421 5.190160 6.579026 25 C 7.083924 5.361418 6.620426 4.022213 2.088780 26 C 4.709848 8.715530 12.433826 6.560316 7.713684 27 C 4.973598 8.046754 11.068394 4.897762 6.640207 28 C 6.084225 9.988007 13.536794 7.477762 8.723361 29 C 6.292201 9.408178 12.289125 6.065211 7.786684 30 C 6.770533 10.305656 13.477215 7.270513 8.761518 31 C 8.196129 11.695027 14.736592 8.493721 9.994648 32 H 2.772040 2.352297 6.060890 3.302977 4.110724 33 H 3.292258 3.891148 7.444420 2.589351 2.073134 34 H 3.408371 2.301767 6.355292 3.353323 2.059409 35 H 4.377557 4.973268 6.953522 2.516182 5.183565 36 H 4.786388 3.942315 5.459464 3.088775 5.175385 37 H 3.819876 4.631929 7.073283 3.839014 5.939216 38 H 5.213663 4.605511 6.405970 0.977034 2.440563 39 H 6.462993 4.493012 4.499415 2.319493 3.869520 40 H 6.929778 2.571504 2.608266 5.839984 5.212978 41 H 8.352812 5.195446 2.597134 4.754751 5.470592 42 H 5.868719 3.415417 6.113229 4.877752 2.132966 43 H 2.449010 6.808230 11.101779 6.192158 6.687860 44 H 8.019480 6.365041 7.119591 4.617956 3.129902 45 H 4.442810 8.692035 12.671436 7.061752 7.970907 46 H 4.898035 7.424206 10.143895 3.962529 5.976758 47 H 6.786612 10.847473 14.530949 8.518962 9.634331 48 H 7.114955 9.884711 12.409024 6.215324 8.084535 6 7 8 9 10 6 N 0.000000 7 N 5.070922 0.000000 8 N 6.939631 2.255696 0.000000 9 N 7.609533 10.634301 12.619208 0.000000 10 C 3.223556 2.977720 4.496184 10.363237 0.000000 11 C 2.493973 4.455580 5.939485 10.043629 1.562501 12 C 3.558401 2.426513 3.608685 10.387136 1.547112 13 C 4.667688 3.429261 4.403592 11.811616 1.535047 14 C 3.024186 5.381474 7.022428 10.093694 2.551651 15 C 1.297229 4.886514 6.488281 8.869277 2.556515 16 C 5.517535 4.309026 4.669789 12.910744 2.578574 17 C 5.497028 3.725155 4.736822 12.209910 2.547212 18 C 1.376750 5.972385 7.734917 6.866381 4.435159 19 C 6.848785 5.234989 5.222368 14.210232 3.868332 20 C 6.832542 4.752534 5.280429 13.565737 3.843193 21 C 6.033077 2.198800 1.322379 12.217645 3.600855 22 C 2.313936 6.467520 7.934237 7.778902 4.814397 23 C 7.394418 5.396464 5.486737 14.486448 4.333887 24 C 2.451910 6.674448 8.569359 5.396371 5.539190 25 C 6.379887 1.324081 1.352869 11.665313 4.125834 26 C 3.741735 7.859444 9.644517 4.833329 6.831509 27 C 2.825745 6.459756 8.534892 4.836368 5.589077 28 C 4.875513 8.708234 10.559783 3.510786 7.926307 29 C 4.210824 7.464053 9.553185 3.513664 6.879919 30 C 5.069505 8.536833 10.523302 2.592375 7.953568 31 C 6.464840 9.663542 11.654201 1.162900 9.269898 32 H 3.328822 4.972265 6.097739 10.936928 2.144730 33 H 2.931759 2.727348 4.165242 9.403470 2.158223 34 H 4.035041 3.302301 3.920739 11.067098 2.193610 35 H 2.790000 5.280798 7.162721 9.304253 2.824951 36 H 4.061021 5.508387 6.979650 11.054947 2.766181 37 H 3.260353 6.386677 7.983226 10.143503 3.501704 38 H 3.771074 1.927695 4.060081 9.676681 1.934086 39 H 5.267570 3.577580 4.978966 11.507548 2.704054 40 H 7.580477 6.066829 5.770909 15.048764 4.731673 41 H 7.575995 5.333837 5.874441 13.979522 4.713006 42 H 6.384556 3.228064 2.150396 12.828838 4.008287 43 H 3.357448 7.326749 8.676281 7.751877 5.834315 44 H 7.085327 2.103133 2.148642 11.821564 4.961082 45 H 4.105511 8.282503 9.911866 5.634793 7.129401 46 H 2.441780 5.708351 7.866376 5.657898 4.799479 47 H 5.843155 9.662297 11.438466 3.490120 8.908819 48 H 4.840438 7.591926 9.740743 3.495447 7.202484 11 12 13 14 15 11 C 0.000000 12 C 2.546591 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531070 3.902970 3.078115 0.000000 15 C 1.505245 2.900892 3.871850 2.486091 0.000000 16 C 3.163788 3.101741 1.395333 3.840866 4.487821 17 C 3.564622 3.644592 1.396942 3.624530 4.915839 18 C 3.674173 4.430599 5.906458 4.277750 2.220352 19 C 4.441622 4.406378 2.451469 4.858857 5.824878 20 C 4.739306 4.810589 2.442033 4.682421 6.167717 21 C 4.904414 2.535390 3.620220 6.122284 5.429757 22 C 3.914605 4.574175 6.191598 4.755698 2.439139 23 C 5.071455 5.093525 2.798980 5.190293 6.527000 24 C 4.937444 5.543392 7.039908 5.328381 3.582639 25 C 5.643582 3.476210 4.234966 6.569859 6.144498 26 C 6.169196 6.689520 8.337946 6.600718 4.730887 27 C 5.212646 5.778020 7.045890 5.373677 4.116127 28 C 7.358904 7.810975 9.438497 7.674804 5.977202 29 C 6.574462 7.043260 8.314352 6.644251 5.501767 30 C 7.539532 7.971599 9.434579 7.699973 6.305959 31 C 8.913909 9.291666 10.732745 9.006042 7.716908 32 H 1.094751 2.823938 2.626622 2.153542 2.108741 33 H 2.796541 1.093134 3.465572 4.139320 2.570715 34 H 2.763996 1.090055 2.831468 4.235993 3.112288 35 H 2.163328 4.173770 3.550869 1.090814 2.739576 36 H 2.172414 4.241508 2.706798 1.093046 3.441654 37 H 2.165124 4.702850 4.018021 1.093194 2.718949 38 H 3.220036 2.404580 2.743659 3.774722 3.745172 39 H 3.748194 3.875579 2.128541 3.623737 4.939885 40 H 5.154345 5.089974 3.427464 5.639888 6.465347 41 H 5.621763 5.719647 3.427543 5.384580 7.025900 42 H 5.094096 2.876375 3.923193 6.399898 5.613216 43 H 4.949478 5.453519 7.193319 5.796522 3.499383 44 H 6.491989 4.459097 5.035326 7.285573 6.982860 45 H 6.358063 6.877009 8.610096 6.906347 4.863034 46 H 4.554664 5.167881 6.194181 4.613963 3.703123 47 H 8.300482 8.719290 10.425323 8.649502 6.876043 48 H 7.036409 7.468465 8.560287 6.974916 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638272 6.819228 0.000000 19 C 1.385093 2.783140 7.997604 0.000000 20 C 2.757965 1.391392 8.153407 2.424611 0.000000 21 C 3.749307 4.310689 6.805458 4.513099 4.996259 22 C 6.654344 7.295802 1.373546 8.005635 8.559614 23 C 2.369242 2.387137 8.648403 1.387380 1.386452 24 C 7.910154 7.797608 1.470274 9.262304 9.166514 25 C 4.891057 4.357381 7.234421 5.566039 5.089730 26 C 9.125713 9.157974 2.511752 10.491471 10.523045 27 C 8.103129 7.571871 2.480184 9.406875 8.945054 28 C 10.318580 10.149671 3.780783 11.677300 11.528206 29 C 9.422752 8.738927 3.760231 10.709535 10.101961 30 C 10.458649 9.968729 4.274034 11.783293 11.343956 31 C 11.803166 11.185473 5.703488 13.113496 12.551174 32 H 2.739084 3.840410 4.309393 3.964939 4.806070 33 H 4.138074 4.493650 3.601897 5.471381 5.750680 34 H 2.892995 4.130122 4.760267 4.172766 5.125799 35 H 4.573125 3.844163 4.086317 5.594143 4.999551 36 H 3.385459 2.992912 5.344234 4.165916 3.840258 37 H 4.555324 4.623507 4.298507 5.515391 5.570459 38 H 4.028240 2.921365 4.919092 5.086808 4.241241 39 H 3.350485 1.084195 6.610220 3.867241 2.150577 40 H 2.153236 3.866448 8.647877 1.083359 3.410568 41 H 3.841984 2.166063 8.924245 3.399966 1.084112 42 H 3.673517 4.796420 7.078591 4.364068 5.360495 43 H 7.572299 8.335504 2.219037 8.912431 9.585642 44 H 5.780107 4.911273 7.940761 6.351327 5.550887 45 H 9.253186 9.552979 2.745353 10.620591 10.891496 46 H 7.335057 6.607439 2.664310 8.594666 7.969994 47 H 11.252828 11.181902 4.657736 12.619992 12.558916 48 H 9.759433 8.818165 4.628111 10.992017 10.148719 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063304 8.846822 0.000000 24 C 7.786042 2.540563 9.801305 0.000000 25 C 2.087619 7.659418 5.630167 7.912513 0.000000 26 C 8.847631 3.033576 11.104909 1.402817 9.047188 27 C 7.918502 3.774906 9.755229 1.402566 7.686547 28 C 9.873907 4.416549 12.207278 2.425100 9.858142 29 C 9.047817 4.958020 10.988548 2.425083 8.621243 30 C 9.970285 5.223013 12.161128 2.803999 9.669467 31 C 11.190969 6.628981 13.430970 4.233473 10.738331 32 H 4.946813 4.215609 4.831422 5.688059 6.037821 33 H 3.207412 3.818867 6.134439 4.615548 3.868704 34 H 2.649753 4.587628 5.116983 6.016655 4.136121 35 H 6.394343 4.860313 5.746438 4.886335 6.514140 36 H 6.149223 5.780917 4.332967 6.391109 6.576129 37 H 7.005724 4.634507 5.942482 5.357860 7.589634 38 H 3.681413 5.662931 5.141183 5.599660 3.149105 39 H 4.699350 7.278287 3.375277 7.419475 4.306499 40 H 5.019320 8.504636 2.161953 9.976481 6.308724 41 H 5.786028 9.433598 2.144037 9.841823 5.563812 42 H 1.081225 6.933369 5.151042 8.176020 3.147224 43 H 7.604788 1.080540 9.817460 2.949982 8.465618 44 H 3.132855 8.480296 6.223470 8.477162 1.081300 45 H 9.022529 2.738775 11.351464 2.164044 9.449613 46 H 7.295215 4.034306 8.845757 2.145321 6.955716 47 H 10.738648 5.079314 13.199935 3.408909 10.783028 48 H 9.357071 5.899338 11.139338 3.408915 8.699944 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413138 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810712 6.135810 8.077100 7.514722 8.391471 33 H 5.711246 4.899785 6.804203 6.136643 6.993292 34 H 7.054655 6.459524 8.268215 7.765185 8.588274 35 H 6.218227 4.678474 7.157651 5.863341 7.011497 36 H 7.681730 6.358323 8.739055 7.596698 8.708114 37 H 6.509748 5.556566 7.608109 6.806743 7.743816 38 H 6.931564 5.233714 7.778665 6.306059 7.511956 39 H 8.809198 7.014405 9.693006 8.088995 9.378343 40 H 11.146728 10.229918 12.381622 11.560015 12.577650 41 H 11.223114 9.490942 12.155838 10.570244 11.864576 42 H 9.169162 8.471549 10.276769 9.657604 10.504999 43 H 2.928295 4.320993 4.264207 5.322745 5.305434 44 H 9.610209 8.100055 10.308295 8.911149 9.992376 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791896 0.000000 33 H 8.308664 3.266093 0.000000 34 H 9.947918 2.613179 1.780647 0.000000 35 H 8.253522 3.059570 4.236411 4.734749 0.000000 36 H 9.986881 2.501907 4.709843 4.536120 1.776806 37 H 9.053667 2.480243 4.848700 4.879250 1.774771 38 H 8.676378 4.034271 2.581470 3.457317 3.469740 39 H 10.526385 4.294652 4.527794 4.586465 3.524151 40 H 13.934627 4.494937 6.149071 4.652557 6.469005 41 H 13.009056 5.783254 6.605271 6.127338 5.557039 42 H 11.772478 4.907607 3.594992 2.551400 6.828951 43 H 6.640988 5.149686 4.662023 5.370415 5.916750 44 H 10.962778 6.969924 4.761707 5.188189 7.111025 45 H 4.582912 6.844989 5.921231 7.079224 6.683529 46 H 4.601502 5.562980 4.407079 5.949260 3.821420 47 H 2.673087 8.957345 7.696102 9.110812 8.177092 48 H 2.675442 8.042474 6.624675 8.287383 6.081214 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977019 4.810022 0.000000 39 H 3.128247 4.679204 2.436521 0.000000 40 H 4.977230 6.168501 6.063163 4.950504 0.000000 41 H 4.501194 6.270263 4.793160 2.503316 4.298257 42 H 6.415356 7.181840 4.510656 5.360603 4.650382 43 H 6.817141 5.595821 6.657945 8.339772 9.342870 44 H 7.260023 8.336291 3.674931 4.696774 7.128546 45 H 7.993397 6.720370 7.462414 9.316082 11.186731 46 H 5.525590 4.944520 4.318989 5.993801 9.470397 47 H 9.725529 8.521646 8.810705 10.751654 13.286374 48 H 7.841937 7.221226 6.389128 8.062070 11.900643 41 42 43 44 45 41 H 0.000000 42 H 6.239338 0.000000 43 H 10.478924 7.598375 0.000000 44 H 5.837687 4.163681 9.288342 0.000000 45 H 11.662562 9.220953 2.269540 10.095492 0.000000 46 H 8.469991 7.913001 4.787388 7.344928 4.295206 47 H 13.207952 11.094209 4.716703 11.239965 2.456075 48 H 10.513077 10.057357 6.343996 8.869137 4.957936 46 47 48 46 H 0.000000 47 H 4.957703 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740797 0.0627392 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379056282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3136 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 -0.000001006 -0.000000711 2 9 0.000000059 -0.000000788 -0.000000441 3 9 -0.000000073 0.000000151 -0.000000156 4 8 -0.000000100 0.000000467 0.000000006 5 7 -0.000000147 -0.000000454 0.000000742 6 7 0.000000059 -0.000000087 -0.000000107 7 7 -0.000000163 0.000000048 0.000001052 8 7 -0.000000143 -0.000000268 0.000001292 9 7 -0.000000078 0.000001046 0.000000164 10 6 0.000000194 -0.000000091 0.000000155 11 6 0.000000098 -0.000000028 -0.000000350 12 6 -0.000000017 -0.000000347 0.000000296 13 6 -0.000000090 0.000000078 -0.000000299 14 6 0.000000179 0.000000194 -0.000000959 15 6 0.000000365 -0.000000216 -0.000000605 16 6 0.000000092 -0.000000496 0.000000285 17 6 -0.000000091 0.000000477 -0.000000017 18 6 -0.000000203 -0.000000230 -0.000000759 19 6 0.000000067 -0.000000328 -0.000000152 20 6 -0.000000130 0.000000484 0.000000074 21 6 0.000000124 -0.000000773 0.000001210 22 6 0.000000368 -0.000000706 -0.000000487 23 6 0.000000153 0.000000210 -0.000000421 24 6 0.000000083 -0.000000003 -0.000000237 25 6 -0.000000281 -0.000000021 0.000001685 26 6 0.000000025 -0.000000220 -0.000000405 27 6 -0.000000160 0.000000481 -0.000000042 28 6 -0.000000090 -0.000000077 0.000000052 29 6 -0.000000206 0.000000768 -0.000000022 30 6 -0.000000020 0.000000552 -0.000000093 31 6 0.000000119 0.000000917 -0.000000074 32 1 0.000000104 -0.000000461 -0.000000661 33 1 -0.000000064 -0.000000422 0.000000452 34 1 -0.000000011 -0.000000875 0.000000235 35 1 0.000000026 0.000000627 -0.000000698 36 1 0.000000068 0.000000423 -0.000000905 37 1 0.000000117 0.000000226 -0.000001230 38 1 -0.000000036 0.000000429 0.000000524 39 1 -0.000000043 0.000000767 0.000000190 40 1 0.000000072 -0.000000679 -0.000000287 41 1 -0.000000077 0.000000873 0.000000102 42 1 -0.000000155 -0.000001003 0.000001061 43 1 0.000000207 -0.000001017 -0.000000504 44 1 -0.000000249 0.000000239 0.000001785 45 1 0.000000107 -0.000000612 -0.000000491 46 1 0.000000012 0.000000681 -0.000000046 47 1 0.000000108 -0.000000122 -0.000000282 48 1 -0.000000089 0.000001192 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000505 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 0.000000066 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 18 109 DE= 3.68D-11 DEPred=-7.04D-12 R=-5.23D+00 Trust test=-5.23D+00 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00120 0.00277 0.00304 0.00374 0.00538 Eigenvalues --- 0.00558 0.00955 0.01267 0.01482 0.01532 Eigenvalues --- 0.01806 0.01936 0.02009 0.02054 0.02065 Eigenvalues --- 0.02126 0.02135 0.02162 0.02165 0.02178 Eigenvalues --- 0.02193 0.02201 0.02205 0.02231 0.02244 Eigenvalues --- 0.02257 0.02265 0.02279 0.02294 0.02456 Eigenvalues --- 0.02506 0.02596 0.02870 0.03146 0.03887 Eigenvalues --- 0.04849 0.04926 0.05470 0.05607 0.05648 Eigenvalues --- 0.05707 0.05831 0.06311 0.06355 0.06498 Eigenvalues --- 0.06915 0.08176 0.08257 0.09294 0.12407 Eigenvalues --- 0.14314 0.14937 0.15345 0.15966 0.15990 Eigenvalues --- 0.15997 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16054 0.16072 0.16187 0.16758 0.17694 Eigenvalues --- 0.17913 0.18704 0.20075 0.22002 0.22218 Eigenvalues --- 0.22698 0.23001 0.23246 0.24041 0.24122 Eigenvalues --- 0.24515 0.24657 0.24793 0.24968 0.25050 Eigenvalues --- 0.25217 0.25808 0.25824 0.26505 0.27195 Eigenvalues --- 0.27421 0.28369 0.29229 0.29960 0.31023 Eigenvalues --- 0.32406 0.32948 0.34203 0.34454 0.34489 Eigenvalues --- 0.34528 0.34607 0.34838 0.34953 0.35240 Eigenvalues --- 0.35397 0.35411 0.35483 0.35526 0.35555 Eigenvalues --- 0.35613 0.35685 0.35964 0.36026 0.36068 Eigenvalues --- 0.36626 0.41411 0.42129 0.42348 0.42551 Eigenvalues --- 0.43060 0.44283 0.45062 0.45540 0.46419 Eigenvalues --- 0.46608 0.46714 0.47371 0.47606 0.47680 Eigenvalues --- 0.48599 0.49339 0.50039 0.51231 0.52448 Eigenvalues --- 0.53376 0.54230 0.55726 0.57020 0.61173 Eigenvalues --- 0.63474 0.67227 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-6.65664434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.20152536D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95889 A7 1.79205 0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02875 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10984 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 0.00000 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2.25229 0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 -0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000502 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-4.565968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735724 2.573468 2 9 0 -3.567713 -1.080782 1.756232 3 9 0 -7.015171 -1.102655 -1.407316 4 8 0 -0.869541 0.254810 -1.276641 5 7 0 -2.101399 2.039944 0.701029 6 7 0 1.542111 -1.029973 0.243583 7 7 0 -1.792090 2.733212 -0.416326 8 7 0 -3.458153 3.759810 0.705500 9 7 0 8.625518 0.997026 -1.659478 10 6 0 -1.554067 -0.222839 -0.148145 11 6 0 -0.890939 -1.577617 0.259586 12 6 0 -1.412757 0.801643 1.002516 13 6 0 -3.035297 -0.462281 -0.472181 14 6 0 -0.803693 -2.531216 -0.935075 15 6 0 0.471253 -1.400496 0.875072 16 6 0 -3.968251 -0.876537 0.479105 17 6 0 -3.517117 -0.278033 -1.770391 18 6 0 2.642937 -0.980775 1.068932 19 6 0 -5.306173 -1.098191 0.197472 20 6 0 -4.851316 -0.488179 -2.104642 21 6 0 -3.097108 2.664179 1.351973 22 6 0 2.394493 -1.330963 2.373643 23 6 0 -5.726279 -0.895032 -1.109073 24 6 0 3.935797 -0.567073 0.504068 25 6 0 -2.635821 3.752546 -0.368731 26 6 0 5.120715 -0.612791 1.253583 27 6 0 3.993171 -0.111680 -0.821268 28 6 0 6.326440 -0.211395 0.702637 29 6 0 5.194592 0.291392 -1.382594 30 6 0 6.371488 0.245329 -0.622795 31 6 0 7.614110 0.659752 -1.195109 32 1 0 -1.539174 -2.019388 1.023201 33 1 0 -0.350875 1.020546 1.141914 34 1 0 -1.825741 0.413272 1.933554 35 1 0 -0.142112 -2.116960 -1.697032 36 1 0 -1.792080 -2.691376 -1.373468 37 1 0 -0.407307 -3.498368 -0.614813 38 1 0 -1.043310 1.214347 -1.337396 39 1 0 -2.808362 0.031710 -2.530130 40 1 0 -5.993346 -1.417611 0.971702 41 1 0 -5.213286 -0.341993 -3.116031 42 1 0 -3.514909 2.294152 2.278023 43 1 0 3.077214 -1.367810 3.210363 44 1 0 -2.648478 4.514059 -1.136292 45 1 0 5.108031 -0.972709 2.277317 46 1 0 3.076904 -0.078840 -1.400224 47 1 0 7.237952 -0.251608 1.289508 48 1 0 5.229470 0.643981 -2.408053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434424 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623879 4.273436 6.295122 0.000000 5 N 5.083545 3.605893 6.202113 2.935192 0.000000 6 N 2.562773 5.329259 8.715379 3.126950 4.786315 7 N 5.943748 4.734912 6.555647 2.780955 1.350842 8 N 7.164167 4.954530 6.384351 4.786942 2.190603 9 N 9.356666 12.831962 15.783010 9.531715 11.032969 10 C 3.868404 2.901291 5.673028 1.403647 2.478075 11 C 2.836042 3.106753 6.364776 2.391284 3.840160 12 C 3.680479 2.958961 6.389107 2.405964 1.448624 13 C 5.015979 2.373148 4.138110 2.419064 2.917142 14 C 3.915300 4.121492 6.391108 2.807659 5.025572 15 C 1.752094 4.146313 7.832276 3.027810 4.299471 16 C 5.225332 1.353957 3.590743 3.736923 3.469906 17 C 6.255220 3.617185 3.612230 2.745427 3.672219 18 C 2.539673 6.249365 9.971244 4.400668 5.636383 19 C 6.528653 2.335011 2.344363 4.866963 4.513540 20 C 7.397164 4.111589 2.355019 4.134265 4.671749 21 C 5.965258 3.796002 6.095402 4.204370 1.343442 22 C 1.713746 5.999308 10.143449 5.147151 5.862908 23 C 7.489792 3.592197 1.339141 4.993808 5.003030 24 C 3.981608 7.624597 11.129418 5.190154 6.578986 25 C 7.083951 5.361432 6.620449 4.022214 2.088780 26 C 4.709848 8.715530 12.433828 6.560331 7.713705 27 C 4.973595 8.046716 11.068382 4.897719 6.640079 28 C 6.084224 9.988001 13.536795 7.477769 8.723359 29 C 6.292198 9.408139 12.289113 6.065169 7.786552 30 C 6.770531 10.305633 13.477210 7.270496 8.761447 31 C 8.196127 11.695001 14.736586 8.493702 9.994568 32 H 2.772038 2.352294 6.060887 3.302978 4.110726 33 H 3.292285 3.891145 7.444420 2.589357 2.073134 34 H 3.408399 2.301762 6.355284 3.353324 2.059410 35 H 4.377541 4.973272 6.953538 2.516183 5.183565 36 H 4.786378 3.942323 5.459474 3.088765 5.175385 37 H 3.819852 4.631927 7.073286 3.839014 5.939216 38 H 5.213682 4.605514 6.405975 0.977035 2.440561 39 H 6.463001 4.493011 4.499416 2.319490 3.869520 40 H 6.929778 2.571505 2.608265 5.839984 5.212985 41 H 8.352817 5.195446 2.597134 4.754750 5.470595 42 H 5.868747 3.415441 6.113253 4.877758 2.132966 43 H 2.449012 6.808227 11.101780 6.192171 6.687868 44 H 8.019505 6.365055 7.119617 4.617955 3.129902 45 H 4.442808 8.692051 12.671441 7.061783 7.970987 46 H 4.898031 7.424152 10.143876 3.962452 5.976565 47 H 6.786612 10.847477 14.530955 8.518980 9.634365 48 H 7.114952 9.884660 12.409007 6.215262 8.084351 6 7 8 9 10 6 N 0.000000 7 N 5.070891 0.000000 8 N 6.939598 2.255696 0.000000 9 N 7.609534 10.634205 12.619080 0.000000 10 C 3.223544 2.977719 4.496192 10.363211 0.000000 11 C 2.493973 4.455578 5.939490 10.043632 1.562500 12 C 3.558377 2.426513 3.608686 10.387076 1.547111 13 C 4.667682 3.429265 4.403611 11.811598 1.535048 14 C 3.024196 5.381471 7.022439 10.093724 2.551651 15 C 1.297229 4.886509 6.488277 8.869278 2.556515 16 C 5.517527 4.309032 4.669814 12.910724 2.578575 17 C 5.497026 3.725158 4.736843 12.209900 2.547212 18 C 1.376749 5.972365 7.734890 6.866381 4.435153 19 C 6.848780 5.234996 5.222398 14.210215 3.868332 20 C 6.832540 4.752540 5.280456 13.565730 3.843193 21 C 6.033047 2.198800 1.322379 12.217537 3.600862 22 C 2.313937 6.467528 7.934237 7.778899 4.814403 23 C 7.394415 5.396471 5.486768 14.486438 4.333887 24 C 2.451910 6.674406 8.569305 5.396371 5.539177 25 C 6.379854 1.324081 1.352869 11.665191 4.125838 26 C 3.741731 7.859466 9.644532 4.833330 6.831517 27 C 2.825750 6.459615 8.534734 4.836369 5.589034 28 C 4.875510 8.708233 10.559769 3.510787 7.926308 29 C 4.210828 7.463905 9.553012 3.513664 6.879876 30 C 5.069505 8.536755 10.523202 2.592375 7.953546 31 C 6.464841 9.663454 11.654084 1.162900 9.269874 32 H 3.328824 4.972264 6.097749 10.936932 2.144730 33 H 2.931727 2.727350 4.165237 9.403402 2.158223 34 H 4.035020 3.302301 3.920740 11.067044 2.193608 35 H 2.790006 5.280795 7.162730 9.304281 2.824953 36 H 4.061028 5.508383 6.979664 11.054974 2.766179 37 H 3.260376 6.386674 7.983235 10.143560 3.501704 38 H 3.771057 1.927691 4.060083 9.676632 1.934087 39 H 5.267568 3.577581 4.978981 11.507540 2.704052 40 H 7.580471 6.066837 5.770941 15.048746 4.731674 41 H 7.575996 5.333842 5.874468 13.979521 4.713006 42 H 6.384529 3.228064 2.150396 12.828734 4.008296 43 H 3.357448 7.326758 8.676281 7.751869 5.834321 44 H 7.085293 2.103133 2.148642 11.821431 4.961085 45 H 4.105500 8.282586 9.911954 5.634796 7.129426 46 H 2.441791 5.708133 7.866147 5.657899 4.799409 47 H 5.843151 9.662333 11.438496 3.490121 8.908831 48 H 4.840445 7.591717 9.740502 3.495447 7.202425 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078119 0.000000 15 C 1.505245 2.900888 3.871851 2.486091 0.000000 16 C 3.163788 3.101741 1.395334 3.840871 4.487819 17 C 3.564622 3.644591 1.396942 3.624535 4.915841 18 C 3.674172 4.430584 5.906454 4.277753 2.220351 19 C 4.441622 4.406377 2.451469 4.858863 5.824876 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904419 2.535390 3.620236 6.122293 5.429753 22 C 3.914605 4.574183 6.191602 4.755693 2.439139 23 C 5.071455 5.093524 2.798980 5.190301 6.527000 24 C 4.937444 5.543362 7.039900 5.328392 3.582639 25 C 5.643584 3.476210 4.234980 6.569864 6.144494 26 C 6.169190 6.689538 8.337952 6.600696 4.730882 27 C 5.212652 5.777924 7.045860 5.373733 4.116129 28 C 7.358900 7.810976 9.438498 7.674794 5.977199 29 C 6.574468 7.043165 8.314321 6.644307 5.501770 30 C 7.539534 7.971549 9.434564 7.699996 6.305959 31 C 8.913911 9.291610 10.732728 9.006070 7.716909 32 H 1.094751 2.823938 2.626620 2.153542 2.108741 33 H 2.796537 1.093134 3.465573 4.139316 2.570708 34 H 2.763994 1.090055 2.831462 4.235991 3.112285 35 H 2.163327 4.173768 3.550878 1.090814 2.739572 36 H 2.172414 4.241506 2.706801 1.093046 3.441654 37 H 2.165124 4.702848 4.018022 1.093194 2.718951 38 H 3.220035 2.404580 2.743663 3.774721 3.745172 39 H 3.748194 3.875577 2.128540 3.623740 4.939887 40 H 5.154345 5.089974 3.427464 5.639895 6.465344 41 H 5.621765 5.719646 3.427543 5.384587 7.025903 42 H 5.094104 2.876377 3.923210 6.399912 5.613215 43 H 4.949479 5.453527 7.193323 5.796517 3.499384 44 H 6.491990 4.459096 5.035338 7.285576 6.982855 45 H 6.358049 6.877072 8.610113 6.906293 4.863024 46 H 4.554676 5.167733 6.194133 4.614060 3.703129 47 H 8.300476 8.719316 10.425333 8.649476 6.876039 48 H 7.036420 7.468334 8.560244 6.974998 6.131837 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638266 6.819227 0.000000 19 C 1.385093 2.783140 7.997599 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749328 4.310705 6.805433 4.513122 4.996278 22 C 6.654344 7.295807 1.373546 8.005633 8.559618 23 C 2.369243 2.387137 8.648400 1.387380 1.386451 24 C 7.910143 7.797604 1.470274 9.262295 9.166512 25 C 4.891074 4.357396 7.234397 5.566060 5.089750 26 C 9.125716 9.157982 2.511751 10.491472 10.523051 27 C 8.103099 7.571851 2.480184 9.406851 8.945040 28 C 10.318578 10.149676 3.780782 11.677298 11.528211 29 C 9.422721 8.738907 3.760230 10.709511 10.101948 30 C 10.458631 9.968721 4.274033 11.783279 11.343951 31 C 11.803147 11.185464 5.703488 13.113481 12.551169 32 H 2.739081 3.840407 4.309393 3.964936 4.806067 33 H 4.138073 4.493652 3.601877 5.471380 5.750682 34 H 2.892988 4.130117 4.760254 4.172758 5.125793 35 H 4.573134 3.844176 4.086315 5.594154 4.999567 36 H 3.385467 2.992913 5.344235 4.165927 3.840262 37 H 4.555324 4.623509 4.298518 5.515392 5.570462 38 H 4.028244 2.921370 4.919084 5.086812 4.241246 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673540 4.796436 7.078567 4.364094 5.360514 43 H 7.572299 8.335510 2.219036 8.912429 9.585647 44 H 5.780124 4.911289 7.940735 6.351348 5.550909 45 H 9.253200 9.552993 2.745350 10.620600 10.891507 46 H 7.335012 6.607406 2.664309 8.594632 7.969970 47 H 11.252834 11.181914 4.657736 12.619997 12.558926 48 H 9.759392 8.818135 4.628111 10.991984 10.148699 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063326 8.846823 0.000000 24 C 7.785994 2.540562 9.801300 0.000000 25 C 2.087619 7.659422 5.630188 7.912463 0.000000 26 C 8.847646 3.033577 11.104913 1.402816 9.047206 27 C 7.918361 3.774901 9.755213 1.402566 7.686389 28 C 9.873897 4.416549 12.207280 2.425100 9.858133 29 C 9.047667 4.958015 10.988532 2.425082 8.621072 30 C 9.970199 5.223009 12.161120 2.803999 9.669372 31 C 11.190870 6.628977 13.430962 4.233473 10.738221 32 H 4.946823 4.215609 4.831419 5.688060 6.037826 33 H 3.207406 3.818873 6.134439 4.615511 3.868702 34 H 2.649754 4.587636 5.116975 6.016629 4.136122 35 H 6.394351 4.860303 5.746453 4.886342 6.514144 36 H 6.149236 5.780913 4.332975 6.391118 6.576134 37 H 7.005731 4.634500 5.942484 5.357885 7.589638 38 H 3.681414 5.662941 5.141187 5.599639 3.149105 39 H 4.699360 7.278294 3.375277 7.419473 4.306511 40 H 5.019344 8.504634 2.161953 9.976471 6.308745 41 H 5.786046 9.433604 2.144036 9.841824 5.563832 42 H 1.081225 6.933371 5.151066 8.175974 3.147224 43 H 7.604789 1.080540 9.817461 2.949979 8.465621 44 H 3.132855 8.480299 6.223493 8.477108 1.081300 45 H 9.022612 2.738779 11.351473 2.164043 9.449702 46 H 7.295010 4.034299 8.845731 2.145321 6.955482 47 H 10.738677 5.079316 13.199942 3.408909 10.783061 48 H 9.356864 5.899332 11.139315 3.408914 8.699702 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425297 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810706 6.135818 8.077097 7.514730 8.391473 33 H 5.711266 4.899669 6.804203 6.136531 6.993234 34 H 7.054673 6.459439 8.268217 7.765099 8.588230 35 H 6.218199 4.678534 7.157636 5.863399 7.011518 36 H 7.681709 6.358371 8.739044 7.596748 8.708134 37 H 6.509722 5.556661 7.608102 6.806838 7.743862 38 H 6.931581 5.233629 7.778669 6.305974 7.511916 39 H 8.809207 7.014386 9.693012 8.088976 9.378337 40 H 11.146728 10.229894 12.381619 11.559990 12.577636 41 H 11.223121 9.490934 12.155845 10.570237 11.864576 42 H 9.169177 8.471417 10.276758 9.657462 10.504916 43 H 2.928299 4.320983 4.264206 5.322734 5.305427 44 H 9.610227 8.099889 10.308284 8.910966 9.992273 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872865 2.149880 3.400554 47 H 2.148124 3.873443 1.084846 3.407390 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791900 0.000000 33 H 8.308600 3.266091 0.000000 34 H 9.947868 2.613178 1.780647 0.000000 35 H 8.253547 3.059570 4.236406 4.734747 0.000000 36 H 9.986906 2.501910 4.709839 4.536119 1.776807 37 H 9.053719 2.480241 4.848696 4.879248 1.774772 38 H 8.676333 4.034271 2.581473 3.457316 3.469741 39 H 10.526378 4.294648 4.527796 4.586459 3.524163 40 H 13.934611 4.494934 6.149070 4.652551 6.469016 41 H 13.009056 5.783251 6.605274 6.127332 5.557056 42 H 11.772382 4.907620 3.594986 2.551403 6.828963 43 H 6.640980 5.149687 4.662030 5.370425 5.916740 44 H 10.962658 6.969928 4.761705 5.188189 7.111028 45 H 4.582914 6.844975 5.921306 7.079287 6.683469 46 H 4.601503 5.562993 4.406902 5.949132 3.821530 47 H 2.673087 8.957339 7.696133 9.110839 8.177060 48 H 2.675442 8.042487 6.624524 8.287266 6.081303 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977013 4.810022 0.000000 39 H 3.128242 4.679205 2.436524 0.000000 40 H 4.977242 6.168502 6.063167 4.950504 0.000000 41 H 4.501198 6.270266 4.793165 2.503317 4.298256 42 H 6.415374 7.181851 4.510658 5.360615 4.650410 43 H 6.817138 5.595814 6.657955 8.339779 9.342867 44 H 7.260026 8.336293 3.674930 4.696786 7.128569 45 H 7.993346 6.720291 7.462463 9.316097 11.186740 46 H 5.525673 4.944671 4.318847 5.993768 9.470363 47 H 9.725502 8.521612 8.810729 10.751666 13.286377 48 H 7.842011 7.221359 6.389006 8.062042 11.900610 41 42 43 44 45 41 H 0.000000 42 H 6.239356 0.000000 43 H 10.478929 7.598376 0.000000 44 H 5.837709 4.163681 9.288344 0.000000 45 H 11.662572 9.221034 2.269558 10.095582 0.000000 46 H 8.469976 7.912812 4.787375 7.344683 4.295205 47 H 13.207963 11.094236 4.716707 11.239999 2.456078 48 H 10.513065 10.057164 6.343982 8.868875 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484297 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740785 0.0627396 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0385309543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.000000 0.000003 0.000000 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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2802 2618. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 3053 2006. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000246 -0.000000880 -0.000000542 2 9 0.000000127 -0.000000866 -0.000000101 3 9 0.000000013 0.000000162 -0.000000198 4 8 -0.000000015 0.000000382 0.000000311 5 7 0.000000003 -0.000000180 0.000000790 6 7 -0.000000145 -0.000000018 -0.000000292 7 7 -0.000000245 0.000000109 0.000001267 8 7 -0.000000191 -0.000000494 0.000001663 9 7 -0.000000187 0.000000965 0.000000227 10 6 -0.000000130 -0.000000013 -0.000000097 11 6 0.000000131 -0.000000188 -0.000000630 12 6 0.000000011 -0.000000536 0.000000376 13 6 0.000000080 -0.000000035 0.000000077 14 6 0.000000007 0.000000395 -0.000000804 15 6 0.000000064 -0.000000306 -0.000000638 16 6 0.000000123 -0.000000288 -0.000000432 17 6 -0.000000045 0.000000482 0.000000015 18 6 0.000000287 -0.000000258 -0.000000257 19 6 -0.000000135 -0.000000365 -0.000000385 20 6 0.000000011 0.000000560 -0.000000060 21 6 -0.000000240 -0.000000677 0.000001047 22 6 0.000000017 -0.000000800 -0.000000593 23 6 0.000000042 0.000000071 0.000000156 24 6 0.000000020 -0.000000012 -0.000000302 25 6 -0.000000037 -0.000000125 0.000001267 26 6 0.000000120 -0.000000134 -0.000000377 27 6 0.000000124 0.000000498 -0.000000180 28 6 -0.000000007 0.000000137 -0.000000486 29 6 0.000000077 0.000000744 0.000000044 30 6 -0.000000039 0.000000499 0.000000034 31 6 -0.000000210 0.000000850 0.000000041 32 1 0.000000160 -0.000000469 -0.000000643 33 1 -0.000000012 -0.000000448 0.000000398 34 1 0.000000030 -0.000000756 0.000000276 35 1 0.000000062 0.000000593 -0.000000766 36 1 0.000000098 0.000000385 -0.000000918 37 1 0.000000187 0.000000170 -0.000001276 38 1 -0.000000145 0.000000444 0.000000502 39 1 -0.000000114 0.000000799 0.000000094 40 1 0.000000138 -0.000000652 -0.000000295 41 1 -0.000000058 0.000000888 0.000000044 42 1 -0.000000010 -0.000001010 0.000000982 43 1 0.000000147 -0.000001058 -0.000000549 44 1 -0.000000316 0.000000340 0.000001794 45 1 0.000000136 -0.000000569 -0.000000389 46 1 -0.000000051 0.000000672 -0.000000123 47 1 -0.000000005 -0.000000124 -0.000000226 48 1 -0.000000123 0.000001116 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001794 RMS 0.000000499 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 0.000000051 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 18 110 DE= -3.18D-12 DEPred=-4.57D-11 R= 6.97D-02 Trust test= 6.97D-02 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00127 0.00220 0.00327 0.00357 0.00540 Eigenvalues --- 0.00602 0.00953 0.01296 0.01482 0.01541 Eigenvalues --- 0.01804 0.01934 0.02002 0.02054 0.02065 Eigenvalues --- 0.02126 0.02134 0.02159 0.02165 0.02178 Eigenvalues --- 0.02193 0.02201 0.02203 0.02231 0.02244 Eigenvalues --- 0.02258 0.02266 0.02286 0.02297 0.02460 Eigenvalues --- 0.02506 0.02594 0.02872 0.03146 0.03891 Eigenvalues --- 0.04861 0.04925 0.05478 0.05612 0.05660 Eigenvalues --- 0.05721 0.05826 0.06312 0.06400 0.06556 Eigenvalues --- 0.06915 0.08105 0.08245 0.09314 0.12421 Eigenvalues --- 0.14472 0.14864 0.15345 0.15970 0.15992 Eigenvalues --- 0.15996 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16053 0.16073 0.16211 0.16777 0.17685 Eigenvalues --- 0.17919 0.18683 0.19992 0.22003 0.22230 Eigenvalues --- 0.22682 0.22996 0.23286 0.24036 0.24125 Eigenvalues --- 0.24482 0.24659 0.24816 0.24968 0.25051 Eigenvalues --- 0.25254 0.25797 0.25829 0.26469 0.27215 Eigenvalues --- 0.27392 0.28374 0.29219 0.29965 0.31036 Eigenvalues --- 0.32376 0.32936 0.34178 0.34461 0.34488 Eigenvalues --- 0.34531 0.34592 0.34832 0.34956 0.35237 Eigenvalues --- 0.35396 0.35412 0.35485 0.35525 0.35566 Eigenvalues --- 0.35619 0.35683 0.35959 0.36018 0.36067 Eigenvalues --- 0.36637 0.41417 0.42100 0.42379 0.42441 Eigenvalues --- 0.43077 0.44356 0.45001 0.45610 0.46399 Eigenvalues --- 0.46633 0.46967 0.47406 0.47608 0.47672 Eigenvalues --- 0.48587 0.49318 0.50012 0.51209 0.52475 Eigenvalues --- 0.53408 0.54152 0.55785 0.56998 0.61240 Eigenvalues --- 0.63598 0.67243 1.26666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-4.17869163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54368 0.45632 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 0.00000 3.31098 R2 3.23851 -0.00000 -0.00000 0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 0.00000 2.55861 R4 2.53061 0.00000 -0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 -0.00000 0.00000 -0.00000 2.65251 R6 1.84633 0.00000 -0.00000 0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 0.00000 2.53874 R10 2.45141 -0.00000 -0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 0.00000 2.60168 R12 2.50215 -0.00000 -0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 -0.00000 0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 -0.00000 0.00000 2.55655 R15 2.19756 -0.00000 -0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 -0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 -0.00000 0.00000 2.92362 R18 2.90082 -0.00000 -0.00000 0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 -0.00000 0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 -0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 -0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 -0.00000 0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 -0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 -0.00000 0.00000 2.06134 R27 2.06556 0.00000 -0.00000 0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 -0.00000 0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.629930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735722 2.573463 2 9 0 -3.567713 -1.080794 1.756226 3 9 0 -7.015169 -1.102652 -1.407324 4 8 0 -0.869541 0.254825 -1.276634 5 7 0 -2.101406 2.039942 0.701045 6 7 0 1.542114 -1.029971 0.243579 7 7 0 -1.792098 2.733219 -0.416305 8 7 0 -3.458171 3.759799 0.705523 9 7 0 8.625528 0.996996 -1.659486 10 6 0 -1.554067 -0.222833 -0.148143 11 6 0 -0.890937 -1.577613 0.259579 12 6 0 -1.412760 0.801642 1.002525 13 6 0 -3.035296 -0.462276 -0.472182 14 6 0 -0.803690 -2.531204 -0.935088 15 6 0 0.471255 -1.400493 0.875066 16 6 0 -3.968250 -0.876541 0.479100 17 6 0 -3.517116 -0.278020 -1.770391 18 6 0 2.642939 -0.980772 1.068929 19 6 0 -5.306172 -1.098195 0.197465 20 6 0 -4.851314 -0.488166 -2.104645 21 6 0 -3.097122 2.664167 1.351990 22 6 0 2.394493 -1.330961 2.373640 23 6 0 -5.726277 -0.895028 -1.109079 24 6 0 3.935800 -0.567074 0.504066 25 6 0 -2.635836 3.752548 -0.368706 26 6 0 5.120708 -0.612736 1.253600 27 6 0 3.993186 -0.111740 -0.821291 28 6 0 6.326435 -0.211347 0.702652 29 6 0 5.194608 0.291325 -1.382619 30 6 0 6.371495 0.245315 -0.622800 31 6 0 7.614118 0.659730 -1.195117 32 1 0 -1.539171 -2.019391 1.023191 33 1 0 -0.350879 1.020547 1.141924 34 1 0 -1.825743 0.413264 1.933561 35 1 0 -0.142112 -2.116941 -1.697043 36 1 0 -1.792077 -2.691365 -1.373481 37 1 0 -0.407299 -3.498357 -0.614833 38 1 0 -1.043313 1.214361 -1.337384 39 1 0 -2.808361 0.031731 -2.530127 40 1 0 -5.993345 -1.417622 0.971692 41 1 0 -5.213284 -0.341973 -3.116032 42 1 0 -3.514922 2.294132 2.278037 43 1 0 3.077214 -1.367814 3.210360 44 1 0 -2.648495 4.514065 -1.136262 45 1 0 5.108015 -0.972601 2.277352 46 1 0 3.076926 -0.078940 -1.400261 47 1 0 7.237938 -0.251516 1.289539 48 1 0 5.229495 0.643867 -2.408093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741264 4.679047 0.000000 4 O 4.623875 4.273436 6.295122 0.000000 5 N 5.083538 3.605892 6.202111 2.935192 0.000000 6 N 2.562773 5.329261 8.715380 3.126952 4.786322 7 N 5.943741 4.734912 6.555645 2.780955 1.350842 8 N 7.164161 4.954525 6.384339 4.786940 2.190603 9 N 9.356667 12.831969 15.783013 9.531722 11.032994 10 C 3.868400 2.901291 5.673028 1.403647 2.478074 11 C 2.836042 3.106753 6.364776 2.391284 3.840160 12 C 3.680473 2.958961 6.389107 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915304 4.121491 6.391106 2.807659 5.025572 15 C 1.752094 4.146313 7.832276 3.027809 4.299472 16 C 5.225330 1.353957 3.590743 3.736922 3.469905 17 C 6.255218 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249367 9.971245 4.400669 5.636387 19 C 6.528651 2.335011 2.344363 4.866963 4.513538 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965251 3.795997 6.095394 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147148 5.862906 23 C 7.489791 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624600 11.129419 5.190156 6.578996 25 C 7.083944 5.361429 6.620441 4.022213 2.088780 26 C 4.709848 8.715525 12.433827 6.560323 7.713686 27 C 4.973597 8.046729 11.068388 4.897736 6.640127 28 C 6.084224 9.987999 13.536794 7.477764 8.723348 29 C 6.292200 9.408153 12.289119 6.065186 7.786600 30 C 6.770532 10.305638 13.477212 7.270501 8.761466 31 C 8.196128 11.695008 14.736589 8.493708 9.994590 32 H 2.772038 2.352294 6.060888 3.302977 4.110726 33 H 3.292278 3.891146 7.444420 2.589355 2.073134 34 H 3.408392 2.301764 6.355285 3.353323 2.059409 35 H 4.377546 4.973270 6.953534 2.516182 5.183564 36 H 4.786380 3.942320 5.459473 3.088768 5.175385 37 H 3.819858 4.631928 7.073287 3.839013 5.939216 38 H 5.213677 4.605514 6.405974 0.977034 2.440561 39 H 6.462999 4.493011 4.499416 2.319491 3.869518 40 H 6.929777 2.571504 2.608266 5.839984 5.212983 41 H 8.352816 5.195446 2.597134 4.754751 5.470593 42 H 5.868741 3.415435 6.113244 4.877756 2.132966 43 H 2.449011 6.808226 11.101779 6.192168 6.687867 44 H 8.019499 6.365052 7.119608 4.617955 3.129902 45 H 4.442809 8.692039 12.671438 7.061769 7.970942 46 H 4.898033 7.424174 10.143886 3.962485 5.976644 47 H 6.786612 10.847470 14.530952 8.518970 9.634337 48 H 7.114954 9.884679 12.409015 6.215287 8.084422 6 7 8 9 10 6 N 0.000000 7 N 5.070898 0.000000 8 N 6.939606 2.255696 0.000000 9 N 7.609534 10.634232 12.619117 0.000000 10 C 3.223547 2.977719 4.496189 10.363219 0.000000 11 C 2.493973 4.455578 5.939488 10.043631 1.562500 12 C 3.558382 2.426513 3.608686 10.387093 1.547111 13 C 4.667684 3.429264 4.403605 11.811604 1.535048 14 C 3.024194 5.381471 7.022435 10.093716 2.551651 15 C 1.297229 4.886510 6.488278 8.869277 2.556515 16 C 5.517529 4.309031 4.669807 12.910730 2.578575 17 C 5.497027 3.725157 4.736835 12.209904 2.547212 18 C 1.376749 5.972370 7.734896 6.866381 4.435155 19 C 6.848781 5.234994 5.222389 14.210220 3.868332 20 C 6.832542 4.752538 5.280445 13.565734 3.843193 21 C 6.033054 2.198800 1.322379 12.217568 3.600859 22 C 2.313937 6.467526 7.934237 7.778900 4.814402 23 C 7.394417 5.396469 5.486757 14.486442 4.333887 24 C 2.451910 6.674416 8.569318 5.396371 5.539181 25 C 6.379862 1.324081 1.352869 11.665226 4.125836 26 C 3.741733 7.859446 9.644512 4.833329 6.831511 27 C 2.825747 6.459668 8.534793 4.836368 5.589051 28 C 4.875512 8.708221 10.559759 3.510786 7.926304 29 C 4.210826 7.463959 9.553075 3.513664 6.879892 30 C 5.069505 8.536776 10.523230 2.592375 7.953552 31 C 6.464841 9.663478 11.654117 1.162900 9.269881 32 H 3.328823 4.972265 6.097747 10.936931 2.144730 33 H 2.931734 2.727349 4.165239 9.403421 2.158223 34 H 4.035025 3.302301 3.920739 11.067059 2.193609 35 H 2.790006 5.280795 7.162726 9.304274 2.824952 36 H 4.061027 5.508384 6.979659 11.054967 2.766180 37 H 3.260370 6.386675 7.983232 10.143543 3.501704 38 H 3.771061 1.927692 4.060082 9.676646 1.934087 39 H 5.267569 3.577579 4.978974 11.507544 2.704053 40 H 7.580472 6.066835 5.770931 15.048751 4.731674 41 H 7.575997 5.333839 5.874457 13.979524 4.713006 42 H 6.384535 3.228064 2.150396 12.828764 4.008293 43 H 3.357448 7.326757 8.676283 7.751872 5.834320 44 H 7.085302 2.103133 2.148642 11.821469 4.961084 45 H 4.105506 8.282539 9.911902 5.634794 7.129413 46 H 2.441786 5.708222 7.866240 5.657898 4.799438 47 H 5.843153 9.662303 11.438465 3.490120 8.908823 48 H 4.840442 7.591797 9.740594 3.495447 7.202448 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395334 3.840870 4.487819 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674172 4.430587 5.906455 4.277753 2.220351 19 C 4.441622 4.406377 2.451469 4.858862 5.824877 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620231 6.122290 5.429754 22 C 3.914605 4.574180 6.191601 4.755695 2.439139 23 C 5.071456 5.093524 2.798980 5.190299 6.527000 24 C 4.937444 5.543369 7.039902 5.328390 3.582639 25 C 5.643583 3.476210 4.234975 6.569862 6.144495 26 C 6.169193 6.689523 8.337947 6.600710 4.730884 27 C 5.212650 5.777960 7.045872 5.373711 4.116128 28 C 7.358902 7.810967 9.438495 7.674803 5.977200 29 C 6.574466 7.043199 8.314333 6.644286 5.501769 30 C 7.539534 7.971562 9.434568 7.699990 6.305959 31 C 8.913910 9.291626 10.732733 9.006063 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163327 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939887 40 H 5.154345 5.089974 3.427464 5.639893 6.465344 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094102 2.876377 3.923204 6.399908 5.613216 43 H 4.949479 5.453526 7.193322 5.796518 3.499384 44 H 6.491989 4.459096 5.035334 7.285575 6.982856 45 H 6.358056 6.877037 8.610104 6.906321 4.863029 46 H 4.554671 5.167794 6.194154 4.614019 3.703126 47 H 8.300479 8.719295 10.425326 8.649493 6.876041 48 H 7.036415 7.468385 8.560262 6.974965 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638267 6.819228 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749322 4.310698 6.805439 4.513114 4.996270 22 C 6.654343 7.295806 1.373546 8.005633 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910146 7.797606 1.470274 9.262297 9.166514 25 C 4.891070 4.357390 7.234402 5.566054 5.089742 26 C 9.125712 9.157978 2.511751 10.491469 10.523049 27 C 8.103111 7.571861 2.480184 9.406860 8.945047 28 C 10.318575 10.149673 3.780782 11.677297 11.528209 29 C 9.422733 8.738917 3.760231 10.709520 10.101954 30 C 10.458636 9.968724 4.274034 11.783283 11.343954 31 C 11.803152 11.185468 5.703488 13.113485 12.551171 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138073 4.493651 3.601882 5.471380 5.750681 34 H 2.892990 4.130118 4.760257 4.172760 5.125794 35 H 4.573131 3.844173 4.086317 5.594151 4.999563 36 H 3.385465 2.992914 5.344236 4.165925 3.840262 37 H 4.555325 4.623510 4.298516 5.515393 5.570462 38 H 4.028243 2.921369 4.919086 5.086811 4.241245 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673533 4.796429 7.078573 4.364085 5.360506 43 H 7.572298 8.335509 2.219037 8.912429 9.585646 44 H 5.780119 4.911283 7.940742 6.351342 5.550901 45 H 9.253191 9.552987 2.745352 10.620594 10.891502 46 H 7.335031 6.607422 2.664309 8.594647 7.969982 47 H 11.252828 11.181908 4.657736 12.619992 12.558921 48 H 9.759408 8.818149 4.628111 10.991997 10.148709 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063318 8.846822 0.000000 24 C 7.786006 2.540562 9.801302 0.000000 25 C 2.087619 7.659421 5.630181 7.912475 0.000000 26 C 8.847627 3.033577 11.104910 1.402816 9.047185 27 C 7.918413 3.774904 9.755220 1.402566 7.686448 28 C 9.873887 4.416549 12.207278 2.425100 9.858122 29 C 9.047721 4.958017 10.988539 2.425083 8.621134 30 C 9.970223 5.223011 12.161123 2.803999 9.669398 31 C 11.190898 6.628979 13.430965 4.233473 10.738252 32 H 4.946821 4.215609 4.831420 5.688060 6.037825 33 H 3.207408 3.818871 6.134439 4.615519 3.868703 34 H 2.649754 4.587633 5.116977 6.016635 4.136122 35 H 6.394348 4.860307 5.746449 4.886342 6.514141 36 H 6.149232 5.780915 4.332974 6.391117 6.576132 37 H 7.005729 4.634503 5.942485 5.357879 7.589636 38 H 3.681413 5.662938 5.141186 5.599644 3.149105 39 H 4.699355 7.278293 3.375277 7.419475 4.306505 40 H 5.019337 8.504633 2.161953 9.976474 6.308739 41 H 5.786038 9.433603 2.144037 9.841825 5.563824 42 H 1.081225 6.933370 5.151057 8.175985 3.147224 43 H 7.604790 1.080540 9.817460 2.949980 8.465622 44 H 3.132855 8.480299 6.223485 8.477122 1.081300 45 H 9.022564 2.738777 11.351468 2.164044 9.449651 46 H 7.295094 4.034303 8.845743 2.145321 6.955577 47 H 10.738649 5.079315 13.199938 3.408909 10.783030 48 H 9.356943 5.899335 11.139326 3.408914 8.699795 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810709 6.135814 8.077098 7.514727 8.391473 33 H 5.711248 4.899713 6.804193 6.136572 6.993250 34 H 7.054659 6.459471 8.268209 7.765130 8.588242 35 H 6.218216 4.678510 7.157647 5.863377 7.011513 36 H 7.681722 6.358352 8.739053 7.596729 8.708129 37 H 6.509740 5.556624 7.608112 6.806802 7.743848 38 H 6.931568 5.233662 7.778661 6.306005 7.511927 39 H 8.809204 7.014396 9.693010 8.088985 9.378340 40 H 11.146726 10.229903 12.381617 11.559999 12.577640 41 H 11.223119 9.490940 12.155843 10.570242 11.864578 42 H 9.169158 8.471466 10.276749 9.657513 10.504939 43 H 2.928297 4.320988 4.264206 5.322740 5.305430 44 H 9.610206 8.099951 10.308273 8.911033 9.992302 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308618 3.266092 0.000000 34 H 9.947882 2.613179 1.780647 0.000000 35 H 8.253541 3.059570 4.236407 4.734748 0.000000 36 H 9.986899 2.501909 4.709840 4.536120 1.776806 37 H 9.053704 2.480242 4.848697 4.879249 1.774771 38 H 8.676345 4.034271 2.581472 3.457316 3.469739 39 H 10.526382 4.294650 4.527795 4.586460 3.524160 40 H 13.934615 4.494935 6.149070 4.652552 6.469013 41 H 13.009057 5.783252 6.605273 6.127333 5.557052 42 H 11.772409 4.907617 3.594988 2.551402 6.828959 43 H 6.640984 5.149686 4.662029 5.370423 5.916744 44 H 10.962692 6.969927 4.761706 5.188189 7.111025 45 H 4.582913 6.844982 5.921264 7.079253 6.683500 46 H 4.601503 5.562987 4.406974 5.949185 3.821483 47 H 2.673087 8.957342 7.696109 9.110819 8.177079 48 H 2.675442 8.042481 6.624582 8.287311 6.081267 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679206 2.436523 0.000000 40 H 4.977239 6.168503 6.063166 4.950504 0.000000 41 H 4.501198 6.270267 4.793164 2.503317 4.298256 42 H 6.415369 7.181848 4.510657 5.360609 4.650401 43 H 6.817138 5.595815 6.657953 8.339779 9.342866 44 H 7.260024 8.336292 3.674930 4.696780 7.128563 45 H 7.993373 6.720333 7.462437 9.316091 11.186733 46 H 5.525638 4.944607 4.318906 5.993785 9.470378 47 H 9.725519 8.521635 8.810712 10.751661 13.286372 48 H 7.841981 7.221305 6.389053 8.062055 11.900623 41 42 43 44 45 41 H 0.000000 42 H 6.239348 0.000000 43 H 10.478928 7.598377 0.000000 44 H 5.837700 4.163681 9.288346 0.000000 45 H 11.662569 9.220987 2.269549 10.095530 0.000000 46 H 8.469985 7.912889 4.787382 7.344783 4.295206 47 H 13.207959 11.094209 4.716705 11.239967 2.456076 48 H 10.513072 10.057238 6.343989 8.868975 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740789 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383557709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2793 2541. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 -0.000000885 -0.000000637 2 9 0.000000099 -0.000000839 -0.000000242 3 9 -0.000000003 0.000000160 -0.000000185 4 8 -0.000000031 0.000000403 0.000000188 5 7 -0.000000089 -0.000000347 0.000000896 6 7 0.000000088 0.000000037 -0.000000507 7 7 -0.000000154 0.000000034 0.000001120 8 7 -0.000000146 -0.000000510 0.000001561 9 7 -0.000000129 0.000001037 0.000000166 10 6 -0.000000074 -0.000000023 -0.000000034 11 6 0.000000049 -0.000000156 -0.000000572 12 6 -0.000000019 -0.000000479 0.000000379 13 6 -0.000000018 -0.000000015 0.000000029 14 6 0.000000046 0.000000302 -0.000000840 15 6 -0.000000058 -0.000000357 -0.000000399 16 6 0.000000056 -0.000000341 -0.000000309 17 6 0.000000008 0.000000468 0.000000094 18 6 0.000000178 -0.000000312 -0.000000178 19 6 0.000000075 -0.000000340 -0.000000235 20 6 -0.000000036 0.000000539 -0.000000041 21 6 -0.000000131 -0.000000633 0.000001067 22 6 0.000000037 -0.000000771 -0.000000538 23 6 0.000000007 0.000000091 -0.000000000 24 6 0.000000015 0.000000003 -0.000000304 25 6 -0.000000228 0.000000062 0.000001458 26 6 0.000000128 -0.000000206 -0.000000316 27 6 0.000000037 0.000000533 -0.000000182 28 6 0.000000038 0.000000078 -0.000000328 29 6 0.000000009 0.000000777 0.000000025 30 6 -0.000000029 0.000000539 -0.000000047 31 6 -0.000000129 0.000000796 0.000000089 32 1 0.000000156 -0.000000451 -0.000000669 33 1 0.000000002 -0.000000441 0.000000418 34 1 0.000000038 -0.000000789 0.000000236 35 1 0.000000079 0.000000624 -0.000000770 36 1 0.000000101 0.000000408 -0.000000904 37 1 0.000000167 0.000000188 -0.000001246 38 1 -0.000000124 0.000000451 0.000000507 39 1 -0.000000080 0.000000795 0.000000101 40 1 0.000000108 -0.000000656 -0.000000323 41 1 -0.000000082 0.000000886 0.000000033 42 1 -0.000000022 -0.000001008 0.000000947 43 1 0.000000123 -0.000001035 -0.000000603 44 1 -0.000000269 0.000000291 0.000001777 45 1 0.000000111 -0.000000593 -0.000000454 46 1 -0.000000077 0.000000671 -0.000000103 47 1 0.000000020 -0.000000128 -0.000000259 48 1 -0.000000120 0.000001142 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000026 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 18 111 DE= 1.23D-11 DEPred=-2.63D-11 R=-4.67D-01 Trust test=-4.67D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00132 0.00266 0.00315 0.00361 0.00538 Eigenvalues --- 0.00563 0.00953 0.01256 0.01482 0.01532 Eigenvalues --- 0.01805 0.01934 0.02005 0.02054 0.02065 Eigenvalues --- 0.02126 0.02135 0.02161 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02205 0.02231 0.02245 Eigenvalues --- 0.02257 0.02265 0.02281 0.02294 0.02454 Eigenvalues --- 0.02506 0.02596 0.02870 0.03147 0.03893 Eigenvalues --- 0.04869 0.04928 0.05470 0.05610 0.05650 Eigenvalues --- 0.05705 0.05832 0.06312 0.06387 0.06621 Eigenvalues --- 0.06915 0.08080 0.08244 0.09306 0.12407 Eigenvalues --- 0.14457 0.14941 0.15201 0.15969 0.15992 Eigenvalues --- 0.15996 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16052 0.16072 0.16194 0.16763 0.17688 Eigenvalues --- 0.17882 0.18704 0.20122 0.22001 0.22170 Eigenvalues --- 0.22692 0.22914 0.23266 0.24043 0.24100 Eigenvalues --- 0.24501 0.24679 0.24808 0.24970 0.25056 Eigenvalues --- 0.25230 0.25796 0.25822 0.26509 0.27205 Eigenvalues --- 0.27384 0.28357 0.29230 0.29971 0.31049 Eigenvalues --- 0.32411 0.32920 0.34161 0.34456 0.34489 Eigenvalues --- 0.34530 0.34595 0.34827 0.34972 0.35238 Eigenvalues --- 0.35396 0.35411 0.35481 0.35525 0.35568 Eigenvalues --- 0.35620 0.35695 0.35960 0.36017 0.36062 Eigenvalues --- 0.36621 0.41422 0.42150 0.42287 0.42393 Eigenvalues --- 0.43065 0.44216 0.44995 0.45567 0.46411 Eigenvalues --- 0.46621 0.46806 0.47395 0.47596 0.47674 Eigenvalues --- 0.48594 0.49275 0.50024 0.51255 0.52535 Eigenvalues --- 0.53389 0.54194 0.55790 0.56996 0.61181 Eigenvalues --- 0.63449 0.67285 1.26655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.33307431D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32302813D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 -0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 -0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 -0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 -0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D3 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.13223 0.00000 0.00000 -0.00000 -0.00000 3.13223 D5 -2.78680 -0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99324 0.00000 0.00000 -0.00000 -0.00000 -0.99324 D11 1.09057 0.00000 0.00000 -0.00000 -0.00000 1.09057 D12 -3.13076 -0.00000 0.00000 -0.00000 -0.00000 -3.13076 D13 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 D14 -2.09204 -0.00000 0.00000 -0.00000 -0.00000 -2.09204 D15 -0.03018 -0.00000 0.00000 -0.00000 -0.00000 -0.03018 D16 -0.00591 -0.00000 0.00000 -0.00000 -0.00000 -0.00591 D17 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D18 -3.10990 0.00000 0.00000 0.00000 0.00000 -3.10990 D19 0.03819 0.00000 0.00000 0.00000 0.00000 0.03820 D20 -0.00641 0.00000 0.00000 0.00000 0.00000 -0.00641 D21 -3.12213 0.00000 0.00000 0.00000 0.00000 -3.12213 D22 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D23 -3.13358 -0.00000 0.00000 0.00000 0.00000 -3.13358 D24 0.00469 -0.00000 0.00000 0.00000 0.00000 0.00469 D25 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D26 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D27 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D30 -0.90413 0.00000 0.00000 0.00000 0.00000 -0.90413 D31 1.26065 0.00000 0.00000 0.00000 0.00000 1.26065 D32 -2.97321 0.00000 0.00000 0.00000 0.00000 -2.97321 D33 -2.97437 0.00000 0.00000 0.00000 0.00000 -2.97437 D34 -0.80959 0.00000 0.00000 0.00000 0.00000 -0.80959 D35 1.23973 0.00000 0.00000 0.00000 0.00000 1.23973 D36 1.19204 -0.00000 0.00000 0.00000 0.00000 1.19204 D37 -2.92637 0.00000 0.00000 0.00000 0.00000 -2.92637 D38 -0.87704 -0.00000 0.00000 0.00000 0.00000 -0.87704 D39 1.16463 0.00000 0.00000 0.00000 0.00000 1.16463 D40 -0.91979 0.00000 0.00000 0.00000 0.00000 -0.91978 D41 -3.01955 0.00000 0.00000 0.00000 0.00000 -3.01955 D42 -3.06798 0.00000 0.00000 0.00000 0.00000 -3.06798 D43 1.13079 0.00000 0.00000 0.00000 0.00000 1.13079 D44 -0.96897 0.00000 0.00000 0.00000 0.00000 -0.96897 D45 -0.96339 -0.00000 0.00000 0.00000 0.00000 -0.96338 D46 -3.04780 -0.00000 0.00000 0.00000 0.00000 -3.04780 D47 1.13562 -0.00000 0.00000 0.00000 0.00000 1.13562 D48 -3.08662 0.00000 0.00000 0.00000 0.00000 -3.08662 D49 0.06278 0.00000 0.00000 0.00000 0.00000 0.06278 D50 1.13724 0.00000 0.00000 0.00000 0.00000 1.13724 D51 -1.99654 0.00000 0.00000 0.00000 0.00000 -1.99654 D52 -0.97493 -0.00000 0.00000 0.00000 0.00000 -0.97493 D53 2.17448 -0.00000 0.00000 0.00000 0.00000 2.17448 D54 1.12486 0.00000 0.00000 0.00000 0.00000 1.12486 D55 -0.97669 0.00000 0.00000 0.00000 0.00000 -0.97669 D56 -3.06751 0.00000 0.00000 0.00000 0.00000 -3.06751 D57 -1.06891 -0.00000 0.00000 -0.00000 -0.00000 -1.06891 D58 3.11272 -0.00000 0.00000 -0.00000 -0.00000 3.11272 D59 1.02190 -0.00000 0.00000 -0.00000 -0.00000 1.02190 D60 -3.11860 0.00000 0.00000 0.00000 0.00000 -3.11860 D61 1.06304 0.00000 0.00000 0.00000 0.00000 1.06304 D62 -1.02778 0.00000 0.00000 0.00000 0.00000 -1.02778 D63 1.93912 0.00000 0.00000 0.00000 0.00000 1.93913 D64 -1.23011 0.00000 0.00000 -0.00000 -0.00000 -1.23011 D65 -2.16768 0.00000 0.00000 0.00000 0.00000 -2.16768 D66 0.94627 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-0.00000 -0.00000 -0.00892 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13419 -0.00000 0.00000 0.00000 0.00000 -3.13419 D87 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00174 0.00000 0.00000 0.00000 0.00000 0.00175 D89 -3.03674 0.00000 0.00000 0.00001 0.00001 -3.03673 D90 0.10567 0.00000 0.00000 0.00001 0.00001 0.10568 D91 0.11073 0.00000 0.00000 0.00001 0.00001 0.11074 D92 -3.03004 0.00000 0.00000 0.00001 0.00001 -3.03003 D93 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D95 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 -0.00000 0.00000 0.00000 0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 0.00000 0.00000 0.01445 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13070 0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.014896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735719 2.573465 2 9 0 -3.567712 -1.080789 1.756228 3 9 0 -7.015169 -1.102655 -1.407321 4 8 0 -0.869542 0.254824 -1.276636 5 7 0 -2.101407 2.039944 0.701041 6 7 0 1.542114 -1.029969 0.243580 7 7 0 -1.792100 2.733219 -0.416310 8 7 0 -3.458174 3.759799 0.705517 9 7 0 8.625528 0.996997 -1.659484 10 6 0 -1.554067 -0.222833 -0.148144 11 6 0 -0.890936 -1.577611 0.259580 12 6 0 -1.412760 0.801644 1.002523 13 6 0 -3.035296 -0.462277 -0.472181 14 6 0 -0.803689 -2.531204 -0.935086 15 6 0 0.471255 -1.400491 0.875068 16 6 0 -3.968250 -0.876539 0.479101 17 6 0 -3.517116 -0.278023 -1.770390 18 6 0 2.642939 -0.980771 1.068930 19 6 0 -5.306172 -1.098195 0.197468 20 6 0 -4.851314 -0.488171 -2.104644 21 6 0 -3.097123 2.664169 1.351985 22 6 0 2.394493 -1.330960 2.373641 23 6 0 -5.726277 -0.895031 -1.109077 24 6 0 3.935801 -0.567074 0.504067 25 6 0 -2.635840 3.752547 -0.368713 26 6 0 5.120712 -0.612752 1.253596 27 6 0 3.993184 -0.111724 -0.821284 28 6 0 6.326438 -0.211364 0.702647 29 6 0 5.194607 0.291341 -1.382612 30 6 0 6.371495 0.245315 -0.622799 31 6 0 7.614119 0.659730 -1.195115 32 1 0 -1.539171 -2.019389 1.023193 33 1 0 -0.350879 1.020550 1.141920 34 1 0 -1.825741 0.413268 1.933560 35 1 0 -0.142110 -2.116942 -1.697042 36 1 0 -1.792076 -2.691366 -1.373479 37 1 0 -0.407298 -3.498357 -0.614830 38 1 0 -1.043314 1.214360 -1.337388 39 1 0 -2.808362 0.031726 -2.530128 40 1 0 -5.993344 -1.417621 0.971696 41 1 0 -5.213285 -0.341980 -3.116032 42 1 0 -3.514922 2.294134 2.278034 43 1 0 3.077214 -1.367812 3.210362 44 1 0 -2.648500 4.514063 -1.136269 45 1 0 5.108021 -0.972632 2.277343 46 1 0 3.076922 -0.078912 -1.400251 47 1 0 7.237944 -0.251546 1.289531 48 1 0 5.229491 0.643895 -2.408083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623876 4.273435 6.295122 0.000000 5 N 5.083540 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329260 8.715380 3.126953 4.786322 7 N 5.943744 4.734910 6.555645 2.780956 1.350842 8 N 7.164163 4.954522 6.384337 4.786940 2.190603 9 N 9.356667 12.831968 15.783014 9.531723 11.032994 10 C 3.868401 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364775 2.391284 3.840160 12 C 3.680474 2.958960 6.389107 2.405964 1.448624 13 C 5.015977 2.373148 4.138110 2.419064 2.917140 14 C 3.915303 4.121492 6.391106 2.807658 5.025572 15 C 1.752094 4.146313 7.832276 3.027810 4.299473 16 C 5.225330 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249366 9.971245 4.400671 5.636389 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965253 3.795995 6.095393 4.204368 1.343442 22 C 1.713746 5.999306 10.143448 5.147150 5.862908 23 C 7.489790 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624600 11.129420 5.190158 6.578998 25 C 7.083947 5.361427 6.620439 4.022213 2.088780 26 C 4.709848 8.715527 12.433828 6.560328 7.713696 27 C 4.973597 8.046726 11.068388 4.897735 6.640119 28 C 6.084224 9.988000 13.536796 7.477768 8.723357 29 C 6.292199 9.408150 12.289119 6.065184 7.786593 30 C 6.770532 10.305638 13.477213 7.270503 8.761467 31 C 8.196127 11.695007 14.736590 8.493709 9.994590 32 H 2.772038 2.352295 6.060887 3.302977 4.110726 33 H 3.292281 3.891146 7.444420 2.589355 2.073134 34 H 3.408392 2.301764 6.355286 3.353323 2.059409 35 H 4.377545 4.973271 6.953535 2.516182 5.183564 36 H 4.786380 3.942322 5.459473 3.088767 5.175385 37 H 3.819857 4.631929 7.073286 3.839013 5.939216 38 H 5.213679 4.605513 6.405973 0.977035 2.440561 39 H 6.463000 4.493011 4.499416 2.319491 3.869519 40 H 6.929776 2.571504 2.608266 5.839984 5.212982 41 H 8.352816 5.195446 2.597134 4.754751 5.470593 42 H 5.868741 3.415432 6.113243 4.877756 2.132966 43 H 2.449011 6.808225 11.101778 6.192170 6.687869 44 H 8.019501 6.365050 7.119606 4.617956 3.129902 45 H 4.442810 8.692043 12.671440 7.061775 7.970959 46 H 4.898033 7.424169 10.143885 3.962479 5.976627 47 H 6.786612 10.847473 14.530954 8.518976 9.634351 48 H 7.114953 9.884675 12.409015 6.215284 8.084409 6 7 8 9 10 6 N 0.000000 7 N 5.070900 0.000000 8 N 6.939607 2.255696 0.000000 9 N 7.609534 10.634234 12.619119 0.000000 10 C 3.223548 2.977719 4.496189 10.363219 0.000000 11 C 2.493973 4.455579 5.939488 10.043631 1.562500 12 C 3.558382 2.426513 3.608685 10.387092 1.547111 13 C 4.667684 3.429263 4.403603 11.811604 1.535048 14 C 3.024194 5.381471 7.022435 10.093716 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556516 16 C 5.517529 4.309030 4.669805 12.910730 2.578574 17 C 5.497028 3.725157 4.736835 12.209906 2.547212 18 C 1.376749 5.972373 7.734899 6.866381 4.435156 19 C 6.848781 5.234993 5.222386 14.210221 3.868332 20 C 6.832542 4.752537 5.280444 13.565736 3.843193 21 C 6.033054 2.198800 1.322379 12.217568 3.600859 22 C 2.313937 6.467529 7.934240 7.778900 4.814403 23 C 7.394417 5.396468 5.486755 14.486443 4.333887 24 C 2.451910 6.674420 8.569321 5.396371 5.539182 25 C 6.379864 1.324081 1.352869 11.665229 4.125836 26 C 3.741732 7.859458 9.644526 4.833329 6.831515 27 C 2.825748 6.459661 8.534784 4.836368 5.589048 28 C 4.875511 8.708232 10.559771 3.510786 7.926307 29 C 4.210827 7.463952 9.553067 3.513664 6.879890 30 C 5.069505 8.536779 10.523232 2.592375 7.953553 31 C 6.464841 9.663480 11.654119 1.162900 9.269882 32 H 3.328823 4.972265 6.097746 10.936931 2.144730 33 H 2.931734 2.727349 4.165239 9.403420 2.158223 34 H 4.035024 3.302301 3.920739 11.067057 2.193609 35 H 2.790006 5.280795 7.162726 9.304274 2.824952 36 H 4.061027 5.508384 6.979659 11.054967 2.766180 37 H 3.260370 6.386675 7.983231 10.143543 3.501704 38 H 3.771063 1.927692 4.060082 9.676648 1.934087 39 H 5.267570 3.577580 4.978974 11.507546 2.704053 40 H 7.580472 6.066834 5.770928 15.048751 4.731673 41 H 7.575998 5.333840 5.874456 13.979526 4.713006 42 H 6.384535 3.228064 2.150396 12.828763 4.008293 43 H 3.357448 7.326760 8.676285 7.751872 5.834321 44 H 7.085304 2.103133 2.148642 11.821473 4.961084 45 H 4.105505 8.282558 9.911924 5.634794 7.129419 46 H 2.441787 5.708205 7.866221 5.657898 4.799432 47 H 5.843153 9.662319 11.438483 3.490120 8.908827 48 H 4.840443 7.591784 9.740579 3.495447 7.202444 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840871 4.487819 17 C 3.564622 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430588 5.906456 4.277753 2.220352 19 C 4.441622 4.406377 2.451469 4.858863 5.824876 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620230 6.122290 5.429754 22 C 3.914606 4.574182 6.191601 4.755694 2.439139 23 C 5.071455 5.093524 2.798980 5.190300 6.526999 24 C 4.937444 5.543370 7.039903 5.328389 3.582639 25 C 5.643583 3.476210 4.234974 6.569861 6.144496 26 C 6.169192 6.689530 8.337950 6.600705 4.730884 27 C 5.212650 5.777953 7.045870 5.373716 4.116129 28 C 7.358902 7.810973 9.438498 7.674799 5.977200 29 C 6.574466 7.043193 8.314332 6.644290 5.501769 30 C 7.539533 7.971562 9.434569 7.699990 6.305959 31 C 8.913910 9.291625 10.732733 9.006062 7.716908 32 H 1.094751 2.823940 2.626620 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163328 4.173768 3.550876 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939888 40 H 5.154345 5.089974 3.427464 5.639894 6.465344 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094102 2.876377 3.923204 6.399907 5.613215 43 H 4.949479 5.453527 7.193323 5.796518 3.499384 44 H 6.491989 4.459096 5.035333 7.285574 6.982858 45 H 6.358055 6.877049 8.610108 6.906313 4.863028 46 H 4.554672 5.167779 6.194150 4.614028 3.703127 47 H 8.300479 8.719304 10.425330 8.649487 6.876041 48 H 7.036416 7.468374 8.560259 6.974972 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749320 4.310698 6.805441 4.513113 4.996270 22 C 6.654343 7.295807 1.373546 8.005632 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910146 7.797607 1.470274 9.262297 9.166515 25 C 4.891068 4.357390 7.234406 5.566051 5.089742 26 C 9.125714 9.157981 2.511751 10.491471 10.523051 27 C 8.103109 7.571860 2.480184 9.406859 8.945047 28 C 10.318577 10.149676 3.780782 11.677298 11.528211 29 C 9.422731 8.738917 3.760231 10.709519 10.101955 30 C 10.458636 9.968726 4.274034 11.783283 11.343955 31 C 11.803152 11.185469 5.703488 13.113485 12.551173 32 H 2.739081 3.840407 4.309393 3.964936 4.806067 33 H 4.138073 4.493651 3.601883 5.471380 5.750681 34 H 2.892991 4.130119 4.760256 4.172761 5.125795 35 H 4.573132 3.844173 4.086317 5.594152 4.999564 36 H 3.385467 2.992913 5.344236 4.165926 3.840262 37 H 4.555325 4.623509 4.298515 5.515394 5.570462 38 H 4.028243 2.921369 4.919089 5.086811 4.241245 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841985 2.166063 8.924249 3.399966 1.084112 42 H 3.673532 4.796430 7.078573 4.364084 5.360506 43 H 7.572297 8.335510 2.219036 8.912428 9.585646 44 H 5.780117 4.911282 7.940746 6.351339 5.550899 45 H 9.253194 9.552990 2.745352 10.620596 10.891505 46 H 7.335027 6.607420 2.664310 8.594644 7.969981 47 H 11.252831 11.181911 4.657736 12.619994 12.558924 48 H 9.759405 8.818148 4.628111 10.991995 10.148709 21 22 23 24 25 21 C 0.000000 22 C 6.867509 0.000000 23 C 5.063317 8.846822 0.000000 24 C 7.786007 2.540562 9.801303 0.000000 25 C 2.087619 7.659425 5.630179 7.912479 0.000000 26 C 8.847638 3.033577 11.104912 1.402816 9.047199 27 C 7.918405 3.774903 9.755220 1.402566 7.686440 28 C 9.873896 4.416549 12.207280 2.425100 9.858135 29 C 9.047713 4.958017 10.988539 2.425083 8.621127 30 C 9.970224 5.223011 12.161124 2.803999 9.669401 31 C 11.190898 6.628979 13.430966 4.233473 10.738255 32 H 4.946820 4.215609 4.831419 5.688060 6.037825 33 H 3.207408 3.818874 6.134439 4.615520 3.868703 34 H 2.649754 4.587633 5.116978 6.016634 4.136122 35 H 6.394348 4.860307 5.746450 4.886341 6.514142 36 H 6.149232 5.780914 4.332974 6.391116 6.576131 37 H 7.005729 4.634501 5.942484 5.357878 7.589636 38 H 3.681413 5.662941 5.141186 5.599647 3.149105 39 H 4.699356 7.278294 3.375277 7.419477 4.306505 40 H 5.019334 8.504632 2.161953 9.976473 6.308737 41 H 5.786039 9.433603 2.144037 9.841827 5.563823 42 H 1.081225 6.933371 5.151056 8.175986 3.147224 43 H 7.604792 1.080540 9.817460 2.949980 8.465626 44 H 3.132855 8.480303 6.223483 8.477127 1.081300 45 H 9.022582 2.738778 11.351470 2.164044 9.449672 46 H 7.295076 4.034302 8.845742 2.145321 6.955559 47 H 10.738664 5.079316 13.199940 3.408909 10.783049 48 H 9.356929 5.899334 11.139325 3.408914 8.699780 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810708 6.135815 8.077098 7.514727 8.391472 33 H 5.711257 4.899704 6.804200 6.136564 6.993249 34 H 7.054664 6.459464 8.268213 7.765124 8.588240 35 H 6.218211 4.678516 7.157643 5.863381 7.011513 36 H 7.681718 6.358357 8.739049 7.596733 8.708129 37 H 6.509733 5.556631 7.608106 6.806808 7.743848 38 H 6.931577 5.233658 7.778668 6.306002 7.511930 39 H 8.809207 7.014396 9.693013 8.088986 9.378342 40 H 11.146727 10.229901 12.381618 11.559998 12.577639 41 H 11.223121 9.490940 12.155845 10.570243 11.864580 42 H 9.169168 8.471457 10.276757 9.657505 10.504939 43 H 2.928298 4.320987 4.264207 5.322739 5.305430 44 H 9.610221 8.099944 10.308288 8.911026 9.992306 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308617 3.266093 0.000000 34 H 9.947880 2.613180 1.780647 0.000000 35 H 8.253540 3.059570 4.236406 4.734748 0.000000 36 H 9.986899 2.501909 4.709840 4.536120 1.776806 37 H 9.053703 2.480242 4.848698 4.879249 1.774771 38 H 8.676348 4.034271 2.581471 3.457316 3.469739 39 H 10.526384 4.294649 4.527795 4.586461 3.524160 40 H 13.934615 4.494934 6.149070 4.652553 6.469014 41 H 13.009060 5.783251 6.605273 6.127334 5.557053 42 H 11.772408 4.907617 3.594989 2.551402 6.828959 43 H 6.640983 5.149686 4.662032 5.370422 5.916743 44 H 10.962696 6.969927 4.761706 5.188189 7.111025 45 H 4.582913 6.844980 5.921279 7.079263 6.683491 46 H 4.601503 5.562989 4.406957 5.949172 3.821495 47 H 2.673087 8.957341 7.696119 9.110826 8.177073 48 H 2.675442 8.042482 6.624569 8.287301 6.081275 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810021 0.000000 39 H 3.128243 4.679205 2.436523 0.000000 40 H 4.977241 6.168503 6.063166 4.950504 0.000000 41 H 4.501197 6.270266 4.793164 2.503317 4.298257 42 H 6.415369 7.181848 4.510657 5.360610 4.650400 43 H 6.817138 5.595814 6.657956 8.339780 9.342865 44 H 7.260023 8.336291 3.674930 4.696780 7.128560 45 H 7.993365 6.720320 7.462449 9.316095 11.186735 46 H 5.525647 4.944621 4.318895 5.993783 9.470375 47 H 9.725513 8.521625 8.810722 10.751665 13.286374 48 H 7.841988 7.221316 6.389046 8.062055 11.900621 41 42 43 44 45 41 H 0.000000 42 H 6.239349 0.000000 43 H 10.478929 7.598378 0.000000 44 H 5.837699 4.163681 9.288350 0.000000 45 H 11.662571 9.221004 2.269553 10.095553 0.000000 46 H 8.469985 7.912872 4.787380 7.344765 4.295206 47 H 13.207962 11.094222 4.716706 11.239987 2.456076 48 H 10.513073 10.057223 6.343988 8.868960 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383382622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. 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 1451 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000325 -0.000000864 -0.000000688 2 9 0.000000087 -0.000000831 -0.000000291 3 9 -0.000000029 0.000000162 -0.000000195 4 8 -0.000000023 0.000000404 0.000000171 5 7 -0.000000069 -0.000000396 0.000000891 6 7 0.000000092 0.000000057 -0.000000605 7 7 -0.000000171 0.000000012 0.000001150 8 7 -0.000000134 -0.000000480 0.000001509 9 7 -0.000000078 0.000001044 0.000000146 10 6 -0.000000077 -0.000000011 -0.000000023 11 6 0.000000065 -0.000000116 -0.000000573 12 6 -0.000000027 -0.000000427 0.000000389 13 6 -0.000000040 -0.000000036 0.000000060 14 6 0.000000068 0.000000302 -0.000000843 15 6 -0.000000130 -0.000000421 -0.000000318 16 6 0.000000095 -0.000000355 -0.000000242 17 6 0.000000001 0.000000471 0.000000071 18 6 0.000000263 -0.000000315 -0.000000011 19 6 0.000000094 -0.000000343 -0.000000212 20 6 -0.000000024 0.000000549 -0.000000070 21 6 -0.000000096 -0.000000641 0.000001043 22 6 -0.000000015 -0.000000784 -0.000000605 23 6 -0.000000001 0.000000088 -0.000000014 24 6 -0.000000028 -0.000000001 -0.000000326 25 6 -0.000000246 0.000000090 0.000001484 26 6 0.000000176 -0.000000183 -0.000000303 27 6 0.000000071 0.000000535 -0.000000238 28 6 0.000000052 0.000000151 -0.000000451 29 6 0.000000132 0.000000749 0.000000084 30 6 0.000000043 0.000000560 -0.000000061 31 6 -0.000000369 0.000000722 0.000000192 32 1 0.000000140 -0.000000451 -0.000000661 33 1 -0.000000006 -0.000000454 0.000000413 34 1 0.000000042 -0.000000796 0.000000233 35 1 0.000000078 0.000000625 -0.000000767 36 1 0.000000092 0.000000411 -0.000000906 37 1 0.000000168 0.000000189 -0.000001244 38 1 -0.000000114 0.000000455 0.000000500 39 1 -0.000000083 0.000000802 0.000000098 40 1 0.000000098 -0.000000660 -0.000000321 41 1 -0.000000085 0.000000888 0.000000039 42 1 -0.000000044 -0.000001030 0.000000982 43 1 0.000000124 -0.000001029 -0.000000618 44 1 -0.000000262 0.000000281 0.000001779 45 1 0.000000089 -0.000000565 -0.000000446 46 1 -0.000000083 0.000000644 -0.000000101 47 1 -0.000000026 -0.000000108 -0.000000257 48 1 -0.000000138 0.000001105 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001779 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000048 Search for a local minimum. Step number 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 18 112 DE= 2.68D-11 DEPred=-1.01D-12 R=-2.64D+01 Trust test=-2.64D+01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00110 0.00234 0.00347 0.00356 0.00541 Eigenvalues --- 0.00601 0.00954 0.01298 0.01482 0.01544 Eigenvalues --- 0.01804 0.01935 0.02002 0.02054 0.02065 Eigenvalues --- 0.02126 0.02134 0.02160 0.02165 0.02178 Eigenvalues --- 0.02193 0.02201 0.02204 0.02231 0.02245 Eigenvalues --- 0.02258 0.02266 0.02287 0.02298 0.02460 Eigenvalues --- 0.02506 0.02598 0.02873 0.03149 0.03894 Eigenvalues --- 0.04865 0.04930 0.05481 0.05613 0.05668 Eigenvalues --- 0.05723 0.05831 0.06316 0.06411 0.06617 Eigenvalues --- 0.06909 0.08071 0.08252 0.09307 0.12418 Eigenvalues --- 0.14466 0.14885 0.15304 0.15972 0.15992 Eigenvalues --- 0.15994 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16052 0.16071 0.16202 0.16774 0.17685 Eigenvalues --- 0.17913 0.18707 0.19970 0.22003 0.22205 Eigenvalues --- 0.22705 0.22974 0.23281 0.24044 0.24118 Eigenvalues --- 0.24520 0.24680 0.24824 0.24975 0.25060 Eigenvalues --- 0.25231 0.25792 0.25825 0.26557 0.27229 Eigenvalues --- 0.27420 0.28377 0.29223 0.29973 0.31033 Eigenvalues --- 0.32386 0.32879 0.34137 0.34460 0.34487 Eigenvalues --- 0.34531 0.34587 0.34808 0.34976 0.35231 Eigenvalues --- 0.35396 0.35412 0.35481 0.35525 0.35574 Eigenvalues --- 0.35624 0.35706 0.35963 0.36006 0.36058 Eigenvalues --- 0.36635 0.41415 0.42165 0.42337 0.42398 Eigenvalues --- 0.43072 0.44340 0.45032 0.45586 0.46385 Eigenvalues --- 0.46633 0.46920 0.47408 0.47593 0.47675 Eigenvalues --- 0.48602 0.49265 0.50065 0.51308 0.52545 Eigenvalues --- 0.53395 0.54272 0.55831 0.56989 0.61192 Eigenvalues --- 0.63392 0.67344 1.26625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.39134828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10008805D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05990 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05024 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 0.00000 0.00000 1.93259 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 -0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 0.00000 0.00000 -0.00000 -0.00000 2.02875 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10984 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 -0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 -0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 -0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07318 0.00000 0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A73 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.12352 0.00000 0.00000 0.00001 0.00001 3.12353 D3 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13223 -0.00000 0.00000 0.00001 0.00001 3.13225 D5 -2.78680 0.00000 0.00000 -0.00001 -0.00001 -2.78682 D6 -0.70751 -0.00000 0.00000 -0.00002 -0.00002 -0.70753 D7 1.41694 -0.00000 0.00000 -0.00001 -0.00001 1.41693 D8 3.10924 0.00000 0.00000 -0.00001 -0.00001 3.10923 D9 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99324 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 3.13657 D120 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000517 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-3.518118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735699 2.573457 2 9 0 -3.567716 -1.080806 1.756214 3 9 0 -7.015157 -1.102654 -1.407353 4 8 0 -0.869539 0.254864 -1.276618 5 7 0 -2.101424 2.039941 0.701087 6 7 0 1.542121 -1.029967 0.243570 7 7 0 -1.792126 2.733239 -0.416252 8 7 0 -3.458227 3.759768 0.705580 9 7 0 8.625552 0.996919 -1.659511 10 6 0 -1.554068 -0.222816 -0.148138 11 6 0 -0.890931 -1.577599 0.259565 12 6 0 -1.412766 0.801643 1.002547 13 6 0 -3.035293 -0.462262 -0.472184 14 6 0 -0.803679 -2.531172 -0.935115 15 6 0 0.471259 -1.400483 0.875056 16 6 0 -3.968249 -0.876542 0.479088 17 6 0 -3.517108 -0.277995 -1.770394 18 6 0 2.642944 -0.980763 1.068924 19 6 0 -5.306168 -1.098203 0.197445 20 6 0 -4.851303 -0.488147 -2.104656 21 6 0 -3.097160 2.664134 1.352033 22 6 0 2.394491 -1.330943 2.373636 23 6 0 -5.726268 -0.895025 -1.109099 24 6 0 3.935808 -0.567076 0.504061 25 6 0 -2.635886 3.752549 -0.368644 26 6 0 5.120697 -0.612627 1.253634 27 6 0 3.993219 -0.111866 -0.821338 28 6 0 6.326427 -0.211258 0.702679 29 6 0 5.194645 0.291178 -1.382671 30 6 0 6.371511 0.245275 -0.622816 31 6 0 7.614139 0.659669 -1.195137 32 1 0 -1.539166 -2.019390 1.023170 33 1 0 -0.350886 1.020554 1.141941 34 1 0 -1.825739 0.413250 1.933580 35 1 0 -0.142105 -2.116894 -1.697066 36 1 0 -1.792065 -2.691335 -1.373509 37 1 0 -0.407280 -3.498326 -0.614875 38 1 0 -1.043327 1.214398 -1.337360 39 1 0 -2.808353 0.031768 -2.530125 40 1 0 -5.993342 -1.417642 0.971666 41 1 0 -5.213269 -0.341945 -3.116044 42 1 0 -3.514955 2.294075 2.278073 43 1 0 3.077209 -1.367803 3.210358 44 1 0 -2.648556 4.514078 -1.136188 45 1 0 5.107986 -0.972383 2.277424 46 1 0 3.076974 -0.079147 -1.400336 47 1 0 7.237914 -0.251340 1.289598 48 1 0 5.229550 0.643622 -2.408179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741260 4.679046 0.000000 4 O 4.623862 4.273434 6.295122 0.000000 5 N 5.083512 3.605879 6.202111 2.935192 0.000000 6 N 2.562773 5.329269 8.715379 3.126958 4.786343 7 N 5.943721 4.734898 6.555639 2.780959 1.350842 8 N 7.164136 4.954490 6.384307 4.786937 2.190603 9 N 9.356669 12.831987 15.783015 9.531737 11.033056 10 C 3.868389 2.901290 5.673027 1.403647 2.478073 11 C 2.836044 3.106757 6.364772 2.391283 3.840160 12 C 3.680448 2.958959 6.389111 2.405962 1.448623 13 C 5.015968 2.373147 4.138111 2.419064 2.917138 14 C 3.915316 4.121494 6.391098 2.807661 5.025572 15 C 1.752095 4.146318 7.832274 3.027807 4.299474 16 C 5.225325 1.353957 3.590742 3.736922 3.469898 17 C 6.255210 3.617185 3.612230 2.745428 3.672221 18 C 2.539674 6.249374 9.971244 4.400668 5.636398 19 C 6.528648 2.335011 2.344363 4.866963 4.513533 20 C 7.397156 4.111588 2.355019 4.134266 4.671751 21 C 5.965224 3.795966 6.095375 4.204364 1.343442 22 C 1.713745 5.999308 10.143444 5.147138 5.862894 23 C 7.489786 3.592197 1.339141 4.993809 5.003028 24 C 3.981609 7.624610 11.129420 5.190160 6.579022 25 C 7.083923 5.361404 6.620418 4.022213 2.088780 26 C 4.709849 8.715520 12.433821 6.560308 7.713654 27 C 4.973599 8.046760 11.068397 4.897773 6.640235 28 C 6.084226 9.987998 13.536790 7.477755 8.723335 29 C 6.292202 9.408183 12.289127 6.065220 7.786709 30 C 6.770534 10.305654 13.477214 7.270513 8.761517 31 C 8.196129 11.695024 14.736591 8.493721 9.994647 32 H 2.772043 2.352299 6.060885 3.302977 4.110722 33 H 3.292257 3.891149 7.444422 2.589346 2.073134 34 H 3.408360 2.301770 6.355301 3.353323 2.059409 35 H 4.377558 4.973272 6.953521 2.516183 5.183565 36 H 4.786389 3.942322 5.459463 3.088775 5.175386 37 H 3.819877 4.631935 7.073281 3.839014 5.939216 38 H 5.213666 4.605507 6.405964 0.977034 2.440564 39 H 6.462991 4.493012 4.499415 2.319494 3.869527 40 H 6.929776 2.571505 2.608266 5.839984 5.212976 41 H 8.352809 5.195446 2.597134 4.754751 5.470599 42 H 5.868707 3.415398 6.113226 4.877749 2.132965 43 H 2.449008 6.808225 11.101775 6.192158 6.687854 44 H 8.019480 6.365027 7.119580 4.617957 3.129903 45 H 4.442811 8.692021 12.671430 7.061739 7.970855 46 H 4.898035 7.424219 10.143901 3.962554 5.976815 47 H 6.786613 10.847460 14.530943 8.518950 9.634290 48 H 7.114956 9.884721 12.409028 6.215341 8.084580 6 7 8 9 10 6 N 0.000000 7 N 5.070926 0.000000 8 N 6.939633 2.255696 0.000000 9 N 7.609532 10.634308 12.619220 0.000000 10 C 3.223556 2.977720 4.496180 10.363236 0.000000 11 C 2.493973 4.455581 5.939480 10.043627 1.562501 12 C 3.558398 2.426513 3.608685 10.387132 1.547112 13 C 4.667688 3.429258 4.403583 11.811615 1.535047 14 C 3.024185 5.381474 7.022424 10.093689 2.551652 15 C 1.297229 4.886516 6.488280 8.869276 2.556516 16 C 5.517534 4.309020 4.669774 12.910743 2.578574 17 C 5.497027 3.725157 4.736818 12.209909 2.547212 18 C 1.376750 5.972387 7.734917 6.866381 4.435158 19 C 6.848784 5.234984 5.222353 14.210230 3.868331 20 C 6.832540 4.752536 5.280423 13.565736 3.843192 21 C 6.033075 2.198799 1.322379 12.217650 3.600850 22 C 2.313936 6.467519 7.934234 7.778903 4.814395 23 C 7.394417 5.396462 5.486727 14.486447 4.333887 24 C 2.451910 6.674450 8.569361 5.396371 5.539189 25 C 6.379891 1.324081 1.352869 11.665325 4.125831 26 C 3.741738 7.859418 9.644488 4.833328 6.831500 27 C 2.825742 6.459793 8.534933 4.836367 5.589087 28 C 4.875515 8.708213 10.559759 3.510785 7.926299 29 C 4.210822 7.464087 9.553225 3.513663 6.879926 30 C 5.069504 8.536838 10.523310 2.592374 7.953567 31 C 6.464839 9.663549 11.654211 1.162900 9.269897 32 H 3.328823 4.972263 6.097732 10.936927 2.144729 33 H 2.931754 2.727348 4.165246 9.403463 2.158221 34 H 4.035033 3.302301 3.920738 11.067089 2.193612 35 H 2.790000 5.280800 7.162719 9.304249 2.824952 36 H 4.061020 5.508388 6.979645 11.054943 2.766183 37 H 3.260351 6.386678 7.983221 10.143498 3.501705 38 H 3.771081 1.927698 4.060081 9.676688 1.934086 39 H 5.267569 3.577586 4.978967 11.507548 2.704054 40 H 7.580476 6.066823 5.770891 15.048763 4.731673 41 H 7.575993 5.333840 5.874439 13.979521 4.713005 42 H 6.384550 3.228063 2.150397 12.828838 4.008281 43 H 3.357448 7.326750 8.676279 7.751880 5.834313 44 H 7.085333 2.103133 2.148642 11.821581 4.961080 45 H 4.105517 8.282455 9.911809 5.634791 7.129387 46 H 2.441774 5.708421 7.866448 5.657898 4.799499 47 H 5.843158 9.662260 11.438423 3.490119 8.908807 48 H 4.840435 7.591984 9.740808 3.495447 7.202498 11 12 13 14 15 11 C 0.000000 12 C 2.546591 0.000000 13 C 2.525415 2.530786 0.000000 14 C 1.531070 3.902970 3.078116 0.000000 15 C 1.505245 2.900889 3.871849 2.486090 0.000000 16 C 3.163788 3.101743 1.395333 3.840869 4.487821 17 C 3.564619 3.644595 1.396942 3.624527 4.915837 18 C 3.674173 4.430593 5.906456 4.277750 2.220353 19 C 4.441621 4.406380 2.451469 4.858858 5.824877 20 C 4.739303 4.810593 2.442033 4.682418 6.167715 21 C 4.904409 2.535389 3.620214 6.122280 5.429754 22 C 3.914605 4.574168 6.191595 4.755699 2.439139 23 C 5.071453 5.093529 2.798981 5.190293 6.526998 24 C 4.937444 5.543386 7.039907 5.328381 3.582640 25 C 5.643580 3.476210 4.234959 6.569858 6.144500 26 C 6.169199 6.689495 8.337939 6.600732 4.730889 27 C 5.212643 5.778038 7.045896 5.373659 4.116125 28 C 7.358906 7.810953 9.438490 7.674815 5.977204 29 C 6.574459 7.043275 8.314357 6.644235 5.501766 30 C 7.539532 7.971594 9.434578 7.699970 6.305959 31 C 8.913907 9.291662 10.732743 9.006038 7.716907 32 H 1.094751 2.823938 2.626619 2.153542 2.108741 33 H 2.796540 1.093134 3.465572 4.139317 2.570714 34 H 2.763995 1.090055 2.831474 4.235993 3.112282 35 H 2.163328 4.173769 3.550870 1.090814 2.739576 36 H 2.172414 4.241510 2.706801 1.093046 3.441653 37 H 2.165123 4.702849 4.018022 1.093194 2.718947 38 H 3.220037 2.404582 2.743655 3.774722 3.745177 39 H 3.748191 3.875583 2.128541 3.623732 4.939884 40 H 5.154345 5.089976 3.427464 5.639891 6.465346 41 H 5.621759 5.719651 3.427543 5.384575 7.025898 42 H 5.094088 2.876373 3.923185 6.399891 5.613209 43 H 4.949478 5.453512 7.193316 5.796522 3.499383 44 H 6.491988 4.459097 5.035318 7.285572 6.982863 45 H 6.358070 6.876968 8.610085 6.906375 4.863039 46 H 4.554657 5.167920 6.194194 4.613927 3.703119 47 H 8.300486 8.719257 10.425313 8.649520 6.876046 48 H 7.036404 7.468493 8.560297 6.974890 6.131830 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638271 6.819226 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757964 1.391392 8.153405 2.424611 0.000000 21 C 3.749295 4.310688 6.805455 4.513089 4.996258 22 C 6.654341 7.295799 1.373545 8.005631 8.559610 23 C 2.369243 2.387138 8.648401 1.387380 1.386452 24 C 7.910153 7.797607 1.470274 9.262302 9.166513 25 C 4.891046 4.357378 7.234424 5.566027 5.089726 26 C 9.125706 9.157969 2.511753 10.491464 10.523040 27 C 8.103135 7.571876 2.480184 9.406879 8.945057 28 C 10.318573 10.149666 3.780783 11.677294 11.528202 29 C 9.422757 8.738932 3.760231 10.709539 10.101964 30 C 10.458647 9.968728 4.274034 11.783291 11.343955 31 C 11.803164 11.185472 5.703488 13.113494 12.551173 32 H 2.739083 3.840405 4.309394 3.964936 4.806064 33 H 4.138075 4.493650 3.601891 5.471383 5.750681 34 H 2.893002 4.130130 4.760255 4.172774 5.125808 35 H 4.573128 3.844161 4.086318 5.594145 4.999549 36 H 3.385464 2.992908 5.344234 4.165920 3.840254 37 H 4.555328 4.623504 4.298508 5.515393 5.570455 38 H 4.028235 2.921361 4.919098 5.086803 4.241236 39 H 3.350485 1.084195 6.610220 3.867241 2.150577 40 H 2.153236 3.866448 8.647876 1.083359 3.410567 41 H 3.841984 2.166062 8.924244 3.399966 1.084113 42 H 3.673504 4.796419 7.078582 4.364058 5.360494 43 H 7.572295 8.335501 2.219037 8.912426 9.585639 44 H 5.780094 4.911270 7.940766 6.351313 5.550881 45 H 9.253175 9.552971 2.745355 10.620581 10.891489 46 H 7.335069 6.607450 2.664309 8.594676 7.970001 47 H 11.252817 11.181894 4.657737 12.619983 12.558910 48 H 9.759443 8.818173 4.628111 10.992024 10.148725 21 22 23 24 25 21 C 0.000000 22 C 6.867499 0.000000 23 C 5.063299 8.846818 0.000000 24 C 7.786039 2.540564 9.801304 0.000000 25 C 2.087619 7.659418 5.630159 7.912518 0.000000 26 C 8.847599 3.033576 11.104905 1.402817 9.047161 27 C 7.918534 3.774909 9.755233 1.402567 7.686590 28 C 9.873881 4.416550 12.207274 2.425101 9.858121 29 C 9.047848 4.958022 10.988552 2.425083 8.621285 30 C 9.970287 5.223014 12.161127 2.803999 9.669476 31 C 11.190973 6.628982 13.430969 4.233473 10.738343 32 H 4.946807 4.215610 4.831418 5.688060 6.037816 33 H 3.207416 3.818861 6.134441 4.615539 3.868707 34 H 2.649753 4.587613 5.116992 6.016643 4.136121 35 H 6.394340 4.860314 5.746438 4.886335 6.514140 36 H 6.149220 5.780918 4.332967 6.391110 6.576126 37 H 7.005719 4.634508 5.942481 5.357860 7.589632 38 H 3.681412 5.662935 5.141178 5.599666 3.149106 39 H 4.699352 7.278285 3.375277 7.419475 4.306502 40 H 5.019307 8.504633 2.161952 9.976480 6.308710 41 H 5.786030 9.433595 2.144037 9.841822 5.563811 42 H 1.081225 6.933357 5.151038 8.176013 3.147225 43 H 7.604782 1.080540 9.817456 2.949983 8.465619 44 H 3.132855 8.480298 6.223459 8.477169 1.081300 45 H 9.022473 2.738773 11.351457 2.164045 9.449561 46 H 7.295276 4.034308 8.845765 2.145320 6.955792 47 H 10.738605 5.079314 13.199928 3.408909 10.782988 48 H 9.357124 5.899341 11.139345 3.408915 8.700013 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413138 1.402638 1.401606 0.000000 31 C 3.719203 3.721029 2.453247 2.454568 1.429474 32 H 6.810717 6.135807 8.077104 7.514719 8.391471 33 H 5.711214 4.899804 6.804176 6.136658 6.993286 34 H 7.054624 6.459535 8.268188 7.765193 8.588264 35 H 6.218242 4.678455 7.157662 5.863323 7.011494 36 H 7.681743 6.358307 8.739065 7.596683 8.708111 37 H 6.509770 5.556539 7.608125 6.806719 7.743812 38 H 6.931555 5.233741 7.778658 6.306083 7.511963 39 H 8.809194 7.014411 9.693002 8.089000 9.378343 40 H 11.146722 10.229922 12.381617 11.560019 12.577649 41 H 11.223110 9.490945 12.155834 10.570246 11.864575 42 H 9.169127 8.471575 10.276739 9.657628 10.504997 43 H 2.928294 4.320998 4.264208 5.322751 5.305438 44 H 9.610184 8.100102 10.308276 8.911197 9.992389 45 H 1.085234 3.403751 2.131603 3.873034 3.389775 46 H 3.391896 1.084350 3.872863 2.149880 3.400553 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791896 0.000000 33 H 8.308657 3.266095 0.000000 34 H 9.947908 2.613180 1.780647 0.000000 35 H 8.253517 3.059570 4.236406 4.734749 0.000000 36 H 9.986877 2.501907 4.709842 4.536124 1.776806 37 H 9.053661 2.480244 4.848697 4.879250 1.774771 38 H 8.676385 4.034270 2.581469 3.457319 3.469740 39 H 10.526385 4.294647 4.527794 4.586472 3.524147 40 H 13.934626 4.494935 6.149074 4.652565 6.469008 41 H 13.009055 5.783247 6.605272 6.127347 5.557036 42 H 11.772477 4.907597 3.594995 2.551398 6.828946 43 H 6.640991 5.149687 4.662020 5.370401 5.916750 44 H 10.962793 6.969920 4.761709 5.188189 7.111025 45 H 4.582911 6.844998 5.921182 7.079177 6.683557 46 H 4.601502 5.562973 4.407123 5.949289 3.821378 47 H 2.673086 8.957350 7.696064 9.110774 8.177111 48 H 2.675442 8.042469 6.624704 8.287403 6.081185 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810022 0.000000 39 H 3.128241 4.679199 2.436518 0.000000 40 H 4.977235 6.168505 6.063158 4.950504 0.000000 41 H 4.501189 6.270257 4.793156 2.503315 4.298256 42 H 6.415350 7.181832 4.510654 5.360605 4.650370 43 H 6.817140 5.595820 6.657950 8.339771 9.342865 44 H 7.260019 8.336289 3.674932 4.696776 7.128530 45 H 7.993423 6.720412 7.462393 9.316075 11.186722 46 H 5.525558 4.944468 4.319039 5.993813 9.470406 47 H 9.725546 8.521674 8.810689 10.751647 13.286365 48 H 7.841911 7.221186 6.389165 8.062079 11.900650 41 42 43 44 45 41 H 0.000000 42 H 6.239341 0.000000 43 H 10.478920 7.598364 0.000000 44 H 5.837683 4.163681 9.288346 0.000000 45 H 11.662558 9.220893 2.269533 10.095442 0.000000 46 H 8.469997 7.913053 4.787393 7.345010 4.295206 47 H 13.207947 11.094162 4.716702 11.239926 2.456074 48 H 10.513082 10.057402 6.344002 8.869213 4.957935 46 47 48 46 H 0.000000 47 H 4.957703 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740800 0.0627391 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383108841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000000 -0.000003 0.000000 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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 495 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000398 -0.000001045 -0.000000953 2 9 0.000000109 -0.000000813 -0.000000168 3 9 -0.000000194 0.000000128 -0.000000181 4 8 -0.000000179 0.000000358 -0.000000176 5 7 -0.000000888 -0.000000194 0.000000818 6 7 -0.000000128 -0.000000286 0.000000242 7 7 0.000000203 0.000000246 0.000000689 8 7 -0.000000030 -0.000000485 0.000001389 9 7 -0.000000360 0.000000947 0.000000285 10 6 0.000000452 -0.000000266 0.000000524 11 6 0.000000202 0.000000073 -0.000000318 12 6 0.000000199 -0.000000468 -0.000000030 13 6 -0.000000091 0.000000169 -0.000000753 14 6 0.000000156 0.000000086 -0.000001066 15 6 0.000000641 0.000000053 -0.000000601 16 6 0.000000061 -0.000000529 0.000000355 17 6 -0.000000109 0.000000553 -0.000000031 18 6 -0.000000350 -0.000000082 -0.000001142 19 6 -0.000000398 -0.000000324 -0.000000459 20 6 -0.000000412 0.000000383 0.000000210 21 6 0.000000359 -0.000000769 0.000001332 22 6 0.000000440 -0.000000745 -0.000000225 23 6 0.000000691 0.000000317 -0.000000363 24 6 0.000000274 -0.000000026 -0.000000282 25 6 -0.000000280 -0.000000296 0.000001809 26 6 0.000000139 -0.000000119 -0.000000558 27 6 -0.000000304 0.000000493 -0.000000040 28 6 -0.000000438 -0.000000170 0.000000083 29 6 -0.000000109 0.000000732 0.000000184 30 6 -0.000000017 0.000000573 -0.000000179 31 6 0.000000514 0.000001067 -0.000000277 32 1 0.000000183 -0.000000542 -0.000000595 33 1 -0.000000094 -0.000000307 0.000000523 34 1 -0.000000151 -0.000000939 0.000000278 35 1 -0.000000020 0.000000633 -0.000000639 36 1 0.000000056 0.000000415 -0.000000934 37 1 0.000000085 0.000000225 -0.000001270 38 1 0.000000077 0.000000597 0.000000563 39 1 -0.000000014 0.000000745 0.000000260 40 1 0.000000180 -0.000000691 -0.000000231 41 1 -0.000000039 0.000000870 0.000000158 42 1 -0.000000301 -0.000000891 0.000001059 43 1 0.000000387 -0.000000999 -0.000000420 44 1 -0.000000283 0.000000258 0.000001776 45 1 0.000000089 -0.000000695 -0.000000384 46 1 0.000000044 0.000000694 -0.000000055 47 1 0.000000171 -0.000000144 -0.000000219 48 1 -0.000000123 0.000001211 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000559 RMS 0.000000133 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 113 DE= 1.18D-11 DEPred=-3.52D-11 R=-3.36D-01 Trust test=-3.36D-01 RLast= 2.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00172 0.00305 0.00325 0.00372 0.00538 Eigenvalues --- 0.00560 0.00951 0.01236 0.01478 0.01544 Eigenvalues --- 0.01805 0.01933 0.02006 0.02054 0.02064 Eigenvalues --- 0.02126 0.02135 0.02158 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02206 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02284 0.02294 0.02439 Eigenvalues --- 0.02506 0.02601 0.02871 0.03157 0.03889 Eigenvalues --- 0.04854 0.04927 0.05454 0.05606 0.05631 Eigenvalues --- 0.05690 0.05833 0.06256 0.06411 0.06613 Eigenvalues --- 0.06926 0.08057 0.08232 0.09303 0.12428 Eigenvalues --- 0.14286 0.14868 0.15099 0.15970 0.15994 Eigenvalues --- 0.15995 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16057 0.16074 0.16191 0.16775 0.17661 Eigenvalues --- 0.17811 0.18724 0.19983 0.22000 0.22121 Eigenvalues --- 0.22678 0.22839 0.23258 0.24019 0.24064 Eigenvalues --- 0.24502 0.24684 0.24823 0.24972 0.25042 Eigenvalues --- 0.25207 0.25784 0.25818 0.26495 0.27182 Eigenvalues --- 0.27353 0.28346 0.29236 0.29969 0.31049 Eigenvalues --- 0.32354 0.32883 0.34177 0.34452 0.34489 Eigenvalues --- 0.34537 0.34591 0.34830 0.34983 0.35238 Eigenvalues --- 0.35393 0.35411 0.35468 0.35523 0.35565 Eigenvalues --- 0.35616 0.35681 0.35958 0.36028 0.36062 Eigenvalues --- 0.36646 0.41408 0.42082 0.42261 0.42374 Eigenvalues --- 0.43055 0.44147 0.45013 0.45567 0.46371 Eigenvalues --- 0.46621 0.46761 0.47385 0.47599 0.47678 Eigenvalues --- 0.48591 0.49141 0.50034 0.51130 0.52511 Eigenvalues --- 0.53394 0.54226 0.55681 0.56964 0.61171 Eigenvalues --- 0.63477 0.67264 1.26481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.16432501D-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: 0.35231 0.64769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 -0.00000 0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 -0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 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-0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 -0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 -0.00000 0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 0.00000 2.04336 R43 2.61741 -0.00000 -0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 -0.00000 0.00000 2.64865 R50 2.05024 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-6.229125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735724 2.573459 2 9 0 -3.567712 -1.080800 1.756223 3 9 0 -7.015169 -1.102649 -1.407325 4 8 0 -0.869542 0.254831 -1.276633 5 7 0 -2.101407 2.039941 0.701052 6 7 0 1.542115 -1.029970 0.243577 7 7 0 -1.792101 2.733222 -0.416296 8 7 0 -3.458175 3.759796 0.705535 9 7 0 8.625531 0.996986 -1.659488 10 6 0 -1.554068 -0.222831 -0.148144 11 6 0 -0.890936 -1.577612 0.259574 12 6 0 -1.412761 0.801640 1.002528 13 6 0 -3.035296 -0.462274 -0.472182 14 6 0 -0.803688 -2.531198 -0.935096 15 6 0 0.471255 -1.400494 0.875062 16 6 0 -3.968250 -0.876543 0.479098 17 6 0 -3.517117 -0.278013 -1.770390 18 6 0 2.642939 -0.980772 1.068928 19 6 0 -5.306172 -1.098197 0.197463 20 6 0 -4.851315 -0.488159 -2.104644 21 6 0 -3.097125 2.664162 1.351998 22 6 0 2.394492 -1.330963 2.373638 23 6 0 -5.726277 -0.895026 -1.109080 24 6 0 3.935801 -0.567074 0.504066 25 6 0 -2.635841 3.752549 -0.368694 26 6 0 5.120704 -0.612704 1.253611 27 6 0 3.993193 -0.111773 -0.821302 28 6 0 6.326430 -0.211319 0.702661 29 6 0 5.194617 0.291289 -1.382631 30 6 0 6.371497 0.245309 -0.622802 31 6 0 7.614121 0.659721 -1.195119 32 1 0 -1.539170 -2.019393 1.023184 33 1 0 -0.350880 1.020545 1.141926 34 1 0 -1.825742 0.413260 1.933563 35 1 0 -0.142111 -2.116932 -1.697051 36 1 0 -1.792075 -2.691359 -1.373490 37 1 0 -0.407296 -3.498352 -0.614846 38 1 0 -1.043315 1.214367 -1.337380 39 1 0 -2.808363 0.031741 -2.530126 40 1 0 -5.993343 -1.417628 0.971690 41 1 0 -5.213286 -0.341962 -3.116031 42 1 0 -3.514924 2.294123 2.278045 43 1 0 3.077212 -1.367821 3.210358 44 1 0 -2.648501 4.514069 -1.136247 45 1 0 5.108006 -0.972540 2.277373 46 1 0 3.076938 -0.078995 -1.400280 47 1 0 7.237929 -0.251463 1.289558 48 1 0 5.229508 0.643805 -2.408114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741262 4.679046 0.000000 4 O 4.623874 4.273435 6.295122 0.000000 5 N 5.083536 3.605892 6.202111 2.935191 0.000000 6 N 2.562773 5.329260 8.715381 3.126954 4.786323 7 N 5.943740 4.734912 6.555645 2.780956 1.350842 8 N 7.164158 4.954525 6.384336 4.786940 2.190603 9 N 9.356668 12.831970 15.783014 9.531725 11.033001 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364776 2.391283 3.840160 12 C 3.680470 2.958961 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121491 6.391107 2.807658 5.025572 15 C 1.752094 4.146312 7.832276 3.027810 4.299472 16 C 5.225328 1.353957 3.590743 3.736922 3.469905 17 C 6.255218 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249365 9.971245 4.400670 5.636388 19 C 6.528649 2.335011 2.344363 4.866963 4.513538 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965249 3.795997 6.095392 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147148 5.862904 23 C 7.489789 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624600 11.129420 5.190158 6.578998 25 C 7.083942 5.361429 6.620439 4.022213 2.088780 26 C 4.709849 8.715521 12.433826 6.560320 7.713672 27 C 4.973598 8.046735 11.068392 4.897746 6.640150 28 C 6.084225 9.987995 13.536794 7.477762 8.723338 29 C 6.292201 9.408158 12.289123 6.065195 7.786622 30 C 6.770533 10.305639 13.477214 7.270504 8.761473 31 C 8.196128 11.695008 14.736591 8.493711 9.994597 32 H 2.772038 2.352294 6.060888 3.302977 4.110727 33 H 3.292277 3.891147 7.444420 2.589355 2.073134 34 H 3.408389 2.301765 6.355286 3.353323 2.059409 35 H 4.377548 4.973270 6.953534 2.516181 5.183564 36 H 4.786381 3.942320 5.459474 3.088768 5.175385 37 H 3.819860 4.631928 7.073288 3.839013 5.939216 38 H 5.213676 4.605514 6.405973 0.977035 2.440561 39 H 6.462999 4.493011 4.499415 2.319491 3.869518 40 H 6.929774 2.571504 2.608266 5.839984 5.212983 41 H 8.352815 5.195446 2.597134 4.754751 5.470592 42 H 5.868737 3.415434 6.113242 4.877755 2.132966 43 H 2.449010 6.808223 11.101778 6.192169 6.687866 44 H 8.019497 6.365053 7.119606 4.617956 3.129902 45 H 4.442810 8.692031 12.671436 7.061762 7.970914 46 H 4.898034 7.424184 10.143892 3.962503 5.976684 47 H 6.786612 10.847463 14.530950 8.518965 9.634318 48 H 7.114954 9.884687 12.409020 6.215301 8.084456 6 7 8 9 10 6 N 0.000000 7 N 5.070901 0.000000 8 N 6.939608 2.255695 0.000000 9 N 7.609533 10.634242 12.619129 0.000000 10 C 3.223548 2.977720 4.496189 10.363221 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558383 2.426513 3.608685 10.387097 1.547111 13 C 4.667685 3.429264 4.403603 11.811606 1.535048 14 C 3.024194 5.381471 7.022434 10.093711 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556516 16 C 5.517529 4.309031 4.669806 12.910731 2.578574 17 C 5.497029 3.725156 4.736833 12.209907 2.547212 18 C 1.376750 5.972371 7.734897 6.866381 4.435156 19 C 6.848782 5.234994 5.222387 14.210222 3.868332 20 C 6.832543 4.752537 5.280442 13.565736 3.843193 21 C 6.033055 2.198800 1.322379 12.217577 3.600859 22 C 2.313936 6.467525 7.934236 7.778901 4.814401 23 C 7.394418 5.396468 5.486755 14.486444 4.333887 24 C 2.451910 6.674419 8.569322 5.396371 5.539182 25 C 6.379865 1.324081 1.352869 11.665238 4.125836 26 C 3.741734 7.859432 9.644496 4.833329 6.831507 27 C 2.825746 6.459694 8.534821 4.836368 5.589059 28 C 4.875513 8.708211 10.559747 3.510786 7.926301 29 C 4.210825 7.463984 9.553103 3.513664 6.879900 30 C 5.069505 8.536784 10.523238 2.592375 7.953555 31 C 6.464840 9.663487 11.654128 1.162900 9.269884 32 H 3.328823 4.972265 6.097746 10.936929 2.144730 33 H 2.931735 2.727349 4.165239 9.403426 2.158223 34 H 4.035025 3.302301 3.920739 11.067062 2.193609 35 H 2.790007 5.280794 7.162725 9.304270 2.824952 36 H 4.061027 5.508384 6.979659 11.054963 2.766180 37 H 3.260368 6.386675 7.983231 10.143535 3.501704 38 H 3.771064 1.927692 4.060082 9.676652 1.934087 39 H 5.267572 3.577578 4.978971 11.507547 2.704053 40 H 7.580472 6.066835 5.770930 15.048752 4.731673 41 H 7.575999 5.333838 5.874453 13.979526 4.713006 42 H 6.384536 3.228064 2.150396 12.828772 4.008293 43 H 3.357448 7.326758 8.676283 7.751875 5.834320 44 H 7.085305 2.103133 2.148642 11.821483 4.961084 45 H 4.105509 8.282512 9.911869 5.634793 7.129405 46 H 2.441782 5.708269 7.866288 5.657898 4.799453 47 H 5.843154 9.662284 11.438441 3.490120 8.908817 48 H 4.840440 7.591837 9.740639 3.495447 7.202460 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101742 1.395333 3.840870 4.487819 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430587 5.906456 4.277754 2.220352 19 C 4.441621 4.406377 2.451469 4.858862 5.824876 20 C 4.739308 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620230 6.122289 5.429754 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093524 2.798980 5.190300 6.527000 24 C 4.937444 5.543370 7.039903 5.328389 3.582639 25 C 5.643583 3.476210 4.234975 6.569861 6.144495 26 C 6.169195 6.689512 8.337945 6.600718 4.730886 27 C 5.212648 5.777977 7.045878 5.373699 4.116127 28 C 7.358903 7.810959 9.438493 7.674808 5.977201 29 C 6.574464 7.043215 8.314339 6.644274 5.501768 30 C 7.539533 7.971566 9.434570 7.699987 6.305959 31 C 8.913910 9.291630 10.732735 9.006058 7.716908 32 H 1.094751 2.823940 2.626620 2.153542 2.108740 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235993 3.112285 35 H 2.163328 4.173768 3.550875 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018023 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774720 3.745173 39 H 3.748195 3.875577 2.128540 3.623741 4.939889 40 H 5.154344 5.089974 3.427464 5.639893 6.465343 41 H 5.621765 5.719645 3.427543 5.384588 7.025904 42 H 5.094102 2.876376 3.923203 6.399907 5.613215 43 H 4.949478 5.453525 7.193322 5.796518 3.499383 44 H 6.491989 4.459096 5.035334 7.285574 6.982857 45 H 6.358060 6.877016 8.610099 6.906338 4.863032 46 H 4.554667 5.167824 6.194165 4.613996 3.703124 47 H 8.300481 8.719280 10.425322 8.649502 6.876042 48 H 7.036411 7.468408 8.560270 6.974947 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749321 4.310696 6.805440 4.513113 4.996268 22 C 6.654341 7.295806 1.373546 8.005631 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910146 7.797608 1.470274 9.262297 9.166515 25 C 4.891069 4.357388 7.234404 5.566053 5.089741 26 C 9.125708 9.157977 2.511752 10.491467 10.523048 27 C 8.103116 7.571867 2.480184 9.406865 8.945052 28 C 10.318573 10.149673 3.780782 11.677294 11.528209 29 C 9.422738 8.738922 3.760231 10.709525 10.101959 30 C 10.458637 9.968726 4.274034 11.783284 11.343956 31 C 11.803153 11.185470 5.703488 13.113486 12.551174 32 H 2.739081 3.840408 4.309393 3.964936 4.806068 33 H 4.138073 4.493651 3.601882 5.471380 5.750681 34 H 2.892991 4.130118 4.760255 4.172761 5.125794 35 H 4.573131 3.844173 4.086319 5.594151 4.999564 36 H 3.385466 2.992915 5.344237 4.165925 3.840264 37 H 4.555325 4.623511 4.298516 5.515394 5.570464 38 H 4.028243 2.921368 4.919088 5.086811 4.241244 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841985 2.166063 8.924250 3.399966 1.084112 42 H 3.673532 4.796427 7.078572 4.364084 5.360504 43 H 7.572296 8.335509 2.219036 8.912427 9.585645 44 H 5.780119 4.911282 7.940744 6.351341 5.550899 45 H 9.253185 9.552984 2.745353 10.620589 10.891500 46 H 7.335040 6.607431 2.664310 8.594654 7.969990 47 H 11.252823 11.181905 4.657736 12.619988 12.558920 48 H 9.759416 8.818157 4.628111 10.992004 10.148716 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063316 8.846821 0.000000 24 C 7.786008 2.540563 9.801303 0.000000 25 C 2.087619 7.659421 5.630179 7.912479 0.000000 26 C 8.847612 3.033577 11.104909 1.402817 9.047170 27 C 7.918438 3.774906 9.755225 1.402567 7.686477 28 C 9.873876 4.416549 12.207277 2.425100 9.858111 29 C 9.047746 4.958019 10.988544 2.425083 8.621163 30 C 9.970230 5.223012 12.161125 2.803999 9.669407 31 C 11.190906 6.628980 13.430966 4.233473 10.738262 32 H 4.946821 4.215608 4.831420 5.688060 6.037825 33 H 3.207409 3.818870 6.134439 4.615521 3.868703 34 H 2.649754 4.587630 5.116977 6.016635 4.136122 35 H 6.394347 4.860309 5.746449 4.886342 6.514141 36 H 6.149232 5.780915 4.332975 6.391116 6.576132 37 H 7.005729 4.634503 5.942486 5.357877 7.589636 38 H 3.681413 5.662939 5.141186 5.599647 3.149105 39 H 4.699353 7.278293 3.375277 7.419477 4.306503 40 H 5.019335 8.504631 2.161953 9.976473 6.308739 41 H 5.786036 9.433603 2.144037 9.841827 5.563821 42 H 1.081225 6.933368 5.151055 8.175987 3.147224 43 H 7.604790 1.080540 9.817459 2.949981 8.465623 44 H 3.132855 8.480299 6.223484 8.477126 1.081300 45 H 9.022533 2.738776 11.351465 2.164044 9.449619 46 H 7.295136 4.034305 8.845750 2.145321 6.955627 47 H 10.738627 5.079315 13.199935 3.408909 10.783007 48 H 9.356982 5.899337 11.139332 3.408914 8.699841 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401606 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810711 6.135812 8.077100 7.514724 8.391472 33 H 5.711235 4.899732 6.804183 6.136589 6.993254 34 H 7.054647 6.459485 8.268200 7.765144 8.588244 35 H 6.218225 4.678498 7.157654 5.863365 7.011510 36 H 7.681730 6.358342 8.739058 7.596719 8.708126 37 H 6.509752 5.556604 7.608120 6.806783 7.743842 38 H 6.931562 5.233679 7.778656 6.306022 7.511932 39 H 8.809204 7.014402 9.693010 8.088992 9.378343 40 H 11.146722 10.229907 12.381615 11.560003 12.577640 41 H 11.223119 9.490944 12.155843 10.570247 11.864580 42 H 9.169143 8.471488 10.276738 9.657536 10.504945 43 H 2.928296 4.320991 4.264207 5.322743 5.305433 44 H 9.610191 8.099982 10.308262 8.911064 9.992312 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308622 3.266093 0.000000 34 H 9.947885 2.613180 1.780647 0.000000 35 H 8.253537 3.059570 4.236406 4.734748 0.000000 36 H 9.986895 2.501909 4.709840 4.536121 1.776806 37 H 9.053696 2.480242 4.848697 4.879250 1.774771 38 H 8.676351 4.034271 2.581471 3.457316 3.469738 39 H 10.526385 4.294650 4.527795 4.586461 3.524161 40 H 13.934616 4.494934 6.149070 4.652553 6.469013 41 H 13.009060 5.783252 6.605272 6.127333 5.557053 42 H 11.772416 4.907617 3.594989 2.551402 6.828958 43 H 6.640986 5.149685 4.662029 5.370420 5.916745 44 H 10.962704 6.969928 4.761706 5.188189 7.111024 45 H 4.582913 6.844987 5.921238 7.079231 6.683517 46 H 4.601502 5.562983 4.407010 5.949210 3.821457 47 H 2.673087 8.957344 7.696091 9.110804 8.177090 48 H 2.675442 8.042477 6.624609 8.287332 6.081247 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810021 0.000000 39 H 3.128246 4.679207 2.436522 0.000000 40 H 4.977239 6.168503 6.063166 4.950504 0.000000 41 H 4.501200 6.270268 4.793164 2.503316 4.298257 42 H 6.415368 7.181848 4.510657 5.360607 4.650400 43 H 6.817138 5.595815 6.657955 8.339780 9.342863 44 H 7.260024 8.336291 3.674930 4.696778 7.128562 45 H 7.993388 6.720358 7.462423 9.316090 11.186727 46 H 5.525618 4.944572 4.318938 5.993795 9.470384 47 H 9.725528 8.521650 8.810702 10.751659 13.286367 48 H 7.841964 7.221277 6.389078 8.062064 11.900629 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478928 7.598375 0.000000 44 H 5.837697 4.163681 9.288347 0.000000 45 H 11.662568 9.220956 2.269545 10.095498 0.000000 46 H 8.469992 7.912927 4.787385 7.344835 4.295206 47 H 13.207958 11.094187 4.716704 11.239944 2.456075 48 H 10.513079 10.057273 6.343993 8.869026 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382704661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2133 1092. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1476 494. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000128 -0.000000932 -0.000000573 2 9 0.000000103 -0.000000829 -0.000000230 3 9 -0.000000019 0.000000155 -0.000000174 4 8 -0.000000058 0.000000433 0.000000157 5 7 -0.000000258 -0.000000292 0.000000977 6 7 0.000000113 -0.000000037 -0.000000404 7 7 -0.000000028 0.000000067 0.000000988 8 7 -0.000000239 -0.000000575 0.000001699 9 7 -0.000000090 0.000001028 0.000000146 10 6 -0.000000048 -0.000000038 -0.000000030 11 6 0.000000027 -0.000000161 -0.000000570 12 6 0.000000004 -0.000000489 0.000000387 13 6 -0.000000047 0.000000021 -0.000000073 14 6 0.000000111 0.000000313 -0.000000913 15 6 0.000000137 -0.000000265 -0.000000498 16 6 0.000000071 -0.000000348 -0.000000318 17 6 0.000000048 0.000000466 0.000000160 18 6 0.000000003 -0.000000247 -0.000000502 19 6 0.000000110 -0.000000349 -0.000000144 20 6 -0.000000005 0.000000539 -0.000000033 21 6 -0.000000098 -0.000000636 0.000001122 22 6 0.000000168 -0.000000752 -0.000000473 23 6 -0.000000032 0.000000106 -0.000000119 24 6 0.000000051 0.000000019 -0.000000294 25 6 -0.000000165 -0.000000003 0.000001432 26 6 -0.000000001 -0.000000218 -0.000000297 27 6 -0.000000044 0.000000474 -0.000000108 28 6 0.000000054 0.000000071 -0.000000195 29 6 -0.000000063 0.000000745 -0.000000008 30 6 -0.000000040 0.000000562 -0.000000115 31 6 -0.000000067 0.000000829 0.000000067 32 1 0.000000127 -0.000000466 -0.000000653 33 1 -0.000000017 -0.000000431 0.000000428 34 1 0.000000042 -0.000000795 0.000000222 35 1 0.000000028 0.000000599 -0.000000707 36 1 0.000000115 0.000000419 -0.000000888 37 1 0.000000150 0.000000204 -0.000001233 38 1 -0.000000094 0.000000422 0.000000512 39 1 -0.000000096 0.000000780 0.000000135 40 1 0.000000084 -0.000000666 -0.000000325 41 1 -0.000000095 0.000000883 0.000000040 42 1 -0.000000015 -0.000000986 0.000000887 43 1 0.000000157 -0.000001033 -0.000000553 44 1 -0.000000260 0.000000306 0.000001741 45 1 0.000000108 -0.000000574 -0.000000479 46 1 -0.000000023 0.000000654 -0.000000067 47 1 0.000000065 -0.000000105 -0.000000251 48 1 -0.000000103 0.000001130 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001741 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000033 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 18 114 DE= -4.32D-11 DEPred=-6.23D-11 R= 6.94D-01 Trust test= 6.94D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00122 0.00227 0.00349 0.00367 0.00540 Eigenvalues --- 0.00628 0.00954 0.01325 0.01484 0.01558 Eigenvalues --- 0.01803 0.01936 0.02011 0.02054 0.02065 Eigenvalues --- 0.02126 0.02135 0.02160 0.02165 0.02178 Eigenvalues --- 0.02194 0.02201 0.02205 0.02231 0.02245 Eigenvalues --- 0.02259 0.02267 0.02289 0.02303 0.02460 Eigenvalues --- 0.02506 0.02605 0.02880 0.03148 0.03897 Eigenvalues --- 0.04900 0.04928 0.05483 0.05612 0.05672 Eigenvalues --- 0.05721 0.05824 0.06313 0.06406 0.06617 Eigenvalues --- 0.06918 0.08075 0.08257 0.09325 0.12487 Eigenvalues --- 0.14524 0.14992 0.15507 0.15970 0.15993 Eigenvalues --- 0.15999 0.16001 0.16005 0.16007 0.16010 Eigenvalues --- 0.16053 0.16086 0.16221 0.16798 0.17698 Eigenvalues --- 0.17977 0.18728 0.20010 0.22001 0.22272 Eigenvalues --- 0.22722 0.23096 0.23321 0.24059 0.24150 Eigenvalues --- 0.24528 0.24682 0.24831 0.24982 0.25062 Eigenvalues --- 0.25248 0.25783 0.25820 0.26546 0.27199 Eigenvalues --- 0.27484 0.28421 0.29236 0.30012 0.31056 Eigenvalues --- 0.32431 0.32948 0.34219 0.34463 0.34486 Eigenvalues --- 0.34558 0.34614 0.34844 0.35011 0.35242 Eigenvalues --- 0.35395 0.35410 0.35480 0.35528 0.35576 Eigenvalues --- 0.35620 0.35701 0.35951 0.36023 0.36058 Eigenvalues --- 0.36704 0.41485 0.42229 0.42383 0.42716 Eigenvalues --- 0.43114 0.44444 0.45116 0.45588 0.46383 Eigenvalues --- 0.46623 0.46992 0.47408 0.47602 0.47711 Eigenvalues --- 0.48601 0.49249 0.50032 0.51131 0.52636 Eigenvalues --- 0.53402 0.54293 0.55873 0.56961 0.61256 Eigenvalues --- 0.63697 0.67297 1.26771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.67710653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76823 0.23177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 -0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 -0.00000 0.00000 -0.00000 2.53061 R5 2.65251 0.00000 -0.00000 0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 -0.00000 0.00000 -0.00000 1.84633 R7 2.55272 0.00000 -0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 -0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 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-0.00000 -3.13994 D97 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 -0.00000 0.00000 0.00000 3.13821 D101 -3.13571 -0.00000 -0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 -0.00000 0.00000 -0.00000 0.01444 D103 0.00506 0.00000 -0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 -0.00000 0.00000 -0.00000 -3.12796 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 -0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 -0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 -0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 -0.00000 0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 0.00000 0.00000 -0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 -0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D124 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.116701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735710 2.573461 2 9 0 -3.567714 -1.080805 1.756219 3 9 0 -7.015164 -1.102654 -1.407337 4 8 0 -0.869541 0.254843 -1.276627 5 7 0 -2.101417 2.039941 0.701063 6 7 0 1.542118 -1.029967 0.243576 7 7 0 -1.792112 2.733228 -0.416281 8 7 0 -3.458196 3.759788 0.705549 9 7 0 8.625541 0.996957 -1.659499 10 6 0 -1.554068 -0.222826 -0.148141 11 6 0 -0.890934 -1.577606 0.259573 12 6 0 -1.412766 0.801642 1.002535 13 6 0 -3.035295 -0.462271 -0.472183 14 6 0 -0.803684 -2.531189 -0.935100 15 6 0 0.471257 -1.400486 0.875062 16 6 0 -3.968250 -0.876545 0.479094 17 6 0 -3.517113 -0.278008 -1.770392 18 6 0 2.642942 -0.980766 1.068927 19 6 0 -5.306170 -1.098202 0.197455 20 6 0 -4.851310 -0.488156 -2.104650 21 6 0 -3.097140 2.664154 1.352009 22 6 0 2.394492 -1.330951 2.373638 23 6 0 -5.726273 -0.895028 -1.109088 24 6 0 3.935805 -0.567074 0.504064 25 6 0 -2.635858 3.752550 -0.368678 26 6 0 5.120704 -0.612687 1.253615 27 6 0 3.993202 -0.111797 -0.821312 28 6 0 6.326432 -0.211308 0.702664 29 6 0 5.194627 0.291258 -1.382643 30 6 0 6.371504 0.245295 -0.622808 31 6 0 7.614129 0.659699 -1.195127 32 1 0 -1.539167 -2.019391 1.023182 33 1 0 -0.350886 1.020551 1.141934 34 1 0 -1.825746 0.413257 1.933569 35 1 0 -0.142108 -2.116919 -1.697054 36 1 0 -1.792071 -2.691352 -1.373493 37 1 0 -0.407289 -3.498342 -0.614852 38 1 0 -1.043318 1.214378 -1.337372 39 1 0 -2.808358 0.031751 -2.530125 40 1 0 -5.993343 -1.417637 0.971679 41 1 0 -5.213279 -0.341957 -3.116037 42 1 0 -3.514940 2.294109 2.278053 43 1 0 3.077212 -1.367807 3.210359 44 1 0 -2.648522 4.514073 -1.136228 45 1 0 5.108003 -0.972502 2.277385 46 1 0 3.076949 -0.079032 -1.400295 47 1 0 7.237928 -0.251439 1.289566 48 1 0 5.229522 0.643754 -2.408133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623869 4.273435 6.295122 0.000000 5 N 5.083527 3.605889 6.202109 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126955 4.786333 7 N 5.943732 4.734909 6.555642 2.780957 1.350842 8 N 7.164150 4.954517 6.384328 4.786940 2.190602 9 N 9.356668 12.831979 15.783016 9.531731 11.033028 10 C 3.868395 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364775 2.391283 3.840160 12 C 3.680463 2.958961 6.389107 2.405963 1.448624 13 C 5.015973 2.373148 4.138111 2.419064 2.917139 14 C 3.915309 4.121490 6.391104 2.807659 5.025572 15 C 1.752095 4.146315 7.832276 3.027808 4.299474 16 C 5.225328 1.353957 3.590743 3.736922 3.469903 17 C 6.255215 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249370 9.971246 4.400669 5.636394 19 C 6.528650 2.335011 2.344363 4.866963 4.513536 20 C 7.397160 4.111588 2.355019 4.134266 4.671746 21 C 5.965240 3.795990 6.095387 4.204367 1.343442 22 C 1.713746 5.999307 10.143448 5.147144 5.862903 23 C 7.489789 3.592197 1.339141 4.993808 5.003026 24 C 3.981609 7.624606 11.129421 5.190159 6.579011 25 C 7.083934 5.361423 6.620433 4.022214 2.088780 26 C 4.709848 8.715524 12.433826 6.560317 7.713675 27 C 4.973598 8.046745 11.068394 4.897755 6.640180 28 C 6.084225 9.988000 13.536794 7.477761 8.723346 29 C 6.292201 9.408168 12.289124 6.065204 7.786654 30 C 6.770533 10.305647 13.477215 7.270509 8.761494 31 C 8.196128 11.695017 14.736592 8.493716 9.994621 32 H 2.772039 2.352295 6.060889 3.302977 4.110725 33 H 3.292269 3.891147 7.444420 2.589353 2.073134 34 H 3.408381 2.301766 6.355288 3.353323 2.059409 35 H 4.377551 4.973269 6.953529 2.516182 5.183565 36 H 4.786384 3.942318 5.459470 3.088771 5.175385 37 H 3.819867 4.631928 7.073286 3.839013 5.939216 38 H 5.213670 4.605513 6.405972 0.977034 2.440562 39 H 6.462996 4.493011 4.499415 2.319492 3.869519 40 H 6.929776 2.571504 2.608266 5.839984 5.212980 41 H 8.352814 5.195446 2.597134 4.754751 5.470592 42 H 5.868728 3.415426 6.113237 4.877754 2.132966 43 H 2.449010 6.808226 11.101779 6.192164 6.687864 44 H 8.019490 6.365047 7.119599 4.617957 3.129902 45 H 4.442810 8.692031 12.671436 7.061756 7.970906 46 H 4.898035 7.424196 10.143894 3.962518 5.976724 47 H 6.786612 10.847467 14.530949 8.518963 9.634321 48 H 7.114955 9.884700 12.409023 6.215314 8.084498 6 7 8 9 10 6 N 0.000000 7 N 5.070911 0.000000 8 N 6.939618 2.255696 0.000000 9 N 7.609533 10.634271 12.619167 0.000000 10 C 3.223552 2.977720 4.496187 10.363229 0.000000 11 C 2.493973 4.455579 5.939487 10.043629 1.562500 12 C 3.558391 2.426513 3.608685 10.387116 1.547112 13 C 4.667686 3.429262 4.403598 11.811611 1.535048 14 C 3.024190 5.381473 7.022432 10.093703 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556515 16 C 5.517532 4.309028 4.669798 12.910738 2.578574 17 C 5.497029 3.725155 4.736829 12.209909 2.547212 18 C 1.376750 5.972378 7.734906 6.866381 4.435157 19 C 6.848783 5.234991 5.222378 14.210227 3.868332 20 C 6.832542 4.752535 5.280437 13.565737 3.843193 21 C 6.033065 2.198800 1.322379 12.217609 3.600857 22 C 2.313936 6.467524 7.934236 7.778902 4.814399 23 C 7.394418 5.396466 5.486747 14.486446 4.333887 24 C 2.451910 6.674433 8.569339 5.396371 5.539186 25 C 6.379875 1.324081 1.352869 11.665274 4.125835 26 C 3.741735 7.859435 9.644502 4.833329 6.831507 27 C 2.825745 6.459727 8.534858 4.836368 5.589069 28 C 4.875513 8.708220 10.559761 3.510786 7.926303 29 C 4.210824 7.464020 9.553145 3.513664 6.879910 30 C 5.069505 8.536808 10.523269 2.592375 7.953561 31 C 6.464840 9.663514 11.654163 1.162900 9.269891 32 H 3.328823 4.972265 6.097743 10.936929 2.144730 33 H 2.931746 2.727349 4.165240 9.403447 2.158223 34 H 4.035032 3.302301 3.920739 11.067079 2.193610 35 H 2.790004 5.280797 7.162724 9.304262 2.824952 36 H 4.061025 5.508386 6.979655 11.054956 2.766180 37 H 3.260362 6.386676 7.983229 10.143521 3.501704 38 H 3.771068 1.927694 4.060082 9.676666 1.934086 39 H 5.267571 3.577579 4.978970 11.507548 2.704053 40 H 7.580474 6.066832 5.770920 15.048758 4.731673 41 H 7.575997 5.333837 5.874449 13.979525 4.713006 42 H 6.384545 3.228064 2.150396 12.828803 4.008290 43 H 3.357448 7.326755 8.676282 7.751876 5.834318 44 H 7.085315 2.103133 2.148642 11.821523 4.961084 45 H 4.105511 8.282503 9.911861 5.634793 7.129402 46 H 2.441781 5.708314 7.866336 5.657898 4.799467 47 H 5.843155 9.662287 11.438448 3.490120 8.908817 48 H 4.840439 7.591885 9.740693 3.495447 7.202473 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101741 1.395333 3.840868 4.487820 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430592 5.906457 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858860 5.824877 20 C 4.739307 4.810588 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620226 6.122287 5.429755 22 C 3.914605 4.574177 6.191599 4.755697 2.439139 23 C 5.071455 5.093524 2.798980 5.190297 6.527000 24 C 4.937444 5.543380 7.039906 5.328385 3.582639 25 C 5.643582 3.476210 4.234971 6.569861 6.144497 26 C 6.169195 6.689514 8.337945 6.600719 4.730886 27 C 5.212647 5.777999 7.045885 5.373688 4.116127 28 C 7.358904 7.810965 9.438495 7.674807 5.977202 29 C 6.574463 7.043238 8.314346 6.644263 5.501768 30 C 7.539533 7.971582 9.434574 7.699981 6.305959 31 C 8.913909 9.291647 10.732740 9.006051 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112286 35 H 2.163328 4.173769 3.550873 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743661 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623739 4.939887 40 H 5.154344 5.089974 3.427464 5.639891 6.465345 41 H 5.621765 5.719646 3.427543 5.384584 7.025902 42 H 5.094099 2.876376 3.923199 6.399903 5.613215 43 H 4.949478 5.453522 7.193321 5.796520 3.499383 44 H 6.491989 4.459096 5.035330 7.285575 6.982859 45 H 6.358062 6.877009 8.610096 6.906345 4.863033 46 H 4.554666 5.167854 6.194174 4.613978 3.703123 47 H 8.300482 8.719282 10.425321 8.649504 6.876043 48 H 7.036410 7.468438 8.560279 6.974931 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819229 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749315 4.310694 6.805448 4.513107 4.996265 22 C 6.654342 7.295804 1.373546 8.005633 8.559615 23 C 2.369243 2.387137 8.648402 1.387380 1.386452 24 C 7.910150 7.797608 1.470274 9.262300 9.166515 25 C 4.891063 4.357385 7.234412 5.566046 5.089736 26 C 9.125710 9.157975 2.511752 10.491468 10.523046 27 C 8.103123 7.571870 2.480184 9.406870 8.945054 28 C 10.318575 10.149672 3.780782 11.677297 11.528207 29 C 9.422745 8.738926 3.760231 10.709531 10.101961 30 C 10.458643 9.968728 4.274034 11.783288 11.343956 31 C 11.803159 11.185472 5.703488 13.113491 12.551174 32 H 2.739083 3.840409 4.309393 3.964938 4.806070 33 H 4.138074 4.493651 3.601889 5.471380 5.750680 34 H 2.892993 4.130120 4.760260 4.172763 5.125796 35 H 4.573129 3.844169 4.086318 5.594148 4.999558 36 H 3.385463 2.992913 5.344235 4.165921 3.840261 37 H 4.555325 4.623509 4.298512 5.515393 5.570461 38 H 4.028242 2.921367 4.919090 5.086810 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673525 4.796425 7.078580 4.364077 5.360501 43 H 7.572297 8.335507 2.219037 8.912429 9.585644 44 H 5.780113 4.911278 7.940752 6.351334 5.550893 45 H 9.253184 9.552981 2.745353 10.620589 10.891498 46 H 7.335050 6.607437 2.664310 8.594661 7.969993 47 H 11.252824 11.181903 4.657736 12.619989 12.558918 48 H 9.759425 8.818162 4.628111 10.992011 10.148718 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063311 8.846822 0.000000 24 C 7.786023 2.540563 9.801304 0.000000 25 C 2.087619 7.659420 5.630173 7.912495 0.000000 26 C 8.847617 3.033576 11.104909 1.402817 9.047175 27 C 7.918471 3.774906 9.755227 1.402566 7.686514 28 C 9.873887 4.416549 12.207278 2.425100 9.858123 29 C 9.047782 4.958020 10.988547 2.425083 8.621204 30 C 9.970256 5.223012 12.161127 2.803999 9.669436 31 C 11.190936 6.628980 13.430969 4.233473 10.738296 32 H 4.946817 4.215609 4.831421 5.688059 6.037823 33 H 3.207410 3.818869 6.134439 4.615533 3.868704 34 H 2.649753 4.587629 5.116980 6.016644 4.136121 35 H 6.394346 4.860311 5.746444 4.886339 6.514141 36 H 6.149228 5.780916 4.332971 6.391113 6.576131 37 H 7.005727 4.634505 5.942484 5.357870 7.589635 38 H 3.681413 5.662935 5.141184 5.599653 3.149106 39 H 4.699352 7.278290 3.375277 7.419476 4.306502 40 H 5.019328 8.504633 2.161953 9.976477 6.308731 41 H 5.786033 9.433601 2.144037 9.841825 5.563817 42 H 1.081225 6.933368 5.151050 8.176001 3.147224 43 H 7.604789 1.080540 9.817459 2.949982 8.465621 44 H 3.132855 8.480298 6.223477 8.477143 1.081300 45 H 9.022525 2.738775 11.351464 2.164044 9.449611 46 H 7.295179 4.034306 8.845755 2.145320 6.955676 47 H 10.738632 5.079314 13.199935 3.408909 10.783013 48 H 9.357028 5.899338 11.139336 3.408914 8.699896 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810712 6.135811 8.077100 7.514723 8.391471 33 H 5.711237 4.899760 6.804191 6.136617 6.993272 34 H 7.054649 6.459505 8.268205 7.765164 8.588258 35 H 6.218227 4.678485 7.157654 5.863353 7.011504 36 H 7.681731 6.358332 8.739058 7.596708 8.708120 37 H 6.509753 5.556585 7.608117 6.806763 7.743830 38 H 6.931561 5.233697 7.778659 6.306041 7.511944 39 H 8.809201 7.014404 9.693008 8.088994 9.378343 40 H 11.146724 10.229913 12.381618 11.560009 12.577645 41 H 11.223117 9.490944 12.155841 10.570246 11.864579 42 H 9.169148 8.471519 10.276749 9.657570 10.504970 43 H 2.928295 4.320992 4.264206 5.322744 5.305434 44 H 9.610196 8.100020 10.308275 8.911109 9.992343 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308642 3.266093 0.000000 34 H 9.947900 2.613179 1.780647 0.000000 35 H 8.253530 3.059570 4.236409 4.734749 0.000000 36 H 9.986889 2.501908 4.709842 4.536120 1.776806 37 H 9.053683 2.480243 4.848699 4.879250 1.774771 38 H 8.676364 4.034271 2.581470 3.457317 3.469739 39 H 10.526385 4.294651 4.527794 4.586462 3.524156 40 H 13.934621 4.494936 6.149071 4.652554 6.469009 41 H 13.009059 5.783253 6.605272 6.127335 5.557047 42 H 11.772445 4.907612 3.594990 2.551401 6.828955 43 H 6.640987 5.149685 4.662027 5.370418 5.916747 44 H 10.962740 6.969926 4.761706 5.188189 7.111026 45 H 4.582913 6.844988 5.921231 7.079224 6.683525 46 H 4.601502 5.562981 4.407047 5.949237 3.821436 47 H 2.673087 8.957344 7.696093 9.110805 8.177093 48 H 2.675442 8.042475 6.624643 8.287358 6.081230 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679205 2.436521 0.000000 40 H 4.977235 6.168502 6.063165 4.950504 0.000000 41 H 4.501197 6.270266 4.793162 2.503316 4.298257 42 H 6.415363 7.181844 4.510657 5.360607 4.650392 43 H 6.817139 5.595817 6.657951 8.339776 9.342866 44 H 7.260024 8.336292 3.674932 4.696777 7.128554 45 H 7.993395 6.720368 7.462416 9.316085 11.186728 46 H 5.525602 4.944544 4.318966 5.993799 9.470392 47 H 9.725530 8.521651 8.810701 10.751656 13.286369 48 H 7.841949 7.221250 6.389105 8.062068 11.900637 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478926 7.598375 0.000000 44 H 5.837693 4.163681 9.288346 0.000000 45 H 11.662565 9.220948 2.269541 10.095490 0.000000 46 H 8.469993 7.912967 4.787387 7.344887 4.295206 47 H 13.207955 11.094192 4.716703 11.239950 2.456075 48 H 10.513079 10.057316 6.343995 8.869085 4.957936 46 47 48 46 H 0.000000 47 H 4.957703 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380628679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2066. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2976 326. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2066. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1624 763. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000136 -0.000000901 -0.000000717 2 9 0.000000102 -0.000000817 -0.000000303 3 9 0.000000034 0.000000167 -0.000000148 4 8 -0.000000069 0.000000432 0.000000089 5 7 -0.000000053 -0.000000462 0.000000808 6 7 0.000000082 -0.000000023 -0.000000389 7 7 -0.000000156 0.000000061 0.000001069 8 7 -0.000000179 -0.000000328 0.000001412 9 7 -0.000000079 0.000001055 0.000000152 10 6 0.000000084 -0.000000053 0.000000080 11 6 0.000000087 -0.000000112 -0.000000472 12 6 -0.000000039 -0.000000403 0.000000348 13 6 0.000000029 0.000000054 -0.000000102 14 6 0.000000124 0.000000262 -0.000000883 15 6 0.000000047 -0.000000330 -0.000000448 16 6 -0.000000007 -0.000000442 -0.000000004 17 6 -0.000000109 0.000000473 -0.000000041 18 6 0.000000031 -0.000000267 -0.000000410 19 6 0.000000067 -0.000000333 -0.000000206 20 6 -0.000000095 0.000000500 0.000000052 21 6 -0.000000033 -0.000000658 0.000001111 22 6 0.000000202 -0.000000762 -0.000000469 23 6 0.000000038 0.000000148 -0.000000259 24 6 0.000000076 0.000000007 -0.000000244 25 6 -0.000000254 -0.000000020 0.000001599 26 6 0.000000074 -0.000000223 -0.000000343 27 6 -0.000000077 0.000000492 -0.000000082 28 6 -0.000000001 -0.000000000 -0.000000086 29 6 -0.000000109 0.000000784 -0.000000061 30 6 -0.000000047 0.000000537 -0.000000032 31 6 0.000000024 0.000000845 0.000000002 32 1 0.000000106 -0.000000455 -0.000000674 33 1 -0.000000028 -0.000000438 0.000000431 34 1 0.000000022 -0.000000838 0.000000241 35 1 0.000000059 0.000000627 -0.000000744 36 1 0.000000072 0.000000417 -0.000000908 37 1 0.000000142 0.000000211 -0.000001231 38 1 -0.000000082 0.000000459 0.000000518 39 1 -0.000000057 0.000000783 0.000000141 40 1 0.000000091 -0.000000666 -0.000000314 41 1 -0.000000070 0.000000879 0.000000082 42 1 -0.000000094 -0.000001036 0.000001031 43 1 0.000000143 -0.000001020 -0.000000582 44 1 -0.000000252 0.000000254 0.000001783 45 1 0.000000108 -0.000000590 -0.000000510 46 1 -0.000000056 0.000000674 -0.000000091 47 1 0.000000060 -0.000000112 -0.000000292 48 1 -0.000000093 0.000001168 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000028 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 18 115 DE= -1.64D-11 DEPred=-7.12D-12 R= 2.30D+00 Trust test= 2.30D+00 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00167 0.00267 0.00354 0.00356 0.00539 Eigenvalues --- 0.00571 0.00954 0.01284 0.01479 0.01535 Eigenvalues --- 0.01805 0.01931 0.02007 0.02054 0.02065 Eigenvalues --- 0.02126 0.02135 0.02162 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02205 0.02231 0.02244 Eigenvalues --- 0.02258 0.02266 0.02285 0.02292 0.02455 Eigenvalues --- 0.02506 0.02605 0.02875 0.03142 0.03894 Eigenvalues --- 0.04875 0.04928 0.05484 0.05611 0.05668 Eigenvalues --- 0.05720 0.05827 0.06320 0.06381 0.06611 Eigenvalues --- 0.06923 0.08072 0.08250 0.09316 0.12442 Eigenvalues --- 0.14471 0.14961 0.15357 0.15968 0.15992 Eigenvalues --- 0.15997 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16054 0.16074 0.16200 0.16783 0.17695 Eigenvalues --- 0.17944 0.18732 0.20070 0.21993 0.22205 Eigenvalues --- 0.22713 0.22927 0.23268 0.24013 0.24108 Eigenvalues --- 0.24526 0.24679 0.24817 0.24975 0.25056 Eigenvalues --- 0.25216 0.25778 0.25820 0.26551 0.27124 Eigenvalues --- 0.27371 0.28389 0.29239 0.30008 0.31027 Eigenvalues --- 0.32403 0.32943 0.34130 0.34451 0.34489 Eigenvalues --- 0.34553 0.34602 0.34841 0.34994 0.35238 Eigenvalues --- 0.35397 0.35409 0.35477 0.35526 0.35566 Eigenvalues --- 0.35615 0.35696 0.35961 0.36018 0.36054 Eigenvalues --- 0.36580 0.41442 0.42226 0.42394 0.42488 Eigenvalues --- 0.43065 0.44265 0.45069 0.45560 0.46396 Eigenvalues --- 0.46588 0.46751 0.47360 0.47598 0.47684 Eigenvalues --- 0.48603 0.49214 0.50006 0.51065 0.52507 Eigenvalues --- 0.53402 0.54221 0.55731 0.56959 0.61115 Eigenvalues --- 0.63624 0.67147 1.26628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.07268368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67279219D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 -0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 -0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12353 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D5 -2.78680 0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D10 -0.99325 0.00000 0.00000 0.00000 0.00000 -0.99324 D11 1.09056 -0.00000 0.00000 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0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.264723D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735723 2.573461 2 9 0 -3.567712 -1.080797 1.756225 3 9 0 -7.015169 -1.102651 -1.407323 4 8 0 -0.869542 0.254827 -1.276635 5 7 0 -2.101407 2.039941 0.701047 6 7 0 1.542115 -1.029970 0.243578 7 7 0 -1.792101 2.733219 -0.416303 8 7 0 -3.458171 3.759799 0.705528 9 7 0 8.625530 0.996992 -1.659486 10 6 0 -1.554068 -0.222833 -0.148144 11 6 0 -0.890936 -1.577612 0.259576 12 6 0 -1.412761 0.801641 1.002525 13 6 0 -3.035296 -0.462276 -0.472182 14 6 0 -0.803689 -2.531202 -0.935092 15 6 0 0.471255 -1.400493 0.875064 16 6 0 -3.968250 -0.876542 0.479099 17 6 0 -3.517117 -0.278017 -1.770390 18 6 0 2.642939 -0.980771 1.068929 19 6 0 -5.306172 -1.098197 0.197465 20 6 0 -4.851315 -0.488164 -2.104644 21 6 0 -3.097122 2.664167 1.351994 22 6 0 2.394492 -1.330962 2.373639 23 6 0 -5.726277 -0.895028 -1.109078 24 6 0 3.935801 -0.567073 0.504066 25 6 0 -2.635838 3.752549 -0.368702 26 6 0 5.120707 -0.612724 1.253605 27 6 0 3.993189 -0.111752 -0.821295 28 6 0 6.326433 -0.211336 0.702656 29 6 0 5.194612 0.291311 -1.382623 30 6 0 6.371496 0.245313 -0.622800 31 6 0 7.614120 0.659726 -1.195117 32 1 0 -1.539170 -2.019392 1.023188 33 1 0 -0.350880 1.020546 1.141924 34 1 0 -1.825744 0.413262 1.933561 35 1 0 -0.142110 -2.116937 -1.697047 36 1 0 -1.792076 -2.691362 -1.373485 37 1 0 -0.407298 -3.498355 -0.614839 38 1 0 -1.043314 1.214363 -1.337384 39 1 0 -2.808363 0.031735 -2.530127 40 1 0 -5.993344 -1.417626 0.971692 41 1 0 -5.213286 -0.341969 -3.116031 42 1 0 -3.514921 2.294131 2.278041 43 1 0 3.077213 -1.367817 3.210359 44 1 0 -2.648498 4.514067 -1.136256 45 1 0 5.108012 -0.972578 2.277361 46 1 0 3.076931 -0.078961 -1.400268 47 1 0 7.237935 -0.251496 1.289547 48 1 0 5.229501 0.643843 -2.408101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741262 4.679046 0.000000 4 O 4.623875 4.273436 6.295122 0.000000 5 N 5.083537 3.605892 6.202110 2.935192 0.000000 6 N 2.562773 5.329260 8.715381 3.126954 4.786323 7 N 5.943741 4.734912 6.555644 2.780955 1.350842 8 N 7.164160 4.954527 6.384340 4.786941 2.190603 9 N 9.356668 12.831969 15.783015 9.531725 11.032998 10 C 3.868400 2.901291 5.673028 1.403647 2.478074 11 C 2.836042 3.106752 6.364776 2.391284 3.840160 12 C 3.680472 2.958961 6.389106 2.405964 1.448624 13 C 5.015976 2.373148 4.138110 2.419064 2.917140 14 C 3.915304 4.121490 6.391107 2.807658 5.025572 15 C 1.752094 4.146312 7.832276 3.027810 4.299472 16 C 5.225328 1.353957 3.590743 3.736923 3.469905 17 C 6.255218 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249365 9.971246 4.400670 5.636388 19 C 6.528650 2.335011 2.344363 4.866963 4.513538 20 C 7.397162 4.111588 2.355019 4.134266 4.671746 21 C 5.965250 3.795999 6.095395 4.204369 1.343442 22 C 1.713746 5.999305 10.143448 5.147149 5.862906 23 C 7.489790 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624599 11.129420 5.190158 6.578997 25 C 7.083944 5.361430 6.620441 4.022213 2.088780 26 C 4.709848 8.715523 12.433827 6.560323 7.713682 27 C 4.973597 8.046731 11.068391 4.897742 6.640137 28 C 6.084225 9.987997 13.536795 7.477765 8.723345 29 C 6.292200 9.408155 12.289122 6.065190 7.786610 30 C 6.770532 10.305638 13.477214 7.270504 8.761470 31 C 8.196128 11.695008 14.736591 8.493710 9.994594 32 H 2.772038 2.352293 6.060888 3.302977 4.110726 33 H 3.292278 3.891146 7.444419 2.589356 2.073134 34 H 3.408391 2.301763 6.355284 3.353324 2.059409 35 H 4.377546 4.973270 6.953536 2.516182 5.183564 36 H 4.786380 3.942320 5.459474 3.088767 5.175385 37 H 3.819859 4.631927 7.073287 3.839013 5.939216 38 H 5.213677 4.605514 6.405974 0.977035 2.440561 39 H 6.463000 4.493011 4.499416 2.319491 3.869517 40 H 6.929775 2.571504 2.608266 5.839984 5.212983 41 H 8.352816 5.195446 2.597134 4.754751 5.470591 42 H 5.868739 3.415438 6.113246 4.877757 2.132966 43 H 2.449011 6.808224 11.101778 6.192170 6.687868 44 H 8.019499 6.365053 7.119608 4.617955 3.129902 45 H 4.442810 8.692035 12.671438 7.061768 7.970932 46 H 4.898033 7.424177 10.143889 3.962493 5.976660 47 H 6.786612 10.847467 14.530952 8.518970 9.634331 48 H 7.114954 9.884682 12.409019 6.215294 8.084436 6 7 8 9 10 6 N 0.000000 7 N 5.070900 0.000000 8 N 6.939607 2.255696 0.000000 9 N 7.609534 10.634238 12.619122 0.000000 10 C 3.223548 2.977719 4.496190 10.363220 0.000000 11 C 2.493973 4.455578 5.939489 10.043631 1.562500 12 C 3.558383 2.426513 3.608686 10.387096 1.547111 13 C 4.667685 3.429263 4.403606 11.811606 1.535048 14 C 3.024194 5.381471 7.022436 10.093714 2.551651 15 C 1.297229 4.886510 6.488278 8.869277 2.556516 16 C 5.517529 4.309031 4.669809 12.910731 2.578575 17 C 5.497029 3.725155 4.736836 12.209907 2.547213 18 C 1.376749 5.972371 7.734896 6.866381 4.435156 19 C 6.848782 5.234994 5.222391 14.210222 3.868332 20 C 6.832543 4.752536 5.280446 13.565737 3.843193 21 C 6.033054 2.198800 1.322379 12.217571 3.600860 22 C 2.313937 6.467526 7.934237 7.778901 4.814402 23 C 7.394418 5.396468 5.486758 14.486444 4.333887 24 C 2.451910 6.674418 8.569319 5.396371 5.539182 25 C 6.379864 1.324081 1.352869 11.665232 4.125837 26 C 3.741734 7.859442 9.644506 4.833329 6.831510 27 C 2.825747 6.459679 8.534804 4.836368 5.589054 28 C 4.875512 8.708218 10.559754 3.510786 7.926304 29 C 4.210826 7.463970 9.553086 3.513664 6.879896 30 C 5.069505 8.536781 10.523233 2.592375 7.953554 31 C 6.464841 9.663484 11.654121 1.162900 9.269883 32 H 3.328823 4.972265 6.097747 10.936930 2.144730 33 H 2.931735 2.727349 4.165238 9.403425 2.158223 34 H 4.035025 3.302301 3.920739 11.067061 2.193609 35 H 2.790006 5.280795 7.162727 9.304272 2.824952 36 H 4.061027 5.508383 6.979661 11.054965 2.766179 37 H 3.260370 6.386675 7.983233 10.143540 3.501704 38 H 3.771062 1.927692 4.060083 9.676649 1.934087 39 H 5.267572 3.577578 4.978974 11.507547 2.704053 40 H 7.580472 6.066835 5.770934 15.048752 4.731674 41 H 7.575999 5.333838 5.874457 13.979527 4.713006 42 H 6.384536 3.228064 2.150396 12.828767 4.008295 43 H 3.357448 7.326758 8.676282 7.751873 5.834320 44 H 7.085303 2.103133 2.148642 11.821476 4.961085 45 H 4.105507 8.282530 9.911889 5.634794 7.129411 46 H 2.441785 5.708241 7.866259 5.657898 4.799444 47 H 5.843154 9.662298 11.438455 3.490120 8.908821 48 H 4.840441 7.591814 9.740612 3.495447 7.202453 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395334 3.840870 4.487819 17 C 3.564623 3.644590 1.396942 3.624536 4.915841 18 C 3.674173 4.430588 5.906456 4.277753 2.220352 19 C 4.441622 4.406376 2.451469 4.858862 5.824876 20 C 4.739308 4.810587 2.442033 4.682429 6.167719 21 C 4.904418 2.535390 3.620232 6.122291 5.429754 22 C 3.914605 4.574180 6.191600 4.755695 2.439139 23 C 5.071456 5.093523 2.798980 5.190300 6.527000 24 C 4.937444 5.543370 7.039903 5.328390 3.582639 25 C 5.643583 3.476210 4.234976 6.569862 6.144495 26 C 6.169194 6.689519 8.337947 6.600713 4.730885 27 C 5.212649 5.777967 7.045875 5.373707 4.116128 28 C 7.358903 7.810965 9.438495 7.674805 5.977201 29 C 6.574465 7.043206 8.314337 6.644281 5.501769 30 C 7.539534 7.971565 9.434570 7.699989 6.305959 31 C 8.913910 9.291628 10.732735 9.006061 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831463 4.235992 3.112286 35 H 2.163328 4.173768 3.550876 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745173 39 H 3.748195 3.875576 2.128540 3.623741 4.939889 40 H 5.154344 5.089974 3.427464 5.639893 6.465343 41 H 5.621766 5.719645 3.427543 5.384588 7.025904 42 H 5.094103 2.876377 3.923206 6.399909 5.613215 43 H 4.949479 5.453526 7.193322 5.796518 3.499384 44 H 6.491989 4.459096 5.035335 7.285575 6.982857 45 H 6.358058 6.877030 8.610102 6.906328 4.863030 46 H 4.554670 5.167806 6.194159 4.614010 3.703125 47 H 8.300480 8.719290 10.425325 8.649496 6.876042 48 H 7.036414 7.468394 8.560266 6.974958 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638267 6.819230 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749324 4.310699 6.805439 4.513116 4.996271 22 C 6.654342 7.295807 1.373546 8.005632 8.559618 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910146 7.797608 1.470274 9.262297 9.166516 25 C 4.891070 4.357390 7.234403 5.566054 5.089742 26 C 9.125711 9.157979 2.511752 10.491469 10.523050 27 C 8.103113 7.571864 2.480184 9.406863 8.945051 28 C 10.318574 10.149675 3.780782 11.677296 11.528210 29 C 9.422735 8.738921 3.760231 10.709523 10.101958 30 C 10.458637 9.968727 4.274034 11.783284 11.343956 31 C 11.803153 11.185471 5.703488 13.113486 12.551174 32 H 2.739081 3.840409 4.309393 3.964936 4.806069 33 H 4.138073 4.493651 3.601882 5.471380 5.750681 34 H 2.892989 4.130117 4.760256 4.172759 5.125793 35 H 4.573132 3.844175 4.086318 5.594152 4.999565 36 H 3.385466 2.992915 5.344236 4.165925 3.840264 37 H 4.555325 4.623511 4.298517 5.515393 5.570463 38 H 4.028244 2.921369 4.919087 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841985 2.166063 8.924250 3.399966 1.084112 42 H 3.673536 4.796431 7.078572 4.364088 5.360507 43 H 7.572297 8.335510 2.219036 8.912428 9.585646 44 H 5.780120 4.911283 7.940743 6.351342 5.550900 45 H 9.253188 9.552987 2.745352 10.620592 10.891502 46 H 7.335035 6.607427 2.664310 8.594651 7.969987 47 H 11.252826 11.181908 4.657736 12.619991 12.558922 48 H 9.759412 8.818154 4.628111 10.992001 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063319 8.846822 0.000000 24 C 7.786006 2.540563 9.801303 0.000000 25 C 2.087619 7.659421 5.630181 7.912477 0.000000 26 C 8.847621 3.033577 11.104910 1.402817 9.047180 27 C 7.918423 3.774905 9.755223 1.402566 7.686460 28 C 9.873882 4.416549 12.207279 2.425100 9.858118 29 C 9.047730 4.958018 10.988542 2.425083 8.621146 30 C 9.970225 5.223012 12.161125 2.803999 9.669402 31 C 11.190901 6.628980 13.430967 4.233473 10.738257 32 H 4.946822 4.215608 4.831420 5.688060 6.037825 33 H 3.207407 3.818872 6.134438 4.615521 3.868703 34 H 2.649754 4.587633 5.116976 6.016635 4.136122 35 H 6.394349 4.860308 5.746450 4.886342 6.514142 36 H 6.149234 5.780915 4.332975 6.391117 6.576132 37 H 7.005730 4.634503 5.942485 5.357879 7.589636 38 H 3.681414 5.662939 5.141187 5.599646 3.149105 39 H 4.699355 7.278294 3.375277 7.419477 4.306504 40 H 5.019338 8.504631 2.161953 9.976473 6.308740 41 H 5.786039 9.433604 2.144037 9.841828 5.563823 42 H 1.081225 6.933369 5.151059 8.175985 3.147224 43 H 7.604790 1.080540 9.817460 2.949981 8.465623 44 H 3.132855 8.480299 6.223485 8.477124 1.081300 45 H 9.022551 2.738777 11.351467 2.164044 9.449639 46 H 7.295110 4.034304 8.845747 2.145321 6.955597 47 H 10.738640 5.079315 13.199937 3.408909 10.783022 48 H 9.356958 5.899336 11.139330 3.408914 8.699814 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810710 6.135814 8.077099 7.514726 8.391472 33 H 5.711244 4.899721 6.804190 6.136579 6.993253 34 H 7.054655 6.459477 8.268206 7.765136 8.588244 35 H 6.218219 4.678505 7.157649 5.863372 7.011512 36 H 7.681725 6.358348 8.739055 7.596725 8.708128 37 H 6.509745 5.556617 7.608115 6.806795 7.743846 38 H 6.931567 5.233669 7.778660 6.306012 7.511930 39 H 8.809205 7.014400 9.693012 8.088990 9.378343 40 H 11.146724 10.229904 12.381616 11.560001 12.577640 41 H 11.223121 9.490943 12.155845 10.570246 11.864581 42 H 9.169152 8.471474 10.276744 9.657522 10.504941 43 H 2.928297 4.320989 4.264207 5.322741 5.305432 44 H 9.610201 8.099964 10.308270 8.911046 9.992307 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308621 3.266092 0.000000 34 H 9.947884 2.613179 1.780647 0.000000 35 H 8.253539 3.059570 4.236407 4.734748 0.000000 36 H 9.986898 2.501909 4.709840 4.536119 1.776806 37 H 9.053701 2.480242 4.848698 4.879249 1.774771 38 H 8.676349 4.034271 2.581472 3.457316 3.469739 39 H 10.526385 4.294650 4.527795 4.586460 3.524162 40 H 13.934616 4.494934 6.149070 4.652551 6.469013 41 H 13.009061 5.783252 6.605272 6.127332 5.557055 42 H 11.772411 4.907619 3.594988 2.551403 6.828960 43 H 6.640985 5.149686 4.662030 5.370422 5.916744 44 H 10.962698 6.969928 4.761706 5.188189 7.111025 45 H 4.582913 6.844984 5.921255 7.079245 6.683506 46 H 4.601503 5.562986 4.406989 5.949195 3.821473 47 H 2.673087 8.957342 7.696103 9.110814 8.177083 48 H 2.675442 8.042479 6.624593 8.287320 6.081259 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810021 0.000000 39 H 3.128245 4.679207 2.436523 0.000000 40 H 4.977240 6.168502 6.063167 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503317 4.298257 42 H 6.415371 7.181850 4.510658 5.360610 4.650404 43 H 6.817138 5.595815 6.657955 8.339780 9.342864 44 H 7.260024 8.336292 3.674930 4.696779 7.128563 45 H 7.993379 6.720343 7.462432 9.316092 11.186730 46 H 5.525630 4.944594 4.318919 5.993791 9.470381 47 H 9.725522 8.521641 8.810709 10.751662 13.286370 48 H 7.841974 7.221295 6.389064 8.062061 11.900626 41 42 43 44 45 41 H 0.000000 42 H 6.239349 0.000000 43 H 10.478929 7.598375 0.000000 44 H 5.837699 4.163680 9.288347 0.000000 45 H 11.662570 9.220974 2.269547 10.095519 0.000000 46 H 8.469990 7.912904 4.787383 7.344804 4.295206 47 H 13.207961 11.094199 4.716705 11.239959 2.456076 48 H 10.513077 10.057251 6.343991 8.868996 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740789 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382146171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2605. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3501 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2605. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2731 1897. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000218 -0.000000911 -0.000000501 2 9 0.000000076 -0.000000836 -0.000000272 3 9 -0.000000042 0.000000154 -0.000000192 4 8 -0.000000026 0.000000398 0.000000243 5 7 -0.000000092 -0.000000301 0.000001055 6 7 0.000000130 0.000000048 -0.000000431 7 7 -0.000000150 0.000000010 0.000001095 8 7 -0.000000114 -0.000000588 0.000001634 9 7 -0.000000127 0.000001026 0.000000159 10 6 -0.000000156 -0.000000009 -0.000000105 11 6 0.000000018 -0.000000187 -0.000000595 12 6 -0.000000023 -0.000000459 0.000000405 13 6 -0.000000071 -0.000000028 0.000000021 14 6 0.000000066 0.000000337 -0.000000852 15 6 0.000000096 -0.000000333 -0.000000512 16 6 0.000000137 -0.000000313 -0.000000391 17 6 0.000000089 0.000000460 0.000000205 18 6 0.000000081 -0.000000301 -0.000000387 19 6 0.000000150 -0.000000351 -0.000000138 20 6 0.000000049 0.000000565 -0.000000086 21 6 -0.000000200 -0.000000670 0.000001015 22 6 0.000000076 -0.000000743 -0.000000583 23 6 -0.000000074 0.000000070 -0.000000013 24 6 0.000000005 0.000000009 -0.000000312 25 6 -0.000000242 0.000000157 0.000001390 26 6 -0.000000037 -0.000000216 -0.000000324 27 6 -0.000000001 0.000000475 -0.000000071 28 6 0.000000077 0.000000058 -0.000000182 29 6 -0.000000161 0.000000753 -0.000000063 30 6 -0.000000128 0.000000511 -0.000000036 31 6 0.000000095 0.000000876 0.000000007 32 1 0.000000148 -0.000000451 -0.000000671 33 1 0.000000009 -0.000000453 0.000000411 34 1 0.000000068 -0.000000770 0.000000220 35 1 0.000000059 0.000000607 -0.000000745 36 1 0.000000118 0.000000412 -0.000000893 37 1 0.000000169 0.000000193 -0.000001244 38 1 -0.000000143 0.000000407 0.000000518 39 1 -0.000000107 0.000000796 0.000000108 40 1 0.000000077 -0.000000662 -0.000000331 41 1 -0.000000101 0.000000887 0.000000018 42 1 0.000000018 -0.000001012 0.000000902 43 1 0.000000130 -0.000001039 -0.000000561 44 1 -0.000000256 0.000000303 0.000001757 45 1 0.000000122 -0.000000558 -0.000000458 46 1 -0.000000024 0.000000649 -0.000000081 47 1 0.000000073 -0.000000094 -0.000000254 48 1 -0.000000079 0.000001125 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001757 RMS 0.000000496 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 0.000000044 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 18 116 DE= 3.18D-11 DEPred=-6.26D-12 R=-5.08D+00 Trust test=-5.08D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00169 0.00223 0.00351 0.00358 0.00541 Eigenvalues --- 0.00599 0.00957 0.01294 0.01477 0.01540 Eigenvalues --- 0.01803 0.01931 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02134 0.02159 0.02165 0.02178 Eigenvalues --- 0.02193 0.02201 0.02204 0.02231 0.02245 Eigenvalues --- 0.02258 0.02266 0.02290 0.02297 0.02456 Eigenvalues --- 0.02506 0.02605 0.02876 0.03122 0.03899 Eigenvalues --- 0.04904 0.04929 0.05485 0.05612 0.05641 Eigenvalues --- 0.05720 0.05825 0.06284 0.06359 0.06615 Eigenvalues --- 0.06912 0.08077 0.08258 0.09319 0.12450 Eigenvalues --- 0.14485 0.14947 0.15357 0.15969 0.15993 Eigenvalues --- 0.15998 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16054 0.16078 0.16205 0.16793 0.17695 Eigenvalues --- 0.17940 0.18724 0.19929 0.21996 0.22211 Eigenvalues --- 0.22712 0.22935 0.23288 0.24028 0.24110 Eigenvalues --- 0.24538 0.24680 0.24822 0.24980 0.25061 Eigenvalues --- 0.25225 0.25778 0.25816 0.26545 0.27152 Eigenvalues --- 0.27360 0.28394 0.29236 0.30012 0.31054 Eigenvalues --- 0.32460 0.32943 0.34131 0.34455 0.34486 Eigenvalues --- 0.34551 0.34604 0.34837 0.34982 0.35245 Eigenvalues --- 0.35395 0.35409 0.35479 0.35530 0.35573 Eigenvalues --- 0.35616 0.35696 0.35953 0.36010 0.36052 Eigenvalues --- 0.36601 0.41470 0.42200 0.42404 0.42445 Eigenvalues --- 0.43070 0.44228 0.45140 0.45561 0.46401 Eigenvalues --- 0.46606 0.46846 0.47396 0.47597 0.47693 Eigenvalues --- 0.48603 0.49266 0.49999 0.51062 0.52648 Eigenvalues --- 0.53400 0.54326 0.55887 0.56962 0.61167 Eigenvalues --- 0.63623 0.67154 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.25992627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68801061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05990 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000369 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.475717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735682 2.573464 2 9 0 -3.567720 -1.080809 1.756212 3 9 0 -7.015153 -1.102664 -1.407362 4 8 0 -0.869539 0.254867 -1.276613 5 7 0 -2.101432 2.039942 0.701087 6 7 0 1.542123 -1.029964 0.243572 7 7 0 -1.792131 2.733241 -0.416250 8 7 0 -3.458235 3.759770 0.705579 9 7 0 8.625557 0.996905 -1.659518 10 6 0 -1.554069 -0.222814 -0.148134 11 6 0 -0.890930 -1.577595 0.259570 12 6 0 -1.412773 0.801645 1.002550 13 6 0 -3.035293 -0.462263 -0.472185 14 6 0 -0.803676 -2.531170 -0.935108 15 6 0 0.471260 -1.400475 0.875060 16 6 0 -3.968250 -0.876546 0.479085 17 6 0 -3.517105 -0.277997 -1.770395 18 6 0 2.642945 -0.980757 1.068926 19 6 0 -5.306168 -1.098210 0.197439 20 6 0 -4.851299 -0.488152 -2.104661 21 6 0 -3.097169 2.664136 1.352032 22 6 0 2.394492 -1.330927 2.373640 23 6 0 -5.726266 -0.895032 -1.109106 24 6 0 3.935810 -0.567075 0.504060 25 6 0 -2.635891 3.752552 -0.368644 26 6 0 5.120702 -0.612648 1.253625 27 6 0 3.993217 -0.111849 -0.821333 28 6 0 6.326433 -0.211282 0.702670 29 6 0 5.194644 0.291192 -1.382668 30 6 0 6.371514 0.245268 -0.622820 31 6 0 7.614143 0.659658 -1.195143 32 1 0 -1.539163 -2.019386 1.023176 33 1 0 -0.350893 1.020560 1.141948 34 1 0 -1.825748 0.413252 1.933582 35 1 0 -0.142103 -2.116893 -1.697060 36 1 0 -1.792062 -2.691336 -1.373501 37 1 0 -0.407275 -3.498324 -0.614866 38 1 0 -1.043327 1.214400 -1.337355 39 1 0 -2.808349 0.031768 -2.530124 40 1 0 -5.993343 -1.417650 0.971658 41 1 0 -5.213263 -0.341950 -3.116049 42 1 0 -3.514967 2.294076 2.278070 43 1 0 3.077210 -1.367780 3.210362 44 1 0 -2.648559 4.514081 -1.136188 45 1 0 5.107994 -0.972419 2.277410 46 1 0 3.076970 -0.079115 -1.400326 47 1 0 7.237924 -0.251381 1.289582 48 1 0 5.229547 0.643648 -2.408172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623858 4.273434 6.295122 0.000000 5 N 5.083507 3.605881 6.202111 2.935192 0.000000 6 N 2.562774 5.329274 8.715379 3.126958 4.786349 7 N 5.943715 4.734901 6.555641 2.780960 1.350842 8 N 7.164131 4.954495 6.384313 4.786938 2.190603 9 N 9.356669 12.831996 15.783016 9.531741 11.033072 10 C 3.868386 2.901290 5.673027 1.403647 2.478074 11 C 2.836044 3.106757 6.364773 2.391283 3.840160 12 C 3.680444 2.958960 6.389111 2.405962 1.448624 13 C 5.015968 2.373148 4.138111 2.419064 2.917138 14 C 3.915318 4.121491 6.391096 2.807662 5.025572 15 C 1.752095 4.146321 7.832275 3.027804 4.299475 16 C 5.225328 1.353958 3.590742 3.736921 3.469899 17 C 6.255210 3.617185 3.612230 2.745427 3.672220 18 C 2.539674 6.249379 9.971245 4.400666 5.636403 19 C 6.528651 2.335011 2.344363 4.866962 4.513534 20 C 7.397156 4.111588 2.355019 4.134265 4.671750 21 C 5.965220 3.795970 6.095378 4.204365 1.343442 22 C 1.713746 5.999313 10.143447 5.147134 5.862894 23 C 7.489789 3.592197 1.339141 4.993808 5.003028 24 C 3.981609 7.624617 11.129420 5.190161 6.579031 25 C 7.083917 5.361408 6.620422 4.022214 2.088780 26 C 4.709848 8.715530 12.433823 6.560311 7.713674 27 C 4.973599 8.046763 11.068395 4.897771 6.640235 28 C 6.084225 9.988008 13.536792 7.477759 8.723355 29 C 6.292202 9.408187 12.289125 6.065220 7.786713 30 C 6.770534 10.305662 13.477214 7.270515 8.761530 31 C 8.196129 11.695033 14.736592 8.493725 9.994663 32 H 2.772043 2.352299 6.060888 3.302977 4.110722 33 H 3.292250 3.891150 7.444422 2.589347 2.073134 34 H 3.408359 2.301770 6.355299 3.353323 2.059409 35 H 4.377560 4.973269 6.953517 2.516184 5.183566 36 H 4.786391 3.942317 5.459460 3.088778 5.175386 37 H 3.819881 4.631933 7.073280 3.839015 5.939216 38 H 5.213659 4.605508 6.405966 0.977034 2.440564 39 H 6.462989 4.493011 4.499415 2.319492 3.869525 40 H 6.929780 2.571504 2.608266 5.839984 5.212977 41 H 8.352809 5.195446 2.597134 4.754751 5.470597 42 H 5.868705 3.415402 6.113228 4.877750 2.132965 43 H 2.449009 6.808231 11.101778 6.192153 6.687852 44 H 8.019473 6.365032 7.119586 4.617958 3.129903 45 H 4.442810 8.692032 12.671433 7.061743 7.970881 46 H 4.898035 7.424219 10.143897 3.962547 5.976804 47 H 6.786613 10.847472 14.530947 8.518956 9.634317 48 H 7.114956 9.884724 12.409026 6.215338 8.084578 6 7 8 9 10 6 N 0.000000 7 N 5.070930 0.000000 8 N 6.939638 2.255696 0.000000 9 N 7.609533 10.634322 12.619236 0.000000 10 C 3.223558 2.977721 4.496182 10.363241 0.000000 11 C 2.493973 4.455581 5.939482 10.043629 1.562501 12 C 3.558405 2.426513 3.608685 10.387145 1.547112 13 C 4.667689 3.429260 4.403586 11.811619 1.535047 14 C 3.024182 5.381476 7.022426 10.093687 2.551652 15 C 1.297229 4.886515 6.488281 8.869277 2.556515 16 C 5.517537 4.309023 4.669780 12.910748 2.578574 17 C 5.497027 3.725157 4.736821 12.209911 2.547212 18 C 1.376750 5.972389 7.734921 6.866382 4.435159 19 C 6.848786 5.234986 5.222359 14.210234 3.868332 20 C 6.832539 4.752537 5.280427 13.565736 3.843192 21 C 6.033082 2.198800 1.322379 12.217667 3.600852 22 C 2.313936 6.467516 7.934232 7.778903 4.814394 23 C 7.394418 5.396464 5.486732 14.486449 4.333887 24 C 2.451910 6.674457 8.569370 5.396372 5.539192 25 C 6.379896 1.324081 1.352869 11.665340 4.125833 26 C 3.741737 7.859435 9.644509 4.833329 6.831506 27 C 2.825743 6.459790 8.534930 4.836369 5.589087 28 C 4.875514 8.708231 10.559782 3.510786 7.926305 29 C 4.210823 7.464088 9.553226 3.513665 6.879928 30 C 5.069505 8.536849 10.523323 2.592375 7.953571 31 C 6.464840 9.663562 11.654226 1.162900 9.269902 32 H 3.328823 4.972264 6.097733 10.936928 2.144729 33 H 2.931764 2.727348 4.165245 9.403480 2.158222 34 H 4.035041 3.302301 3.920738 11.067104 2.193611 35 H 2.789997 5.280801 7.162721 9.304247 2.824952 36 H 4.061019 5.508390 6.979647 11.054941 2.766183 37 H 3.260347 6.386679 7.983223 10.143492 3.501705 38 H 3.771081 1.927698 4.060082 9.676694 1.934085 39 H 5.267567 3.577585 4.978968 11.507547 2.704054 40 H 7.580479 6.066825 5.770898 15.048768 4.731673 41 H 7.575992 5.333841 5.874443 13.979519 4.713005 42 H 6.384558 3.228063 2.150397 12.828857 4.008282 43 H 3.357448 7.326744 8.676275 7.751878 5.834312 44 H 7.085336 2.103133 2.148642 11.821595 4.961082 45 H 4.105514 8.282478 9.911838 5.634793 7.129393 46 H 2.441777 5.708406 7.866433 5.657899 4.799495 47 H 5.843157 9.662284 11.438453 3.490120 8.908815 48 H 4.840437 7.591978 9.740802 3.495448 7.202498 11 12 13 14 15 11 C 0.000000 12 C 2.546591 0.000000 13 C 2.525415 2.530786 0.000000 14 C 1.531070 3.902970 3.078114 0.000000 15 C 1.505245 2.900891 3.871850 2.486090 0.000000 16 C 3.163788 3.101743 1.395333 3.840866 4.487823 17 C 3.564619 3.644594 1.396942 3.624526 4.915837 18 C 3.674173 4.430599 5.906457 4.277749 2.220352 19 C 4.441621 4.406380 2.451469 4.858855 5.824879 20 C 4.739303 4.810592 2.442033 4.682417 6.167715 21 C 4.904410 2.535389 3.620216 6.122281 5.429756 22 C 3.914605 4.574169 6.191596 4.755699 2.439139 23 C 5.071453 5.093528 2.798981 5.190290 6.526999 24 C 4.937444 5.543395 7.039909 5.328378 3.582640 25 C 5.643581 3.476210 4.234963 6.569860 6.144500 26 C 6.169197 6.689511 8.337943 6.600723 4.730888 27 C 5.212644 5.778040 7.045896 5.373662 4.116126 28 C 7.358905 7.810970 9.438495 7.674807 5.977203 29 C 6.574460 7.043280 8.314357 6.644237 5.501767 30 C 7.539532 7.971606 9.434581 7.699967 6.305959 31 C 8.913909 9.291675 10.732747 9.006036 7.716908 32 H 1.094751 2.823937 2.626621 2.153542 2.108741 33 H 2.796541 1.093134 3.465572 4.139319 2.570715 34 H 2.763995 1.090055 2.831472 4.235993 3.112285 35 H 2.163328 4.173770 3.550868 1.090814 2.739575 36 H 2.172414 4.241509 2.706799 1.093046 3.441654 37 H 2.165123 4.702849 4.018021 1.093194 2.718947 38 H 3.220036 2.404581 2.743656 3.774723 3.745174 39 H 3.748192 3.875581 2.128541 3.623733 4.939882 40 H 5.154345 5.089976 3.427464 5.639887 6.465348 41 H 5.621760 5.719650 3.427543 5.384575 7.025897 42 H 5.094090 2.876374 3.923187 6.399892 5.613213 43 H 4.949478 5.453511 7.193317 5.796523 3.499383 44 H 6.491989 4.459097 5.035322 7.285574 6.982862 45 H 6.358066 6.876988 8.610090 6.906361 4.863036 46 H 4.554660 5.167914 6.194191 4.613938 3.703121 47 H 8.300484 8.719278 10.425319 8.649510 6.876045 48 H 7.036406 7.468494 8.560296 6.974896 6.131831 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638274 6.819225 0.000000 19 C 1.385093 2.783140 7.997605 0.000000 20 C 2.757964 1.391392 8.153404 2.424611 0.000000 21 C 3.749299 4.310689 6.805461 4.513092 4.996260 22 C 6.654344 7.295798 1.373545 8.005634 8.559611 23 C 2.369243 2.387138 8.648402 1.387380 1.386452 24 C 7.910156 7.797606 1.470274 9.262305 9.166512 25 C 4.891050 4.357381 7.234427 5.566032 5.089730 26 C 9.125712 9.157970 2.511752 10.491469 10.523041 27 C 8.103136 7.571874 2.480184 9.406879 8.945054 28 C 10.318579 10.149668 3.780783 11.677299 11.528203 29 C 9.422758 8.738930 3.760231 10.709540 10.101961 30 C 10.458652 9.968728 4.274034 11.783294 11.343954 31 C 11.803169 11.185473 5.703488 13.113498 12.551173 32 H 2.739085 3.840408 4.309394 3.964938 4.806068 33 H 4.138075 4.493650 3.601898 5.471383 5.750681 34 H 2.893001 4.130128 4.760264 4.172772 5.125806 35 H 4.573125 3.844158 4.086316 5.594141 4.999546 36 H 3.385459 2.992909 5.344233 4.165915 3.840253 37 H 4.555325 4.623504 4.298505 5.515391 5.570455 38 H 4.028236 2.921362 4.919095 5.086804 4.241237 39 H 3.350484 1.084195 6.610217 3.867241 2.150577 40 H 2.153236 3.866448 8.647879 1.083359 3.410568 41 H 3.841984 2.166063 8.924242 3.399966 1.084113 42 H 3.673507 4.796419 7.078591 4.364061 5.360495 43 H 7.572298 8.335500 2.219037 8.912430 9.585639 44 H 5.780099 4.911273 7.940767 6.351319 5.550886 45 H 9.253182 9.552972 2.745354 10.620587 10.891491 46 H 7.335067 6.607445 2.664309 8.594673 7.969996 47 H 11.252825 11.181897 4.657737 12.619990 12.558911 48 H 9.759443 8.818170 4.628111 10.992023 10.148722 21 22 23 24 25 21 C 0.000000 22 C 6.867500 0.000000 23 C 5.063302 8.846820 0.000000 24 C 7.786050 2.540563 9.801305 0.000000 25 C 2.087619 7.659415 5.630163 7.912524 0.000000 26 C 8.847621 3.033575 11.104907 1.402817 9.047180 27 C 7.918534 3.774907 9.755231 1.402566 7.686586 28 C 9.873904 4.416549 12.207277 2.425101 9.858141 29 C 9.047851 4.958021 10.988551 2.425083 8.621284 30 C 9.970302 5.223013 12.161128 2.804000 9.669488 31 C 11.190989 6.628982 13.430971 4.233473 10.738356 32 H 4.946808 4.215610 4.831421 5.688060 6.037818 33 H 3.207414 3.818861 6.134441 4.615551 3.868706 34 H 2.649753 4.587618 5.116990 6.016654 4.136121 35 H 6.394342 4.860314 5.746434 4.886332 6.514142 36 H 6.149220 5.780918 4.332963 6.391107 6.576129 37 H 7.005720 4.634509 5.942479 5.357855 7.589634 38 H 3.681413 5.662930 5.141179 5.599667 3.149107 39 H 4.699352 7.278282 3.375277 7.419472 4.306503 40 H 5.019312 8.504638 2.161952 9.976483 6.308715 41 H 5.786031 9.433594 2.144037 9.841820 5.563814 42 H 1.081225 6.933361 5.151040 8.176025 3.147225 43 H 7.604781 1.080540 9.817458 2.949982 8.465613 44 H 3.132856 8.480294 6.223465 8.477174 1.081300 45 H 9.022502 2.738773 11.351461 2.164045 9.449587 46 H 7.295264 4.034307 8.845761 2.145320 6.955776 47 H 10.738635 5.079314 13.199932 3.408909 10.783015 48 H 9.357121 5.899340 11.139343 3.408915 8.700005 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413138 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454569 1.429475 32 H 6.810714 6.135809 8.077102 7.514720 8.391471 33 H 5.711234 4.899808 6.804196 6.136665 6.993300 34 H 7.054643 6.459539 8.268207 7.765200 8.588278 35 H 6.218233 4.678458 7.157655 5.863326 7.011491 36 H 7.681735 6.358310 8.739058 7.596685 8.708108 37 H 6.509756 5.556543 7.608113 6.806721 7.743806 38 H 6.931561 5.233736 7.778665 6.306080 7.511967 39 H 8.809193 7.014406 9.693001 8.088996 9.378341 40 H 11.146728 10.229923 12.381623 11.560020 12.577654 41 H 11.223109 9.490940 12.155833 10.570242 11.864573 42 H 9.169150 8.471577 10.276764 9.657634 10.505013 43 H 2.928294 4.320995 4.264207 5.322748 5.305436 44 H 9.610202 8.100096 10.308295 8.911195 9.992399 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084349 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308673 3.266093 0.000000 34 H 9.947924 2.613177 1.780647 0.000000 35 H 8.253515 3.059570 4.236410 4.734749 0.000000 36 H 9.986875 2.501907 4.709843 4.536121 1.776806 37 H 9.053656 2.480244 4.848699 4.879249 1.774771 38 H 8.676390 4.034270 2.581469 3.457318 3.469741 39 H 10.526384 4.294649 4.527793 4.586470 3.524146 40 H 13.934631 4.494937 6.149074 4.652564 6.469004 41 H 13.009053 5.783251 6.605272 6.127345 5.557033 42 H 11.772495 4.907598 3.594994 2.551398 6.828947 43 H 6.640990 5.149687 4.662016 5.370404 5.916751 44 H 10.962806 6.969922 4.761708 5.188189 7.111027 45 H 4.582912 6.844994 5.921206 7.079201 6.683544 46 H 4.601503 5.562976 4.407118 5.949287 3.821390 47 H 2.673087 8.957348 7.696088 9.110797 8.177101 48 H 2.675443 8.042471 6.624707 8.287406 6.081192 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977020 4.810022 0.000000 39 H 3.128244 4.679200 2.436518 0.000000 40 H 4.977229 6.168502 6.063159 4.950504 0.000000 41 H 4.501189 6.270257 4.793157 2.503315 4.298256 42 H 6.415350 7.181833 4.510655 5.360605 4.650374 43 H 6.817142 5.595823 6.657943 8.339768 9.342870 44 H 7.260024 8.336291 3.674933 4.696778 7.128537 45 H 7.993410 6.720391 7.462402 9.316075 11.186729 46 H 5.525568 4.944482 4.319026 5.993806 9.470405 47 H 9.725536 8.521657 8.810700 10.751648 13.286373 48 H 7.841917 7.221194 6.389159 8.062074 11.900650 41 42 43 44 45 41 H 0.000000 42 H 6.239341 0.000000 43 H 10.478920 7.598365 0.000000 44 H 5.837688 4.163681 9.288338 0.000000 45 H 11.662557 9.220924 2.269536 10.095467 0.000000 46 H 8.469991 7.913044 4.787390 7.344991 4.295206 47 H 13.207947 11.094193 4.716702 11.239953 2.456074 48 H 10.513077 10.057401 6.343999 8.869203 4.957936 46 47 48 46 H 0.000000 47 H 4.957703 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740799 0.0627391 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0378945191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3090 380. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 -0.000000114 -0.000000876 -0.000001071 2 9 0.000000114 -0.000000792 -0.000000321 3 9 -0.000000152 0.000000133 -0.000000178 4 8 -0.000000091 0.000000403 -0.000000171 5 7 -0.000000570 -0.000000324 0.000000734 6 7 0.000000045 -0.000000155 -0.000000086 7 7 0.000000082 0.000000104 0.000000803 8 7 -0.000000128 -0.000000353 0.000001235 9 7 -0.000000288 0.000000980 0.000000243 10 6 0.000000331 -0.000000231 0.000000490 11 6 0.000000153 0.000000097 -0.000000402 12 6 0.000000077 -0.000000413 0.000000050 13 6 -0.000000064 0.000000110 -0.000000534 14 6 0.000000117 0.000000100 -0.000001007 15 6 0.000000150 -0.000000242 -0.000000286 16 6 -0.000000015 -0.000000553 0.000000467 17 6 -0.000000115 0.000000538 -0.000000092 18 6 -0.000000122 -0.000000139 -0.000000480 19 6 -0.000000210 -0.000000315 -0.000000399 20 6 -0.000000425 0.000000406 0.000000144 21 6 0.000000344 -0.000000737 0.000001227 22 6 0.000000372 -0.000000824 -0.000000391 23 6 0.000000575 0.000000290 -0.000000317 24 6 0.000000184 -0.000000025 -0.000000249 25 6 -0.000000289 -0.000000236 0.000001938 26 6 0.000000254 -0.000000114 -0.000000518 27 6 -0.000000142 0.000000524 -0.000000148 28 6 -0.000000363 -0.000000104 -0.000000034 29 6 0.000000019 0.000000744 0.000000156 30 6 -0.000000034 0.000000571 -0.000000137 31 6 0.000000235 0.000000952 -0.000000122 32 1 0.000000176 -0.000000518 -0.000000600 33 1 -0.000000068 -0.000000352 0.000000485 34 1 -0.000000120 -0.000000922 0.000000296 35 1 0.000000038 0.000000658 -0.000000708 36 1 0.000000041 0.000000414 -0.000000939 37 1 0.000000107 0.000000212 -0.000001253 38 1 0.000000053 0.000000623 0.000000513 39 1 -0.000000001 0.000000764 0.000000191 40 1 0.000000162 -0.000000680 -0.000000260 41 1 -0.000000036 0.000000876 0.000000127 42 1 -0.000000283 -0.000000927 0.000001126 43 1 0.000000248 -0.000001006 -0.000000575 44 1 -0.000000279 0.000000235 0.000001795 45 1 0.000000099 -0.000000662 -0.000000412 46 1 -0.000000034 0.000000702 -0.000000115 47 1 0.000000098 -0.000000139 -0.000000252 48 1 -0.000000131 0.000001201 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000103 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 117 DE= 1.50D-11 DEPred=-2.48D-11 R=-6.06D-01 Trust test=-6.06D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.36274466D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Quartic linear search produced a step of -0.59280. Iteration 1 RMS(Cart)= 0.00003286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 -0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 -0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 0.00000 2.45141 R11 2.60168 -0.00000 -0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 -0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 0.00000 2.49893 R14 2.55655 -0.00000 -0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 -0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 -0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 -0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05990 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 -0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 -0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 -0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 -0.00000 0.00000 2.04192 R40 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 -0.00000 0.00000 2.65047 R42 2.04336 -0.00000 -0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 -0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 -0.00000 0.00000 -0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 -0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 -0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 -0.00000 0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 -0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 -0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 0.00000 -0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 -0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 -0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 -0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 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-3.04780 D47 1.13563 -0.00000 -0.00000 -0.00000 -0.00001 1.13562 D48 -3.08662 0.00000 -0.00000 -0.00000 -0.00000 -3.08662 D49 0.06279 0.00000 -0.00000 -0.00000 -0.00000 0.06278 D50 1.13725 0.00000 -0.00000 -0.00000 -0.00000 1.13724 D51 -1.99653 0.00000 -0.00000 -0.00000 -0.00001 -1.99654 D52 -0.97493 -0.00000 -0.00000 -0.00000 -0.00000 -0.97493 D53 2.17448 -0.00000 -0.00000 -0.00000 -0.00000 2.17448 D54 1.12485 0.00000 0.00000 0.00000 0.00000 1.12486 D55 -0.97670 0.00000 0.00000 0.00000 0.00000 -0.97669 D56 -3.06752 0.00000 0.00000 0.00000 0.00000 -3.06751 D57 -1.06892 -0.00000 0.00000 -0.00000 0.00000 -1.06891 D58 3.11272 -0.00000 0.00000 0.00000 0.00000 3.11272 D59 1.02190 -0.00000 0.00000 0.00000 0.00000 1.02190 D60 -3.11860 0.00000 0.00000 0.00000 0.00000 -3.11860 D61 1.06303 0.00000 0.00000 0.00000 0.00000 1.06304 D62 -1.02779 0.00000 0.00000 0.00000 0.00000 -1.02778 D63 1.93910 0.00000 0.00002 0.00000 0.00002 1.93911 D64 -1.23013 0.00000 0.00001 0.00000 0.00002 -1.23012 D65 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-0.00000 0.00000 -3.13571 D102 0.01444 0.00000 0.00001 -0.00000 0.00001 0.01444 D103 0.00506 -0.00000 0.00000 -0.00000 0.00000 0.00506 D104 -3.12797 0.00000 0.00001 -0.00000 0.00000 -3.12796 D105 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13657 D106 -0.00305 -0.00000 -0.00000 0.00000 -0.00000 -0.00305 D107 -0.00422 -0.00000 -0.00000 0.00000 -0.00000 -0.00422 D108 3.13934 0.00000 -0.00000 0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 -0.00000 0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 D111 3.13071 0.00000 -0.00000 0.00000 -0.00000 3.13071 D112 -0.00691 -0.00000 -0.00000 0.00000 -0.00000 -0.00691 D113 0.00078 0.00000 0.00000 -0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 -0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 -0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13657 -0.00000 -0.00000 0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 -0.00000 0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 -0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 -0.00000 0.00000 0.00000 -0.00090 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=-3.543002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735711 2.573460 2 9 0 -3.567714 -1.080804 1.756220 3 9 0 -7.015165 -1.102654 -1.407335 4 8 0 -0.869542 0.254842 -1.276628 5 7 0 -2.101417 2.039941 0.701062 6 7 0 1.542118 -1.029967 0.243575 7 7 0 -1.792111 2.733227 -0.416282 8 7 0 -3.458194 3.759789 0.705548 9 7 0 8.625541 0.996960 -1.659497 10 6 0 -1.554068 -0.222826 -0.148141 11 6 0 -0.890934 -1.577606 0.259572 12 6 0 -1.412765 0.801642 1.002534 13 6 0 -3.035295 -0.462271 -0.472183 14 6 0 -0.803684 -2.531189 -0.935101 15 6 0 0.471257 -1.400487 0.875061 16 6 0 -3.968250 -0.876545 0.479094 17 6 0 -3.517114 -0.278008 -1.770392 18 6 0 2.642941 -0.980767 1.068927 19 6 0 -5.306171 -1.098202 0.197457 20 6 0 -4.851311 -0.488157 -2.104649 21 6 0 -3.097139 2.664155 1.352009 22 6 0 2.394492 -1.330952 2.373638 23 6 0 -5.726274 -0.895028 -1.109087 24 6 0 3.935804 -0.567074 0.504064 25 6 0 -2.635857 3.752550 -0.368679 26 6 0 5.120703 -0.612686 1.253616 27 6 0 3.993202 -0.111797 -0.821312 28 6 0 6.326432 -0.211307 0.702665 29 6 0 5.194626 0.291258 -1.382642 30 6 0 6.371503 0.245296 -0.622807 31 6 0 7.614129 0.659701 -1.195126 32 1 0 -1.539167 -2.019391 1.023182 33 1 0 -0.350885 1.020551 1.141933 34 1 0 -1.825746 0.413257 1.933568 35 1 0 -0.142108 -2.116919 -1.697054 36 1 0 -1.792071 -2.691351 -1.373494 37 1 0 -0.407289 -3.498343 -0.614853 38 1 0 -1.043318 1.214378 -1.337372 39 1 0 -2.808359 0.031750 -2.530125 40 1 0 -5.993343 -1.417636 0.971681 41 1 0 -5.213280 -0.341958 -3.116036 42 1 0 -3.514939 2.294110 2.278053 43 1 0 3.077212 -1.367809 3.210359 44 1 0 -2.648519 4.514073 -1.136229 45 1 0 5.108002 -0.972502 2.277385 46 1 0 3.076949 -0.079033 -1.400295 47 1 0 7.237928 -0.251437 1.289567 48 1 0 5.229522 0.643755 -2.408132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741262 4.679046 0.000000 4 O 4.623870 4.273435 6.295122 0.000000 5 N 5.083527 3.605889 6.202110 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126956 4.786332 7 N 5.943732 4.734909 6.555643 2.780957 1.350842 8 N 7.164150 4.954518 6.384330 4.786940 2.190603 9 N 9.356669 12.831979 15.783017 9.531732 11.033026 10 C 3.868395 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364775 2.391283 3.840160 12 C 3.680463 2.958961 6.389107 2.405963 1.448624 13 C 5.015973 2.373148 4.138111 2.419064 2.917139 14 C 3.915309 4.121490 6.391104 2.807659 5.025572 15 C 1.752095 4.146314 7.832276 3.027808 4.299473 16 C 5.225327 1.353957 3.590743 3.736922 3.469903 17 C 6.255215 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249369 9.971246 4.400670 5.636394 19 C 6.528649 2.335011 2.344363 4.866963 4.513536 20 C 7.397160 4.111588 2.355019 4.134266 4.671746 21 C 5.965240 3.795991 6.095388 4.204367 1.343442 22 C 1.713746 5.999307 10.143447 5.147145 5.862903 23 C 7.489789 3.592197 1.339141 4.993808 5.003027 24 C 3.981609 7.624605 11.129421 5.190160 6.579010 25 C 7.083935 5.361424 6.620434 4.022213 2.088780 26 C 4.709848 8.715523 12.433826 6.560318 7.713674 27 C 4.973598 8.046744 11.068394 4.897756 6.640179 28 C 6.084225 9.987999 13.536794 7.477762 8.723345 29 C 6.292201 9.408168 12.289125 6.065204 7.786653 30 C 6.770533 10.305647 13.477215 7.270509 8.761493 31 C 8.196129 11.695017 14.736593 8.493717 9.994620 32 H 2.772039 2.352295 6.060888 3.302977 4.110726 33 H 3.292269 3.891147 7.444420 2.589353 2.073134 34 H 3.408381 2.301765 6.355288 3.353323 2.059409 35 H 4.377551 4.973270 6.953530 2.516182 5.183564 36 H 4.786384 3.942319 5.459470 3.088770 5.175385 37 H 3.819866 4.631928 7.073286 3.839013 5.939216 38 H 5.213671 4.605513 6.405972 0.977034 2.440562 39 H 6.462996 4.493011 4.499415 2.319492 3.869519 40 H 6.929775 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754751 5.470592 42 H 5.868729 3.415427 6.113237 4.877754 2.132966 43 H 2.449010 6.808225 11.101778 6.192165 6.687864 44 H 8.019490 6.365048 7.119601 4.617956 3.129902 45 H 4.442810 8.692030 12.671435 7.061757 7.970905 46 H 4.898034 7.424195 10.143895 3.962519 5.976724 47 H 6.786612 10.847466 14.530950 8.518964 9.634319 48 H 7.114955 9.884700 12.409024 6.215314 8.084496 6 7 8 9 10 6 N 0.000000 7 N 5.070910 0.000000 8 N 6.939618 2.255696 0.000000 9 N 7.609534 10.634269 12.619164 0.000000 10 C 3.223552 2.977720 4.496187 10.363229 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558391 2.426513 3.608685 10.387115 1.547112 13 C 4.667687 3.429263 4.403599 11.811612 1.535048 14 C 3.024191 5.381472 7.022432 10.093704 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517532 4.309029 4.669799 12.910738 2.578574 17 C 5.497029 3.725156 4.736829 12.209910 2.547212 18 C 1.376750 5.972377 7.734905 6.866382 4.435157 19 C 6.848783 5.234992 5.222380 14.210227 3.868332 20 C 6.832543 4.752536 5.280438 13.565739 3.843193 21 C 6.033064 2.198800 1.322379 12.217607 3.600857 22 C 2.313936 6.467523 7.934236 7.778902 4.814400 23 C 7.394418 5.396467 5.486748 14.486447 4.333887 24 C 2.451910 6.674432 8.569337 5.396372 5.539186 25 C 6.379874 1.324081 1.352869 11.665272 4.125835 26 C 3.741735 7.859434 9.644501 4.833329 6.831507 27 C 2.825745 6.459726 8.534856 4.836369 5.589069 28 C 4.875513 8.708218 10.559759 3.510786 7.926303 29 C 4.210824 7.464018 9.553143 3.513664 6.879909 30 C 5.069505 8.536806 10.523266 2.592375 7.953561 31 C 6.464841 9.663513 11.654160 1.162900 9.269891 32 H 3.328823 4.972265 6.097743 10.936929 2.144730 33 H 2.931745 2.727348 4.165240 9.403446 2.158223 34 H 4.035031 3.302301 3.920739 11.067078 2.193609 35 H 2.790004 5.280796 7.162724 9.304263 2.824952 36 H 4.061025 5.508386 6.979656 11.054957 2.766180 37 H 3.260362 6.386676 7.983229 10.143522 3.501704 38 H 3.771069 1.927694 4.060082 9.676666 1.934087 39 H 5.267571 3.577580 4.978970 11.507550 2.704053 40 H 7.580474 6.066833 5.770922 15.048758 4.731673 41 H 7.575998 5.333839 5.874450 13.979527 4.713006 42 H 6.384544 3.228064 2.150396 12.828801 4.008291 43 H 3.357448 7.326755 8.676281 7.751876 5.834318 44 H 7.085314 2.103133 2.148642 11.821520 4.961084 45 H 4.105511 8.282502 9.911859 5.634794 7.129402 46 H 2.441781 5.708313 7.866335 5.657899 4.799467 47 H 5.843155 9.662285 11.438445 3.490121 8.908817 48 H 4.840439 7.591883 9.740692 3.495448 7.202473 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487820 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430592 5.906457 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858860 5.824877 20 C 4.739307 4.810588 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620226 6.122287 5.429755 22 C 3.914605 4.574177 6.191599 4.755697 2.439139 23 C 5.071455 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543379 7.039906 5.328385 3.582639 25 C 5.643582 3.476210 4.234972 6.569861 6.144497 26 C 6.169196 6.689513 8.337945 6.600719 4.730886 27 C 5.212647 5.777998 7.045885 5.373688 4.116127 28 C 7.358904 7.810964 9.438495 7.674808 5.977202 29 C 6.574463 7.043237 8.314346 6.644263 5.501768 30 C 7.539533 7.971581 9.434575 7.699981 6.305959 31 C 8.913910 9.291646 10.732740 9.006052 7.716909 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235992 3.112286 35 H 2.163328 4.173769 3.550873 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743661 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623739 4.939887 40 H 5.154344 5.089974 3.427464 5.639891 6.465345 41 H 5.621765 5.719646 3.427543 5.384585 7.025902 42 H 5.094099 2.876376 3.923199 6.399904 5.613215 43 H 4.949478 5.453522 7.193321 5.796520 3.499383 44 H 6.491989 4.459096 5.035331 7.285574 6.982859 45 H 6.358062 6.877008 8.610096 6.906345 4.863033 46 H 4.554665 5.167854 6.194174 4.613978 3.703123 47 H 8.300482 8.719281 10.425322 8.649505 6.876043 48 H 7.036410 7.468437 8.560280 6.974931 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819229 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749315 4.310694 6.805447 4.513107 4.996265 22 C 6.654342 7.295804 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797609 1.470274 9.262300 9.166515 25 C 4.891064 4.357386 7.234411 5.566047 5.089737 26 C 9.125710 9.157976 2.511752 10.491468 10.523047 27 C 8.103123 7.571870 2.480184 9.406870 8.945055 28 C 10.318575 10.149673 3.780783 11.677296 11.528208 29 C 9.422745 8.738927 3.760231 10.709531 10.101962 30 C 10.458643 9.968729 4.274034 11.783289 11.343957 31 C 11.803160 11.185473 5.703488 13.113492 12.551176 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138074 4.493651 3.601888 5.471380 5.750681 34 H 2.892992 4.130120 4.760259 4.172763 5.125796 35 H 4.573129 3.844170 4.086318 5.594149 4.999559 36 H 3.385464 2.992913 5.344235 4.165922 3.840261 37 H 4.555325 4.623509 4.298513 5.515393 5.570462 38 H 4.028242 2.921367 4.919090 5.086810 4.241244 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673526 4.796425 7.078579 4.364077 5.360501 43 H 7.572297 8.335507 2.219037 8.912428 9.585644 44 H 5.780114 4.911279 7.940751 6.351335 5.550895 45 H 9.253184 9.552981 2.745353 10.620588 10.891498 46 H 7.335050 6.607438 2.664309 8.594662 7.969994 47 H 11.252824 11.181904 4.657736 12.619989 12.558919 48 H 9.759426 8.818163 4.628111 10.992012 10.148720 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063311 8.846821 0.000000 24 C 7.786022 2.540563 9.801304 0.000000 25 C 2.087619 7.659420 5.630175 7.912494 0.000000 26 C 8.847616 3.033576 11.104909 1.402817 9.047174 27 C 7.918469 3.774906 9.755228 1.402566 7.686512 28 C 9.873885 4.416549 12.207278 2.425100 9.858121 29 C 9.047780 4.958020 10.988547 2.425083 8.621202 30 C 9.970254 5.223013 12.161128 2.804000 9.669434 31 C 11.190934 6.628981 13.430970 4.233474 10.738294 32 H 4.946818 4.215609 4.831421 5.688060 6.037823 33 H 3.207410 3.818869 6.134439 4.615532 3.868703 34 H 2.649753 4.587628 5.116980 6.016643 4.136121 35 H 6.394346 4.860310 5.746445 4.886339 6.514141 36 H 6.149229 5.780916 4.332972 6.391113 6.576131 37 H 7.005727 4.634505 5.942484 5.357870 7.589635 38 H 3.681413 5.662936 5.141185 5.599653 3.149106 39 H 4.699352 7.278291 3.375277 7.419477 4.306503 40 H 5.019329 8.504633 2.161953 9.976477 6.308733 41 H 5.786034 9.433601 2.144037 9.841826 5.563819 42 H 1.081225 6.933367 5.151050 8.176000 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465621 44 H 3.132855 8.480298 6.223479 8.477142 1.081300 45 H 9.022524 2.738775 11.351464 2.164044 9.449609 46 H 7.295178 4.034305 8.845755 2.145321 6.955675 47 H 10.738631 5.079314 13.199935 3.408909 10.783011 48 H 9.357027 5.899338 11.139337 3.408915 8.699894 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135811 8.077100 7.514723 8.391472 33 H 5.711236 4.899758 6.804189 6.136615 6.993271 34 H 7.054647 6.459504 8.268204 7.765163 8.588257 35 H 6.218227 4.678485 7.157654 5.863353 7.011505 36 H 7.681731 6.358332 8.739058 7.596708 8.708121 37 H 6.509754 5.556585 7.608118 6.806764 7.743831 38 H 6.931561 5.233697 7.778659 6.306041 7.511944 39 H 8.809202 7.014405 9.693009 8.088995 9.378345 40 H 11.146724 10.229913 12.381617 11.560009 12.577645 41 H 11.223118 9.490945 12.155842 10.570248 11.864580 42 H 9.169147 8.471518 10.276747 9.657568 10.504968 43 H 2.928295 4.320992 4.264206 5.322744 5.305434 44 H 9.610195 8.100019 10.308273 8.911107 9.992340 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308641 3.266093 0.000000 34 H 9.947899 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236408 4.734748 0.000000 36 H 9.986890 2.501908 4.709841 4.536120 1.776806 37 H 9.053685 2.480242 4.848698 4.879250 1.774771 38 H 8.676364 4.034271 2.581470 3.457317 3.469739 39 H 10.526387 4.294650 4.527794 4.586462 3.524157 40 H 13.934622 4.494935 6.149071 4.652554 6.469010 41 H 13.009061 5.783253 6.605272 6.127335 5.557048 42 H 11.772443 4.907613 3.594990 2.551402 6.828956 43 H 6.640987 5.149686 4.662027 5.370417 5.916746 44 H 10.962737 6.969926 4.761706 5.188189 7.111025 45 H 4.582913 6.844988 5.921229 7.079223 6.683525 46 H 4.601503 5.562981 4.407046 5.949236 3.821436 47 H 2.673087 8.957345 7.696092 9.110803 8.177093 48 H 2.675443 8.042476 6.624642 8.287357 6.081230 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679205 2.436522 0.000000 40 H 4.977236 6.168502 6.063165 4.950504 0.000000 41 H 4.501197 6.270266 4.793163 2.503316 4.298257 42 H 6.415364 7.181845 4.510657 5.360606 4.650393 43 H 6.817139 5.595817 6.657951 8.339777 9.342865 44 H 7.260024 8.336291 3.674931 4.696778 7.128556 45 H 7.993395 6.720368 7.462416 9.316086 11.186727 46 H 5.525602 4.944544 4.318967 5.993801 9.470392 47 H 9.725531 8.521652 8.810702 10.751657 13.286369 48 H 7.841949 7.221251 6.389105 8.062070 11.900637 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478927 7.598374 0.000000 44 H 5.837694 4.163681 9.288345 0.000000 45 H 11.662566 9.220947 2.269541 10.095488 0.000000 46 H 8.469994 7.912966 4.787387 7.344885 4.295206 47 H 13.207957 11.094190 4.716703 11.239947 2.456075 48 H 10.513081 10.057315 6.343995 8.869083 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380206623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3501 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 -0.000000909 -0.000000661 2 9 0.000000109 -0.000000823 -0.000000267 3 9 0.000000081 0.000000167 -0.000000145 4 8 -0.000000077 0.000000418 0.000000127 5 7 -0.000000014 -0.000000360 0.000000668 6 7 -0.000000053 -0.000000099 -0.000000258 7 7 -0.000000216 0.000000097 0.000001132 8 7 -0.000000240 -0.000000327 0.000001428 9 7 -0.000000133 0.000001023 0.000000169 10 6 0.000000139 -0.000000018 0.000000040 11 6 0.000000189 -0.000000148 -0.000000452 12 6 -0.000000011 -0.000000398 0.000000353 13 6 0.000000113 0.000000058 -0.000000092 14 6 0.000000129 0.000000283 -0.000000880 15 6 0.000000186 -0.000000260 -0.000000579 16 6 -0.000000016 -0.000000451 0.000000075 17 6 -0.000000189 0.000000489 -0.000000163 18 6 0.000000064 -0.000000224 -0.000000543 19 6 -0.000000041 -0.000000339 -0.000000308 20 6 -0.000000100 0.000000493 0.000000078 21 6 -0.000000078 -0.000000699 0.000001189 22 6 0.000000196 -0.000000740 -0.000000513 23 6 0.000000058 0.000000151 -0.000000236 24 6 0.000000096 0.000000002 -0.000000218 25 6 -0.000000105 -0.000000120 0.000001531 26 6 -0.000000035 -0.000000228 -0.000000401 27 6 -0.000000113 0.000000475 -0.000000010 28 6 -0.000000058 -0.000000064 0.000000060 29 6 -0.000000282 0.000000781 -0.000000144 30 6 -0.000000118 0.000000510 0.000000007 31 6 0.000000309 0.000000952 -0.000000123 32 1 0.000000093 -0.000000458 -0.000000658 33 1 -0.000000038 -0.000000449 0.000000430 34 1 -0.000000001 -0.000000840 0.000000265 35 1 0.000000041 0.000000611 -0.000000729 36 1 0.000000061 0.000000409 -0.000000919 37 1 0.000000139 0.000000217 -0.000001246 38 1 -0.000000097 0.000000453 0.000000526 39 1 -0.000000055 0.000000785 0.000000150 40 1 0.000000107 -0.000000665 -0.000000300 41 1 -0.000000048 0.000000876 0.000000105 42 1 -0.000000109 -0.000001042 0.000001051 43 1 0.000000179 -0.000001025 -0.000000525 44 1 -0.000000275 0.000000281 0.000001783 45 1 0.000000128 -0.000000599 -0.000000499 46 1 -0.000000023 0.000000689 -0.000000087 47 1 0.000000117 -0.000000121 -0.000000278 48 1 -0.000000071 0.000001189 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000053 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= -1.36D-12 DEPred=-3.54D-11 R= 3.85D-02 Trust test= 3.85D-02 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.98891324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13223 D5 -2.78680 -0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D10 -0.99325 -0.00000 0.00000 -0.00000 -0.00000 -0.99325 D11 1.09056 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.219211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741266 -1.735692 2.573471 2 9 0 -3.567718 -1.080801 1.756221 3 9 0 -7.015159 -1.102666 -1.407345 4 8 0 -0.869539 0.254842 -1.276622 5 7 0 -2.101424 2.039945 0.701057 6 7 0 1.542119 -1.029965 0.243581 7 7 0 -1.792114 2.733228 -0.416288 8 7 0 -3.458204 3.759789 0.705531 9 7 0 8.625542 0.996953 -1.659505 10 6 0 -1.554068 -0.222824 -0.148136 11 6 0 -0.890933 -1.577602 0.259584 12 6 0 -1.412772 0.801647 1.002536 13 6 0 -3.035294 -0.462273 -0.472182 14 6 0 -0.803683 -2.531191 -0.935085 15 6 0 0.471258 -1.400479 0.875071 16 6 0 -3.968250 -0.876546 0.479093 17 6 0 -3.517109 -0.278014 -1.770393 18 6 0 2.642943 -0.980761 1.068931 19 6 0 -5.306170 -1.098207 0.197452 20 6 0 -4.851304 -0.488166 -2.104653 21 6 0 -3.097151 2.664158 1.351997 22 6 0 2.394495 -1.330937 2.373645 23 6 0 -5.726270 -0.895037 -1.109093 24 6 0 3.935806 -0.567073 0.504064 25 6 0 -2.635862 3.752549 -0.368692 26 6 0 5.120715 -0.612736 1.253598 27 6 0 3.993193 -0.111750 -0.821296 28 6 0 6.326443 -0.211358 0.702645 29 6 0 5.194618 0.291303 -1.382629 30 6 0 6.371504 0.245293 -0.622811 31 6 0 7.614131 0.659696 -1.195132 32 1 0 -1.539166 -2.019384 1.023195 33 1 0 -0.350892 1.020559 1.141940 34 1 0 -1.825755 0.413265 1.933569 35 1 0 -0.142108 -2.116923 -1.697041 36 1 0 -1.792070 -2.691356 -1.373477 37 1 0 -0.407286 -3.498342 -0.614834 38 1 0 -1.043316 1.214377 -1.337370 39 1 0 -2.808353 0.031743 -2.530125 40 1 0 -5.993344 -1.417640 0.971675 41 1 0 -5.213271 -0.341971 -3.116042 42 1 0 -3.514954 2.294115 2.278040 43 1 0 3.077216 -1.367784 3.210366 44 1 0 -2.648523 4.514070 -1.136244 45 1 0 5.108021 -0.972593 2.277353 46 1 0 3.076934 -0.078950 -1.400266 47 1 0 7.237947 -0.251528 1.289532 48 1 0 5.229506 0.643837 -2.408107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434424 0.000000 3 F 8.741267 4.679047 0.000000 4 O 4.623865 4.273435 6.295122 0.000000 5 N 5.083527 3.605890 6.202109 2.935191 0.000000 6 N 2.562773 5.329268 8.715379 3.126953 4.786338 7 N 5.943729 4.734911 6.555644 2.780956 1.350842 8 N 7.164151 4.954519 6.384328 4.786938 2.190602 9 N 9.356668 12.831985 15.783013 9.531730 11.033036 10 C 3.868394 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364775 2.391283 3.840160 12 C 3.680462 2.958961 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138110 2.419064 2.917139 14 C 3.915310 4.121486 6.391099 2.807661 5.025572 15 C 1.752095 4.146317 7.832277 3.027805 4.299475 16 C 5.225332 1.353957 3.590743 3.736922 3.469903 17 C 6.255216 3.617186 3.612230 2.745428 3.672215 18 C 2.539673 6.249375 9.971246 4.400666 5.636401 19 C 6.528655 2.335011 2.344363 4.866963 4.513536 20 C 7.397162 4.111588 2.355019 4.134266 4.671745 21 C 5.965242 3.795991 6.095385 4.204366 1.343442 22 C 1.713746 5.999314 10.143450 5.147141 5.862907 23 C 7.489793 3.592197 1.339141 4.993808 5.003026 24 C 3.981608 7.624611 11.129420 5.190157 6.579019 25 C 7.083932 5.361426 6.620435 4.022212 2.088780 26 C 4.709848 8.715537 12.433828 6.560323 7.713708 27 C 4.973597 8.046741 11.068387 4.897742 6.640159 28 C 6.084224 9.988011 13.536795 7.477766 8.723377 29 C 6.292200 9.408165 12.289117 6.065192 7.786637 30 C 6.770532 10.305652 13.477212 7.270507 8.761502 31 C 8.196129 11.695023 14.736589 8.493715 9.994630 32 H 2.772040 2.352294 6.060891 3.302978 4.110724 33 H 3.292265 3.891147 7.444420 2.589354 2.073134 34 H 3.408384 2.301764 6.355286 3.353323 2.059409 35 H 4.377552 4.973266 6.953522 2.516183 5.183565 36 H 4.786385 3.942312 5.459464 3.088774 5.175384 37 H 3.819869 4.631925 7.073282 3.839014 5.939216 38 H 5.213666 4.605513 6.405973 0.977035 2.440561 39 H 6.462996 4.493012 4.499415 2.319492 3.869517 40 H 6.929781 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597133 4.754751 5.470590 42 H 5.868733 3.415427 6.113233 4.877754 2.132966 43 H 2.449011 6.808234 11.101782 6.192160 6.687866 44 H 8.019487 6.365049 7.119602 4.617955 3.129902 45 H 4.442809 8.692050 12.671440 7.061767 7.970959 46 H 4.898033 7.424184 10.143884 3.962493 5.976676 47 H 6.786612 10.847483 14.530953 8.518972 9.634365 48 H 7.114954 9.884692 12.409013 6.215297 8.084463 6 7 8 9 10 6 N 0.000000 7 N 5.070913 0.000000 8 N 6.939623 2.255696 0.000000 9 N 7.609534 10.634275 12.619175 0.000000 10 C 3.223552 2.977720 4.496186 10.363230 0.000000 11 C 2.493973 4.455579 5.939486 10.043631 1.562500 12 C 3.558397 2.426513 3.608685 10.387124 1.547111 13 C 4.667686 3.429263 4.403598 11.811611 1.535048 14 C 3.024189 5.381473 7.022431 10.093704 2.551651 15 C 1.297229 4.886511 6.488281 8.869278 2.556515 16 C 5.517533 4.309030 4.669799 12.910740 2.578574 17 C 5.497027 3.725156 4.736826 12.209906 2.547213 18 C 1.376749 5.972380 7.734913 6.866382 4.435158 19 C 6.848784 5.234993 5.222379 14.210228 3.868332 20 C 6.832540 4.752537 5.280435 13.565733 3.843193 21 C 6.033071 2.198800 1.322379 12.217620 3.600857 22 C 2.313936 6.467523 7.934242 7.778901 4.814400 23 C 7.394417 5.396468 5.486746 14.486444 4.333887 24 C 2.451910 6.674437 8.569348 5.396372 5.539187 25 C 6.379877 1.324081 1.352869 11.665278 4.125835 26 C 3.741733 7.859465 9.644543 4.833330 6.831516 27 C 2.825748 6.459700 8.534832 4.836369 5.589060 28 C 4.875512 8.708247 10.559798 3.510787 7.926311 29 C 4.210826 7.463996 9.553122 3.513665 6.879902 30 C 5.069505 8.536811 10.523277 2.592376 7.953562 31 C 6.464842 9.663518 11.654171 1.162900 9.269893 32 H 3.328823 4.972264 6.097742 10.936930 2.144730 33 H 2.931755 2.727348 4.165240 9.403458 2.158223 34 H 4.035040 3.302301 3.920739 11.067090 2.193609 35 H 2.790002 5.280797 7.162723 9.304263 2.824951 36 H 4.061023 5.508387 6.979653 11.054957 2.766181 37 H 3.260359 6.386676 7.983228 10.143520 3.501704 38 H 3.771067 1.927693 4.060081 9.676665 1.934087 39 H 5.267568 3.577579 4.978967 11.507543 2.704054 40 H 7.580475 6.066834 5.770922 15.048760 4.731673 41 H 7.575994 5.333838 5.874446 13.979519 4.713006 42 H 6.384553 3.228064 2.150396 12.828817 4.008290 43 H 3.357448 7.326752 8.676285 7.751874 5.834318 44 H 7.085316 2.103133 2.148642 11.821524 4.961084 45 H 4.105506 8.282552 9.911926 5.634795 7.129416 46 H 2.441786 5.708256 7.866278 5.657899 4.799449 47 H 5.843153 9.662329 11.438504 3.490121 8.908829 48 H 4.840442 7.591841 9.740647 3.495448 7.202461 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078114 0.000000 15 C 1.505245 2.900892 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395334 3.840864 4.487821 17 C 3.564623 3.644591 1.396942 3.624531 4.915840 18 C 3.674172 4.430600 5.906457 4.277750 2.220352 19 C 4.441621 4.406377 2.451469 4.858855 5.824879 20 C 4.739307 4.810588 2.442033 4.682422 6.167718 21 C 4.904416 2.535390 3.620225 6.122286 5.429758 22 C 3.914605 4.574182 6.191601 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190293 6.527000 24 C 4.937443 5.543388 7.039906 5.328383 3.582639 25 C 5.643582 3.476210 4.234971 6.569860 6.144496 26 C 6.169192 6.689541 8.337951 6.600703 4.730884 27 C 5.212649 5.777986 7.045877 5.373701 4.116128 28 C 7.358902 7.810989 9.438500 7.674795 5.977200 29 C 6.574465 7.043228 8.314339 6.644274 5.501769 30 C 7.539533 7.971589 9.434574 7.699980 6.305959 31 C 8.913911 9.291655 10.732740 9.006052 7.716909 32 H 1.094751 2.823937 2.626623 2.153542 2.108741 33 H 2.796540 1.093134 3.465572 4.139320 2.570714 34 H 2.763996 1.090055 2.831465 4.235992 3.112291 35 H 2.163328 4.173770 3.550869 1.090814 2.739575 36 H 2.172414 4.241507 2.706797 1.093046 3.441654 37 H 2.165124 4.702850 4.018020 1.093194 2.718949 38 H 3.220035 2.404580 2.743662 3.774723 3.745170 39 H 3.748195 3.875577 2.128540 3.623739 4.939885 40 H 5.154344 5.089974 3.427464 5.639886 6.465347 41 H 5.621765 5.719645 3.427543 5.384582 7.025901 42 H 5.094100 2.876377 3.923197 6.399902 5.613220 43 H 4.949479 5.453525 7.193322 5.796521 3.499384 44 H 6.491989 4.459096 5.035331 7.285574 6.982858 45 H 6.358055 6.877050 8.610107 6.906317 4.863028 46 H 4.554671 5.167820 6.194159 4.614007 3.703126 47 H 8.300479 8.719316 10.425331 8.649485 6.876041 48 H 7.036414 7.468416 8.560268 6.974952 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638272 6.819227 0.000000 19 C 1.385094 2.783140 7.997604 0.000000 20 C 2.757965 1.391392 8.153406 2.424612 0.000000 21 C 3.749314 4.310691 6.805457 4.513106 4.996262 22 C 6.654347 7.295804 1.373546 8.005637 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910152 7.797606 1.470274 9.262302 9.166512 25 C 4.891065 4.357385 7.234416 5.566048 5.089736 26 C 9.125718 9.157978 2.511751 10.491475 10.523048 27 C 8.103117 7.571860 2.480184 9.406865 8.945045 28 C 10.318583 10.149673 3.780782 11.677303 11.528208 29 C 9.422740 8.738917 3.760231 10.709525 10.101952 30 C 10.458645 9.968725 4.274034 11.783289 11.343952 31 C 11.803162 11.185469 5.703489 13.113492 12.551171 32 H 2.739084 3.840412 4.309393 3.964939 4.806072 33 H 4.138073 4.493651 3.601897 5.471380 5.750680 34 H 2.892991 4.130119 4.760271 4.172761 5.125794 35 H 4.573124 3.844164 4.086316 5.594142 4.999553 36 H 3.385457 2.992912 5.344234 4.165914 3.840258 37 H 4.555322 4.623508 4.298509 5.515389 5.570459 38 H 4.028243 2.921369 4.919087 5.086811 4.241245 39 H 3.350485 1.084195 6.610219 3.867241 2.150578 40 H 2.153235 3.866448 8.647877 1.083359 3.410568 41 H 3.841985 2.166062 8.924245 3.399965 1.084112 42 H 3.673524 4.796422 7.078592 4.364075 5.360496 43 H 7.572302 8.335507 2.219036 8.912434 9.585645 44 H 5.780115 4.911278 7.940754 6.351337 5.550894 45 H 9.253197 9.552986 2.745352 10.620599 10.891501 46 H 7.335037 6.607422 2.664310 8.594650 7.969980 47 H 11.252836 11.181908 4.657736 12.619999 12.558921 48 H 9.759416 8.818149 4.628111 10.992002 10.148707 21 22 23 24 25 21 C 0.000000 22 C 6.867512 0.000000 23 C 5.063309 8.846824 0.000000 24 C 7.786034 2.540562 9.801303 0.000000 25 C 2.087619 7.659421 5.630175 7.912500 0.000000 26 C 8.847656 3.033577 11.104912 1.402816 9.047210 27 C 7.918450 3.774904 9.755220 1.402566 7.686484 28 C 9.873923 4.416549 12.207280 2.425100 9.858155 29 C 9.047764 4.958018 10.988540 2.425083 8.621177 30 C 9.970266 5.223011 12.161125 2.803999 9.669440 31 C 11.190946 6.628980 13.430967 4.233474 10.738300 32 H 4.946816 4.215609 4.831423 5.688059 6.037823 33 H 3.207410 3.818872 6.134438 4.615544 3.868703 34 H 2.649753 4.587638 5.116978 6.016655 4.136121 35 H 6.394345 4.860310 5.746438 4.886336 6.514140 36 H 6.149226 5.780916 4.332966 6.391111 6.576131 37 H 7.005726 4.634504 5.942480 5.357865 7.589635 38 H 3.681412 5.662932 5.141186 5.599652 3.149104 39 H 4.699349 7.278289 3.375277 7.419472 4.306500 40 H 5.019328 8.504639 2.161953 9.976479 6.308734 41 H 5.786030 9.433601 2.144037 9.841821 5.563817 42 H 1.081225 6.933379 5.151046 8.176015 3.147224 43 H 7.604794 1.080540 9.817463 2.949980 8.465620 44 H 3.132855 8.480298 6.223479 8.477146 1.081300 45 H 9.022587 2.738777 11.351470 2.164044 9.449669 46 H 7.295129 4.034303 8.845743 2.145321 6.955614 47 H 10.738686 5.079315 13.199940 3.408909 10.783063 48 H 9.356991 5.899335 11.139326 3.408915 8.699846 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425297 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719205 3.721031 2.453250 2.454569 1.429476 32 H 6.810708 6.135814 8.077097 7.514726 8.391472 33 H 5.711270 4.899745 6.804219 6.136607 6.993282 34 H 7.054678 6.459496 8.268232 7.765158 8.588269 35 H 6.218211 4.678500 7.157641 5.863365 7.011503 36 H 7.681717 6.358344 8.739045 7.596719 8.708120 37 H 6.509728 5.556604 7.608096 6.806780 7.743828 38 H 6.931574 5.233676 7.778671 6.306023 7.511942 39 H 8.809201 7.014393 9.693007 8.088983 9.378338 40 H 11.146732 10.229908 12.381625 11.560005 12.577647 41 H 11.223115 9.490935 12.155839 10.570236 11.864573 42 H 9.169190 8.471503 10.276788 9.657556 10.504983 43 H 2.928298 4.320988 4.264207 5.322740 5.305431 44 H 9.610230 8.099987 10.308307 8.911078 9.992345 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148124 3.873443 1.084846 3.407390 2.157455 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308653 3.266090 0.000000 34 H 9.947912 2.613177 1.780647 0.000000 35 H 8.253530 3.059570 4.236413 4.734749 0.000000 36 H 9.986890 2.501908 4.709843 4.536117 1.776806 37 H 9.053682 2.480243 4.848700 4.879250 1.774771 38 H 8.676363 4.034271 2.581471 3.457316 3.469740 39 H 10.526381 4.294653 4.527795 4.586461 3.524153 40 H 13.934624 4.494936 6.149070 4.652553 6.469003 41 H 13.009053 5.783256 6.605272 6.127334 5.557041 42 H 11.772459 4.907612 3.594991 2.551402 6.828954 43 H 6.640985 5.149687 4.662027 5.370426 5.916747 44 H 10.962742 6.969926 4.761706 5.188189 7.111024 45 H 4.582914 6.844981 5.921279 7.079268 6.683498 46 H 4.601503 5.562987 4.407008 5.949210 3.821471 47 H 2.673088 8.957341 7.696133 9.110842 8.177073 48 H 2.675443 8.042480 6.624620 8.287341 6.081253 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977020 4.810022 0.000000 39 H 3.128248 4.679205 2.436523 0.000000 40 H 4.977227 6.168498 6.063166 4.950504 0.000000 41 H 4.501196 6.270264 4.793164 2.503316 4.298257 42 H 6.415359 7.181844 4.510656 5.360603 4.650391 43 H 6.817140 5.595818 6.657945 8.339774 9.342873 44 H 7.260024 8.336291 3.674930 4.696776 7.128558 45 H 7.993369 6.720324 7.462439 9.316088 11.186740 46 H 5.525629 4.944587 4.318924 5.993783 9.470382 47 H 9.725512 8.521620 8.810721 10.751658 13.286380 48 H 7.841970 7.221281 6.389075 8.062054 11.900629 41 42 43 44 45 41 H 0.000000 42 H 6.239339 0.000000 43 H 10.478926 7.598385 0.000000 44 H 5.837693 4.163681 9.288342 0.000000 45 H 11.662566 9.221013 2.269550 10.095547 0.000000 46 H 8.469980 7.912924 4.787382 7.344820 4.295206 47 H 13.207955 11.094248 4.716706 11.240000 2.456076 48 H 10.513067 10.057284 6.343989 8.869028 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627393 0.0596697 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379336902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2795 2546. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000259 -0.000000960 -0.000000622 2 9 0.000000067 -0.000000825 -0.000000301 3 9 -0.000000068 0.000000152 -0.000000176 4 8 -0.000000060 0.000000442 0.000000138 5 7 -0.000000154 -0.000000476 0.000001122 6 7 0.000000285 0.000000088 -0.000000608 7 7 -0.000000066 0.000000009 0.000001028 8 7 -0.000000119 -0.000000516 0.000001598 9 7 -0.000000033 0.000001066 0.000000127 10 6 -0.000000128 -0.000000063 -0.000000031 11 6 -0.000000107 -0.000000070 -0.000000585 12 6 -0.000000033 -0.000000475 0.000000406 13 6 -0.000000167 -0.000000008 -0.000000075 14 6 0.000000104 0.000000274 -0.000000907 15 6 -0.000000061 -0.000000384 -0.000000313 16 6 0.000000077 -0.000000325 -0.000000420 17 6 0.000000176 0.000000439 0.000000339 18 6 -0.000000014 -0.000000352 -0.000000282 19 6 0.000000277 -0.000000338 -0.000000031 20 6 0.000000001 0.000000554 -0.000000066 21 6 -0.000000068 -0.000000631 0.000001008 22 6 0.000000111 -0.000000743 -0.000000462 23 6 -0.000000080 0.000000093 -0.000000109 24 6 -0.000000003 0.000000036 -0.000000366 25 6 -0.000000394 0.000000200 0.000001496 26 6 0.000000186 -0.000000212 -0.000000270 27 6 0.000000090 0.000000550 -0.000000239 28 6 0.000000168 0.000000202 -0.000000529 29 6 0.000000252 0.000000750 0.000000163 30 6 0.000000040 0.000000596 -0.000000163 31 6 -0.000000621 0.000000629 0.000000316 32 1 0.000000166 -0.000000450 -0.000000675 33 1 -0.000000006 -0.000000430 0.000000432 34 1 0.000000078 -0.000000782 0.000000185 35 1 0.000000061 0.000000620 -0.000000737 36 1 0.000000136 0.000000428 -0.000000873 37 1 0.000000161 0.000000185 -0.000001218 38 1 -0.000000096 0.000000395 0.000000507 39 1 -0.000000088 0.000000787 0.000000121 40 1 0.000000058 -0.000000664 -0.000000348 41 1 -0.000000125 0.000000889 -0.000000004 42 1 0.000000016 -0.000000985 0.000000869 43 1 0.000000108 -0.000001023 -0.000000606 44 1 -0.000000232 0.000000273 0.000001754 45 1 0.000000086 -0.000000574 -0.000000444 46 1 -0.000000066 0.000000639 -0.000000070 47 1 -0.000000043 -0.000000104 -0.000000286 48 1 -0.000000136 0.000001095 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001754 RMS 0.000000504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000555 RMS 0.000000072 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= -2.91D-11 DEPred=-1.22D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.29468541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.063071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735718 2.573458 2 9 0 -3.567713 -1.080800 1.756222 3 9 0 -7.015167 -1.102651 -1.407330 4 8 0 -0.869543 0.254836 -1.276632 5 7 0 -2.101411 2.039941 0.701058 6 7 0 1.542116 -1.029969 0.243575 7 7 0 -1.792106 2.733224 -0.416288 8 7 0 -3.458183 3.759792 0.705545 9 7 0 8.625536 0.996972 -1.659492 10 6 0 -1.554068 -0.222829 -0.148143 11 6 0 -0.890935 -1.577609 0.259572 12 6 0 -1.412762 0.801640 1.002530 13 6 0 -3.035296 -0.462273 -0.472183 14 6 0 -0.803686 -2.531195 -0.935099 15 6 0 0.471256 -1.400491 0.875061 16 6 0 -3.968250 -0.876543 0.479096 17 6 0 -3.517116 -0.278011 -1.770391 18 6 0 2.642940 -0.980769 1.068927 19 6 0 -5.306172 -1.098199 0.197460 20 6 0 -4.851313 -0.488159 -2.104647 21 6 0 -3.097130 2.664158 1.352006 22 6 0 2.394491 -1.330957 2.373637 23 6 0 -5.726276 -0.895026 -1.109083 24 6 0 3.935802 -0.567073 0.504065 25 6 0 -2.635848 3.752550 -0.368684 26 6 0 5.120703 -0.612693 1.253614 27 6 0 3.993198 -0.111786 -0.821308 28 6 0 6.326430 -0.211310 0.702664 29 6 0 5.194622 0.291272 -1.382637 30 6 0 6.371500 0.245303 -0.622804 31 6 0 7.614125 0.659711 -1.195122 32 1 0 -1.539169 -2.019393 1.023182 33 1 0 -0.350881 1.020547 1.141928 34 1 0 -1.825742 0.413257 1.933565 35 1 0 -0.142108 -2.116927 -1.697053 36 1 0 -1.792072 -2.691355 -1.373494 37 1 0 -0.407294 -3.498348 -0.614849 38 1 0 -1.043317 1.214372 -1.337378 39 1 0 -2.808361 0.031744 -2.530126 40 1 0 -5.993344 -1.417630 0.971685 41 1 0 -5.213283 -0.341961 -3.116034 42 1 0 -3.514928 2.294116 2.278051 43 1 0 3.077211 -1.367813 3.210359 44 1 0 -2.648510 4.514072 -1.136235 45 1 0 5.108003 -0.972516 2.277381 46 1 0 3.076944 -0.079018 -1.400289 47 1 0 7.237928 -0.251446 1.289564 48 1 0 5.229516 0.643776 -2.408124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741262 4.679046 0.000000 4 O 4.623872 4.273435 6.295122 0.000000 5 N 5.083530 3.605889 6.202111 2.935192 0.000000 6 N 2.562773 5.329263 8.715381 3.126956 4.786327 7 N 5.943736 4.734909 6.555644 2.780957 1.350842 8 N 7.164153 4.954519 6.384335 4.786941 2.190603 9 N 9.356668 12.831975 15.783017 9.531730 11.033013 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106754 6.364776 2.391284 3.840160 12 C 3.680465 2.958961 6.389108 2.405964 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917140 14 C 3.915307 4.121492 6.391106 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027810 4.299472 16 C 5.225328 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745427 3.672218 18 C 2.539673 6.249367 9.971246 4.400670 5.636389 19 C 6.528649 2.335011 2.344363 4.866963 4.513537 20 C 7.397160 4.111588 2.355019 4.134265 4.671748 21 C 5.965242 3.795992 6.095392 4.204368 1.343442 22 C 1.713746 5.999305 10.143447 5.147147 5.862901 23 C 7.489789 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624602 11.129421 5.190159 6.579002 25 C 7.083938 5.361425 6.620438 4.022214 2.088780 26 C 4.709848 8.715521 12.433826 6.560319 7.713670 27 C 4.973598 8.046740 11.068394 4.897752 6.640164 28 C 6.084225 9.987997 13.536794 7.477762 8.723339 29 C 6.292201 9.408163 12.289125 6.065200 7.786637 30 C 6.770533 10.305643 13.477215 7.270507 8.761481 31 C 8.196129 11.695013 14.736592 8.493715 9.994607 32 H 2.772038 2.352296 6.060888 3.302977 4.110726 33 H 3.292272 3.891147 7.444421 2.589354 2.073134 34 H 3.408382 2.301765 6.355288 3.353323 2.059409 35 H 4.377548 4.973272 6.953534 2.516182 5.183565 36 H 4.786383 3.942322 5.459473 3.088768 5.175386 37 H 3.819863 4.631929 7.073287 3.839013 5.939216 38 H 5.213674 4.605513 6.405973 0.977034 2.440562 39 H 6.462997 4.493011 4.499416 2.319491 3.869520 40 H 6.929775 2.571504 2.608266 5.839984 5.212982 41 H 8.352814 5.195446 2.597134 4.754750 5.470594 42 H 5.868730 3.415429 6.113242 4.877755 2.132966 43 H 2.449010 6.808224 11.101777 6.192167 6.687862 44 H 8.019493 6.365048 7.119604 4.617957 3.129902 45 H 4.442810 8.692030 12.671436 7.061759 7.970906 46 H 4.898034 7.424191 10.143894 3.962513 5.976705 47 H 6.786613 10.847464 14.530950 8.518965 9.634316 48 H 7.114955 9.884695 12.409024 6.215309 8.084478 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609533 10.634256 12.619146 0.000000 10 C 3.223550 2.977720 4.496188 10.363225 0.000000 11 C 2.493974 4.455579 5.939487 10.043630 1.562500 12 C 3.558386 2.426513 3.608685 10.387105 1.547112 13 C 4.667686 3.429263 4.403602 11.811609 1.535048 14 C 3.024192 5.381473 7.022434 10.093708 2.551652 15 C 1.297229 4.886512 6.488278 8.869277 2.556516 16 C 5.517531 4.309029 4.669802 12.910735 2.578575 17 C 5.497029 3.725157 4.736833 12.209909 2.547212 18 C 1.376750 5.972374 7.734899 6.866381 4.435156 19 C 6.848783 5.234992 5.222383 14.210225 3.868332 20 C 6.832543 4.752537 5.280443 13.565738 3.843193 21 C 6.033059 2.198800 1.322379 12.217591 3.600858 22 C 2.313937 6.467523 7.934233 7.778902 4.814400 23 C 7.394418 5.396468 5.486753 14.486446 4.333887 24 C 2.451910 6.674425 8.569328 5.396371 5.539184 25 C 6.379870 1.324081 1.352869 11.665255 4.125836 26 C 3.741735 7.859431 9.644495 4.833329 6.831507 27 C 2.825745 6.459711 8.534839 4.836368 5.589064 28 C 4.875513 8.708213 10.559750 3.510786 7.926302 29 C 4.210824 7.464002 9.553124 3.513664 6.879905 30 C 5.069505 8.536795 10.523251 2.592375 7.953558 31 C 6.464841 9.663500 11.654143 1.162900 9.269887 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931739 2.727349 4.165239 9.403435 2.158223 34 H 4.035026 3.302301 3.920739 11.067068 2.193609 35 H 2.790004 5.280797 7.162727 9.304266 2.824953 36 H 4.061025 5.508385 6.979658 11.054959 2.766180 37 H 3.260366 6.386676 7.983231 10.143530 3.501704 38 H 3.771067 1.927694 4.060083 9.676660 1.934087 39 H 5.267571 3.577581 4.978974 11.507549 2.704053 40 H 7.580474 6.066833 5.770925 15.048756 4.731674 41 H 7.575998 5.333840 5.874455 13.979527 4.713006 42 H 6.384539 3.228064 2.150396 12.828784 4.008292 43 H 3.357448 7.326754 8.676278 7.751875 5.834318 44 H 7.085310 2.103133 2.148642 11.821502 4.961084 45 H 4.105510 8.282504 9.911859 5.634793 7.129403 46 H 2.441781 5.708294 7.866313 5.657898 4.799461 47 H 5.843155 9.662282 11.438439 3.490120 8.908817 48 H 4.840439 7.591863 9.740668 3.495447 7.202467 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078119 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840871 4.487820 17 C 3.564622 3.644591 1.396942 3.624534 4.915840 18 C 3.674173 4.430588 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858863 5.824877 20 C 4.739307 4.810589 2.442033 4.682427 6.167719 21 C 4.904416 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574176 6.191599 4.755696 2.439139 23 C 5.071455 5.093525 2.798980 5.190300 6.527000 24 C 4.937444 5.543373 7.039905 5.328388 3.582639 25 C 5.643583 3.476210 4.234974 6.569862 6.144496 26 C 6.169196 6.689510 8.337945 6.600719 4.730886 27 C 5.212647 5.777987 7.045882 5.373693 4.116127 28 C 7.358904 7.810959 9.438494 7.674809 5.977202 29 C 6.574464 7.043225 8.314343 6.644268 5.501768 30 C 7.539533 7.971572 9.434573 7.699984 6.305959 31 C 8.913910 9.291637 10.732738 9.006055 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465573 4.139317 2.570711 34 H 2.763994 1.090055 2.831466 4.235992 3.112284 35 H 2.163328 4.173768 3.550876 1.090814 2.739574 36 H 2.172414 4.241507 2.706802 1.093046 3.441654 37 H 2.165124 4.702849 4.018023 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939887 40 H 5.154345 5.089975 3.427464 5.639894 6.465344 41 H 5.621765 5.719647 3.427543 5.384586 7.025903 42 H 5.094100 2.876376 3.923202 6.399906 5.613213 43 H 4.949479 5.453521 7.193320 5.796519 3.499383 44 H 6.491990 4.459096 5.035333 7.285576 6.982858 45 H 6.358061 6.877009 8.610097 6.906343 4.863032 46 H 4.554666 5.167839 6.194171 4.613986 3.703123 47 H 8.300482 8.719278 10.425322 8.649505 6.876043 48 H 7.036411 7.468423 8.560276 6.974938 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749318 4.310697 6.805441 4.513111 4.996269 22 C 6.654341 7.295805 1.373546 8.005631 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797608 1.470274 9.262299 9.166516 25 C 4.891066 4.357389 7.234407 5.566050 5.089741 26 C 9.125709 9.157976 2.511752 10.491467 10.523048 27 C 8.103120 7.571869 2.480184 9.406868 8.945054 28 C 10.318574 10.149673 3.780783 11.677295 11.528209 29 C 9.422742 8.738925 3.760231 10.709528 10.101961 30 C 10.458640 9.968728 4.274034 11.783287 11.343957 31 C 11.803157 11.185472 5.703488 13.113489 12.551175 32 H 2.739082 3.840408 4.309393 3.964937 4.806068 33 H 4.138074 4.493651 3.601883 5.471381 5.750681 34 H 2.892992 4.130120 4.760255 4.172763 5.125796 35 H 4.573132 3.844173 4.086317 5.594152 4.999563 36 H 3.385467 2.992914 5.344236 4.165926 3.840263 37 H 4.555326 4.623510 4.298515 5.515394 5.570462 38 H 4.028242 2.921368 4.919089 5.086810 4.241244 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841985 2.166063 8.924249 3.399966 1.084113 42 H 3.673529 4.796428 7.078573 4.364082 5.360505 43 H 7.572296 8.335507 2.219037 8.912427 9.585644 44 H 5.780116 4.911282 7.940747 6.351337 5.550898 45 H 9.253184 9.552982 2.745353 10.620588 10.891499 46 H 7.335046 6.607435 2.664309 8.594659 7.969993 47 H 11.252823 11.181905 4.657736 12.619988 12.558919 48 H 9.759422 8.818161 4.628111 10.992009 10.148719 21 22 23 24 25 21 C 0.000000 22 C 6.867501 0.000000 23 C 5.063315 8.846821 0.000000 24 C 7.786013 2.540563 9.801304 0.000000 25 C 2.087619 7.659418 5.630178 7.912486 0.000000 26 C 8.847610 3.033576 11.104909 1.402817 9.047170 27 C 7.918453 3.774906 9.755227 1.402566 7.686496 28 C 9.873877 4.416549 12.207278 2.425100 9.858114 29 C 9.047762 4.958019 10.988546 2.425083 8.621184 30 C 9.970240 5.223012 12.161127 2.803999 9.669420 31 C 11.190918 6.628980 13.430969 4.233473 10.738278 32 H 4.946819 4.215609 4.831420 5.688060 6.037824 33 H 3.207409 3.818867 6.134439 4.615524 3.868703 34 H 2.649754 4.587626 5.116980 6.016636 4.136122 35 H 6.394348 4.860309 5.746449 4.886340 6.514143 36 H 6.149231 5.780916 4.332975 6.391115 6.576132 37 H 7.005728 4.634505 5.942485 5.357875 7.589636 38 H 3.681414 5.662937 5.141185 5.599651 3.149106 39 H 4.699355 7.278291 3.375277 7.419477 4.306506 40 H 5.019332 8.504632 2.161953 9.976475 6.308735 41 H 5.786038 9.433602 2.144037 9.841827 5.563823 42 H 1.081225 6.933363 5.151055 8.175990 3.147224 43 H 7.604785 1.080540 9.817458 2.949981 8.465620 44 H 3.132855 8.480297 6.223482 8.477133 1.081300 45 H 9.022523 2.738775 11.351464 2.164044 9.449611 46 H 7.295158 4.034305 8.845754 2.145320 6.955654 47 H 10.738625 5.079315 13.199935 3.408909 10.783006 48 H 9.357005 5.899338 11.139336 3.408915 8.699870 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810712 6.135812 8.077100 7.514724 8.391472 33 H 5.711232 4.899744 6.804184 6.136601 6.993260 34 H 7.054644 6.459493 8.268199 7.765152 8.588248 35 H 6.218226 4.678490 7.157654 5.863358 7.011507 36 H 7.681731 6.358336 8.739058 7.596713 8.708123 37 H 6.509755 5.556595 7.608121 6.806774 7.743838 38 H 6.931561 5.233689 7.778658 6.306032 7.511939 39 H 8.809202 7.014404 9.693009 8.088994 9.378344 40 H 11.146723 10.229910 12.381616 11.560007 12.577643 41 H 11.223118 9.490945 12.155843 10.570248 11.864581 42 H 9.169140 8.471502 10.276738 9.657551 10.504954 43 H 2.928295 4.320992 4.264206 5.322744 5.305433 44 H 9.610191 8.100002 10.308266 8.911087 9.992326 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308630 3.266093 0.000000 34 H 9.947890 2.613179 1.780647 0.000000 35 H 8.253533 3.059570 4.236407 4.734748 0.000000 36 H 9.986892 2.501909 4.709841 4.536120 1.776806 37 H 9.053692 2.480242 4.848697 4.879249 1.774771 38 H 8.676358 4.034271 2.581471 3.457317 3.469740 39 H 10.526386 4.294649 4.527795 4.586462 3.524160 40 H 13.934619 4.494935 6.149071 4.652555 6.469014 41 H 13.009061 5.783252 6.605273 6.127336 5.557052 42 H 11.772427 4.907614 3.594989 2.551402 6.828958 43 H 6.640987 5.149686 4.662026 5.370415 5.916745 44 H 10.962721 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844988 5.921230 7.079223 6.683522 46 H 4.601503 5.562982 4.407028 5.949223 3.821445 47 H 2.673087 8.957345 7.696089 9.110800 8.177092 48 H 2.675442 8.042477 6.624625 8.287344 6.081237 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810021 0.000000 39 H 3.128244 4.679205 2.436522 0.000000 40 H 4.977240 6.168504 6.063165 4.950504 0.000000 41 H 4.501198 6.270266 4.793163 2.503317 4.298256 42 H 6.415367 7.181846 4.510658 5.360609 4.650397 43 H 6.817139 5.595817 6.657953 8.339777 9.342864 44 H 7.260025 8.336293 3.674932 4.696781 7.128558 45 H 7.993393 6.720366 7.462419 9.316087 11.186727 46 H 5.525609 4.944558 4.318954 5.993798 9.470389 47 H 9.725530 8.521654 8.810701 10.751658 13.286368 48 H 7.841956 7.221264 6.389093 8.062068 11.900634 41 42 43 44 45 41 H 0.000000 42 H 6.239348 0.000000 43 H 10.478927 7.598370 0.000000 44 H 5.837698 4.163681 9.288344 0.000000 45 H 11.662567 9.220945 2.269542 10.095490 0.000000 46 H 8.469994 7.912947 4.787386 7.344864 4.295206 47 H 13.207958 11.094183 4.716704 11.239943 2.456075 48 H 10.513081 10.057294 6.343994 8.869058 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381264157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 115. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1349 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000071 -0.000000854 -0.000000654 2 9 0.000000157 -0.000000850 -0.000000138 3 9 0.000000093 0.000000175 -0.000000160 4 8 -0.000000071 0.000000432 0.000000184 5 7 -0.000000096 -0.000000173 0.000000567 6 7 -0.000000178 -0.000000097 -0.000000224 7 7 -0.000000229 0.000000123 0.000001178 8 7 -0.000000283 -0.000000338 0.000001562 9 7 -0.000000101 0.000001042 0.000000150 10 6 0.000000117 0.000000021 0.000000017 11 6 0.000000246 -0.000000217 -0.000000477 12 6 0.000000025 -0.000000428 0.000000343 13 6 0.000000158 0.000000024 -0.000000021 14 6 0.000000078 0.000000341 -0.000000845 15 6 0.000000183 -0.000000239 -0.000000619 16 6 0.000000015 -0.000000399 -0.000000111 17 6 -0.000000197 0.000000501 -0.000000186 18 6 0.000000182 -0.000000185 -0.000000496 19 6 -0.000000148 -0.000000351 -0.000000375 20 6 -0.000000082 0.000000506 0.000000041 21 6 -0.000000096 -0.000000776 0.000001230 22 6 0.000000115 -0.000000799 -0.000000537 23 6 0.000000078 0.000000128 -0.000000122 24 6 0.000000075 -0.000000001 -0.000000282 25 6 0.000000084 -0.000000276 0.000001368 26 6 0.000000065 -0.000000191 -0.000000376 27 6 -0.000000055 0.000000490 -0.000000093 28 6 -0.000000037 0.000000045 -0.000000285 29 6 -0.000000053 0.000000779 0.000000013 30 6 0.000000034 0.000000546 -0.000000033 31 6 -0.000000112 0.000000805 0.000000085 32 1 0.000000101 -0.000000474 -0.000000655 33 1 -0.000000070 -0.000000458 0.000000414 34 1 -0.000000009 -0.000000819 0.000000290 35 1 0.000000039 0.000000600 -0.000000735 36 1 0.000000063 0.000000397 -0.000000930 37 1 0.000000147 0.000000217 -0.000001264 38 1 -0.000000095 0.000000433 0.000000520 39 1 -0.000000089 0.000000783 0.000000139 40 1 0.000000131 -0.000000661 -0.000000288 41 1 -0.000000034 0.000000877 0.000000118 42 1 -0.000000123 -0.000001036 0.000001078 43 1 0.000000216 -0.000001043 -0.000000501 44 1 -0.000000305 0.000000314 0.000001785 45 1 0.000000112 -0.000000624 -0.000000471 46 1 -0.000000035 0.000000695 -0.000000074 47 1 0.000000038 -0.000000151 -0.000000250 48 1 -0.000000127 0.000001168 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000057 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -2.23D-11 DEPred=-1.06D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-4.24043977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 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0.00000 0.00000 -3.13571 D102 0.01444 0.00000 0.00000 0.00001 0.00001 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00001 0.00001 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D111 3.13071 -0.00000 0.00000 -0.00001 -0.00001 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.672194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735695 2.573472 2 9 0 -3.567716 -1.080799 1.756223 3 9 0 -7.015161 -1.102666 -1.407339 4 8 0 -0.869539 0.254836 -1.276625 5 7 0 -2.101421 2.039945 0.701051 6 7 0 1.542118 -1.029965 0.243582 7 7 0 -1.792110 2.733225 -0.416296 8 7 0 -3.458197 3.759793 0.705522 9 7 0 8.625538 0.996964 -1.659500 10 6 0 -1.554068 -0.222826 -0.148138 11 6 0 -0.890933 -1.577604 0.259585 12 6 0 -1.412770 0.801648 1.002532 13 6 0 -3.035294 -0.462275 -0.472182 14 6 0 -0.803684 -2.531194 -0.935083 15 6 0 0.471258 -1.400480 0.875072 16 6 0 -3.968250 -0.876546 0.479096 17 6 0 -3.517111 -0.278017 -1.770392 18 6 0 2.642943 -0.980763 1.068932 19 6 0 -5.306170 -1.098206 0.197456 20 6 0 -4.851307 -0.488169 -2.104650 21 6 0 -3.097145 2.664162 1.351990 22 6 0 2.394495 -1.330940 2.373645 23 6 0 -5.726271 -0.895037 -1.109089 24 6 0 3.935805 -0.567073 0.504065 25 6 0 -2.635856 3.752548 -0.368702 26 6 0 5.120716 -0.612752 1.253593 27 6 0 3.993189 -0.111732 -0.821289 28 6 0 6.326444 -0.211371 0.702642 29 6 0 5.194613 0.291324 -1.382620 30 6 0 6.371502 0.245298 -0.622808 31 6 0 7.614127 0.659704 -1.195127 32 1 0 -1.539166 -2.019384 1.023197 33 1 0 -0.350890 1.020558 1.141935 34 1 0 -1.825754 0.413267 1.933566 35 1 0 -0.142108 -2.116928 -1.697039 36 1 0 -1.792071 -2.691360 -1.373474 37 1 0 -0.407288 -3.498346 -0.614829 38 1 0 -1.043314 1.214372 -1.337375 39 1 0 -2.808355 0.031738 -2.530126 40 1 0 -5.993343 -1.417638 0.971681 41 1 0 -5.213274 -0.341975 -3.116039 42 1 0 -3.514949 2.294122 2.278034 43 1 0 3.077216 -1.367787 3.210366 44 1 0 -2.648516 4.514067 -1.136256 45 1 0 5.108025 -0.972625 2.277343 46 1 0 3.076927 -0.078920 -1.400255 47 1 0 7.237950 -0.251554 1.289525 48 1 0 5.229498 0.643872 -2.408093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741266 4.679047 0.000000 4 O 4.623868 4.273435 6.295122 0.000000 5 N 5.083530 3.605892 6.202109 2.935191 0.000000 6 N 2.562773 5.329265 8.715380 3.126953 4.786334 7 N 5.943732 4.734913 6.555645 2.780956 1.350842 8 N 7.164154 4.954523 6.384331 4.786938 2.190602 9 N 9.356667 12.831980 15.783013 9.531728 11.033025 10 C 3.868396 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680465 2.958961 6.389106 2.405964 1.448624 13 C 5.015975 2.373148 4.138110 2.419064 2.917139 14 C 3.915309 4.121486 6.391101 2.807660 5.025572 15 C 1.752095 4.146315 7.832276 3.027806 4.299475 16 C 5.225331 1.353958 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672214 18 C 2.539673 6.249373 9.971246 4.400667 5.636399 19 C 6.528653 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111588 2.355019 4.134266 4.671744 21 C 5.965245 3.795995 6.095387 4.204366 1.343442 22 C 1.713746 5.999312 10.143450 5.147143 5.862909 23 C 7.489792 3.592197 1.339141 4.993808 5.003026 24 C 3.981608 7.624608 11.129420 5.190157 6.579015 25 C 7.083935 5.361429 6.620437 4.022212 2.088780 26 C 4.709848 8.715536 12.433829 6.560326 7.713713 27 C 4.973597 8.046735 11.068386 4.897738 6.640143 28 C 6.084224 9.988010 13.536796 7.477768 8.723378 29 C 6.292200 9.408160 12.289117 6.065189 7.786621 30 C 6.770532 10.305648 13.477212 7.270506 8.761494 31 C 8.196127 11.695018 14.736589 8.493713 9.994620 32 H 2.772039 2.352293 6.060890 3.302978 4.110725 33 H 3.292268 3.891146 7.444419 2.589355 2.073134 34 H 3.408388 2.301764 6.355285 3.353323 2.059409 35 H 4.377551 4.973265 6.953525 2.516182 5.183564 36 H 4.786384 3.942312 5.459466 3.088773 5.175384 37 H 3.819866 4.631924 7.073283 3.839014 5.939216 38 H 5.213668 4.605514 6.405975 0.977035 2.440561 39 H 6.462997 4.493012 4.499415 2.319492 3.869516 40 H 6.929779 2.571504 2.608266 5.839984 5.212982 41 H 8.352816 5.195446 2.597134 4.754751 5.470590 42 H 5.868737 3.415431 6.113234 4.877754 2.132966 43 H 2.449011 6.808231 11.101782 6.192162 6.687868 44 H 8.019490 6.365052 7.119605 4.617955 3.129902 45 H 4.442809 8.692051 12.671441 7.061772 7.970971 46 H 4.898033 7.424177 10.143883 3.962484 5.976652 47 H 6.786612 10.847482 14.530955 8.518975 9.634371 48 H 7.114953 9.884685 12.409012 6.215290 8.084440 6 7 8 9 10 6 N 0.000000 7 N 5.070909 0.000000 8 N 6.939619 2.255696 0.000000 9 N 7.609534 10.634263 12.619160 0.000000 10 C 3.223551 2.977720 4.496187 10.363227 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558394 2.426513 3.608685 10.387116 1.547111 13 C 4.667686 3.429264 4.403599 11.811609 1.535048 14 C 3.024190 5.381472 7.022431 10.093706 2.551651 15 C 1.297229 4.886511 6.488280 8.869277 2.556515 16 C 5.517532 4.309032 4.669802 12.910737 2.578574 17 C 5.497027 3.725156 4.736827 12.209906 2.547213 18 C 1.376749 5.972378 7.734910 6.866381 4.435158 19 C 6.848783 5.234995 5.222383 14.210225 3.868332 20 C 6.832541 4.752537 5.280436 13.565733 3.843193 21 C 6.033067 2.198800 1.322379 12.217607 3.600857 22 C 2.313937 6.467525 7.934242 7.778900 4.814401 23 C 7.394417 5.396469 5.486749 14.486443 4.333887 24 C 2.451910 6.674433 8.569342 5.396371 5.539186 25 C 6.379873 1.324081 1.352869 11.665264 4.125835 26 C 3.741732 7.859470 9.644547 4.833329 6.831518 27 C 2.825748 6.459682 8.534812 4.836368 5.589055 28 C 4.875511 8.708249 10.559799 3.510786 7.926312 29 C 4.210827 7.463978 9.553101 3.513664 6.879898 30 C 5.069505 8.536803 10.523266 2.592375 7.953560 31 C 6.464841 9.663507 11.654158 1.162900 9.269890 32 H 3.328823 4.972265 6.097744 10.936929 2.144730 33 H 2.931750 2.727348 4.165239 9.403449 2.158223 34 H 4.035037 3.302301 3.920739 11.067083 2.193609 35 H 2.790003 5.280795 7.162723 9.304265 2.824951 36 H 4.061024 5.508386 6.979654 11.054958 2.766180 37 H 3.260361 6.386675 7.983229 10.143524 3.501704 38 H 3.771065 1.927692 4.060081 9.676659 1.934087 39 H 5.267569 3.577578 4.978966 11.507544 2.704054 40 H 7.580474 6.066836 5.770926 15.048757 4.731673 41 H 7.575995 5.333838 5.874447 13.979520 4.713006 42 H 6.384550 3.228064 2.150396 12.828804 4.008291 43 H 3.357448 7.326754 8.676286 7.751872 5.834319 44 H 7.085312 2.103133 2.148642 11.821509 4.961084 45 H 4.105504 8.282565 9.911940 5.634794 7.129420 46 H 2.441788 5.708228 7.866249 5.657898 4.799440 47 H 5.843152 9.662335 11.438511 3.490120 8.908832 48 H 4.840443 7.591814 9.740617 3.495447 7.202454 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078115 0.000000 15 C 1.505245 2.900892 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840865 4.487820 17 C 3.564623 3.644590 1.396942 3.624532 4.915840 18 C 3.674172 4.430598 5.906457 4.277750 2.220352 19 C 4.441621 4.406377 2.451469 4.858856 5.824878 20 C 4.739307 4.810587 2.442033 4.682424 6.167718 21 C 4.904416 2.535390 3.620226 6.122287 5.429757 22 C 3.914605 4.574183 6.191601 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190294 6.527000 24 C 4.937443 5.543385 7.039905 5.328384 3.582639 25 C 5.643582 3.476210 4.234973 6.569860 6.144496 26 C 6.169192 6.689544 8.337953 6.600700 4.730884 27 C 5.212650 5.777974 7.045874 5.373708 4.116129 28 C 7.358901 7.810990 9.438501 7.674792 5.977200 29 C 6.574466 7.043216 8.314336 6.644281 5.501769 30 C 7.539533 7.971584 9.434573 7.699982 6.305959 31 C 8.913910 9.291648 10.732738 9.006053 7.716908 32 H 1.094751 2.823938 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139320 2.570714 34 H 2.763996 1.090055 2.831464 4.235992 3.112291 35 H 2.163327 4.173769 3.550870 1.090814 2.739575 36 H 2.172414 4.241507 2.706798 1.093046 3.441654 37 H 2.165124 4.702850 4.018021 1.093194 2.718949 38 H 3.220035 2.404579 2.743663 3.774722 3.745170 39 H 3.748196 3.875576 2.128540 3.623740 4.939887 40 H 5.154343 5.089974 3.427464 5.639886 6.465345 41 H 5.621765 5.719645 3.427543 5.384584 7.025902 42 H 5.094101 2.876377 3.923198 6.399903 5.613220 43 H 4.949479 5.453526 7.193323 5.796520 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358054 6.877060 8.610110 6.906310 4.863027 46 H 4.554672 5.167801 6.194153 4.614020 3.703127 47 H 8.300478 8.719321 10.425333 8.649480 6.876040 48 H 7.036416 7.468399 8.560264 6.974962 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638271 6.819228 0.000000 19 C 1.385094 2.783140 7.997603 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749317 4.310691 6.805454 4.513109 4.996263 22 C 6.654346 7.295805 1.373546 8.005636 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910151 7.797606 1.470274 9.262301 9.166513 25 C 4.891068 4.357385 7.234413 5.566051 5.089737 26 C 9.125719 9.157980 2.511751 10.491475 10.523050 27 C 8.103114 7.571860 2.480184 9.406862 8.945045 28 C 10.318583 10.149675 3.780782 11.677302 11.528210 29 C 9.422737 8.738916 3.760231 10.709523 10.101953 30 C 10.458642 9.968725 4.274034 11.783287 11.343953 31 C 11.803158 11.185469 5.703488 13.113490 12.551171 32 H 2.739083 3.840411 4.309392 3.964938 4.806071 33 H 4.138073 4.493651 3.601895 5.471380 5.750680 34 H 2.892990 4.130117 4.760269 4.172760 5.125793 35 H 4.573125 3.844166 4.086316 5.594143 4.999555 36 H 3.385458 2.992913 5.344234 4.165916 3.840260 37 H 4.555322 4.623509 4.298509 5.515390 5.570461 38 H 4.028244 2.921369 4.919087 5.086812 4.241246 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153235 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673527 4.796422 7.078590 4.364077 5.360497 43 H 7.572301 8.335508 2.219036 8.912433 9.585646 44 H 5.780118 4.911279 7.940752 6.351340 5.550896 45 H 9.253199 9.552989 2.745351 10.620600 10.891504 46 H 7.335032 6.607419 2.664310 8.594647 7.969979 47 H 11.252836 11.181911 4.657735 12.619999 12.558923 48 H 9.759411 8.818147 4.628111 10.991999 10.148706 21 22 23 24 25 21 C 0.000000 22 C 6.867513 0.000000 23 C 5.063311 8.846824 0.000000 24 C 7.786029 2.540562 9.801303 0.000000 25 C 2.087619 7.659422 5.630177 7.912495 0.000000 26 C 8.847660 3.033577 11.104913 1.402816 9.047215 27 C 7.918433 3.774903 9.755219 1.402566 7.686465 28 C 9.873924 4.416549 12.207281 2.425100 9.858157 29 C 9.047746 4.958017 10.988539 2.425083 8.621157 30 C 9.970256 5.223011 12.161125 2.803999 9.669430 31 C 11.190935 6.628979 13.430966 4.233473 10.738288 32 H 4.946818 4.215609 4.831422 5.688059 6.037824 33 H 3.207409 3.818874 6.134438 4.615540 3.868703 34 H 2.649753 4.587639 5.116976 6.016652 4.136121 35 H 6.394345 4.860309 5.746440 4.886337 6.514139 36 H 6.149227 5.780915 4.332968 6.391112 6.576131 37 H 7.005727 4.634503 5.942482 5.357867 7.589635 38 H 3.681412 5.662933 5.141187 5.599650 3.149104 39 H 4.699349 7.278291 3.375277 7.419474 4.306499 40 H 5.019331 8.504637 2.161953 9.976478 6.308738 41 H 5.786030 9.433602 2.144037 9.841823 5.563818 42 H 1.081225 6.933379 5.151047 8.176010 3.147224 43 H 7.604795 1.080540 9.817462 2.949980 8.465622 44 H 3.132856 8.480299 6.223482 8.477141 1.081300 45 H 9.022600 2.738778 11.351472 2.164044 9.449682 46 H 7.295103 4.034302 8.845741 2.145321 6.955584 47 H 10.738691 5.079315 13.199941 3.408909 10.783070 48 H 9.356965 5.899334 11.139324 3.408914 8.699815 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810707 6.135815 8.077097 7.514727 8.391471 33 H 5.711274 4.899730 6.804221 6.136593 6.993276 34 H 7.054681 6.459486 8.268233 7.765148 8.588264 35 H 6.218208 4.678508 7.157638 5.863372 7.011506 36 H 7.681713 6.358350 8.739043 7.596725 8.708122 37 H 6.509723 5.556615 7.608093 6.806790 7.743832 38 H 6.931578 5.233667 7.778673 6.306013 7.511938 39 H 8.809204 7.014393 9.693010 8.088984 9.378340 40 H 11.146732 10.229905 12.381624 11.560002 12.577645 41 H 11.223118 9.490936 12.155841 10.570238 11.864575 42 H 9.169194 8.471486 10.276788 9.657539 10.504974 43 H 2.928298 4.320987 4.264207 5.322739 5.305430 44 H 9.610235 8.099967 10.308308 8.911056 9.992334 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308645 3.266090 0.000000 34 H 9.947905 2.613178 1.780647 0.000000 35 H 8.253532 3.059570 4.236412 4.734749 0.000000 36 H 9.986891 2.501908 4.709843 4.536118 1.776806 37 H 9.053686 2.480243 4.848700 4.879250 1.774771 38 H 8.676358 4.034271 2.581471 3.457316 3.469739 39 H 10.526381 4.294653 4.527795 4.586460 3.524156 40 H 13.934621 4.494935 6.149070 4.652552 6.469004 41 H 13.009054 5.783255 6.605272 6.127332 5.557045 42 H 11.772447 4.907614 3.594990 2.551402 6.828955 43 H 6.640983 5.149687 4.662029 5.370427 5.916746 44 H 10.962729 6.969927 4.761706 5.188189 7.111023 45 H 4.582913 6.844979 5.921291 7.079277 6.683490 46 H 4.601502 5.562989 4.406985 5.949193 3.821485 47 H 2.673087 8.957339 7.696139 9.110846 8.177068 48 H 2.675442 8.042481 6.624600 8.287326 6.081264 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977019 4.810021 0.000000 39 H 3.128249 4.679207 2.436523 0.000000 40 H 4.977229 6.168498 6.063167 4.950504 0.000000 41 H 4.501197 6.270266 4.793165 2.503316 4.298257 42 H 6.415361 7.181845 4.510656 5.360603 4.650394 43 H 6.817139 5.595817 6.657947 8.339776 9.342871 44 H 7.260024 8.336291 3.674930 4.696775 7.128562 45 H 7.993362 6.720312 7.462447 9.316092 11.186740 46 H 5.525640 4.944605 4.318906 5.993781 9.470378 47 H 9.725507 8.521613 8.810725 10.751662 13.286380 48 H 7.841979 7.221296 6.389060 8.062053 11.900625 41 42 43 44 45 41 H 0.000000 42 H 6.239338 0.000000 43 H 10.478927 7.598385 0.000000 44 H 5.837694 4.163681 9.288344 0.000000 45 H 11.662568 9.221026 2.269553 10.095562 0.000000 46 H 8.469980 7.912900 4.787380 7.344789 4.295206 47 H 13.207958 11.094253 4.716706 11.240007 2.456076 48 H 10.513067 10.057260 6.343987 8.868996 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596697 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380866759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000218 -0.000001005 -0.000000625 2 9 0.000000046 -0.000000818 -0.000000361 3 9 -0.000000025 0.000000156 -0.000000165 4 8 -0.000000055 0.000000451 0.000000144 5 7 0.000000034 -0.000000525 0.000000991 6 7 0.000000183 0.000000018 -0.000000510 7 7 -0.000000200 -0.000000016 0.000001126 8 7 -0.000000181 -0.000000419 0.000001475 9 7 -0.000000050 0.000001056 0.000000137 10 6 -0.000000078 -0.000000053 -0.000000026 11 6 -0.000000033 -0.000000095 -0.000000507 12 6 -0.000000068 -0.000000421 0.000000439 13 6 -0.000000100 0.000000023 -0.000000082 14 6 0.000000136 0.000000258 -0.000000903 15 6 0.000000052 -0.000000326 -0.000000420 16 6 0.000000070 -0.000000371 -0.000000205 17 6 0.000000066 0.000000442 0.000000199 18 6 -0.000000024 -0.000000337 -0.000000368 19 6 0.000000252 -0.000000341 -0.000000043 20 6 0.000000012 0.000000543 -0.000000031 21 6 -0.000000058 -0.000000630 0.000001001 22 6 0.000000156 -0.000000701 -0.000000484 23 6 -0.000000102 0.000000114 -0.000000206 24 6 0.000000001 0.000000008 -0.000000273 25 6 -0.000000339 0.000000202 0.000001554 26 6 0.000000094 -0.000000237 -0.000000256 27 6 -0.000000010 0.000000521 -0.000000199 28 6 0.000000107 0.000000079 -0.000000213 29 6 -0.000000021 0.000000760 -0.000000003 30 6 0.000000007 0.000000579 -0.000000125 31 6 -0.000000196 0.000000777 0.000000114 32 1 0.000000142 -0.000000434 -0.000000686 33 1 -0.000000003 -0.000000447 0.000000422 34 1 0.000000077 -0.000000795 0.000000185 35 1 0.000000056 0.000000619 -0.000000736 36 1 0.000000112 0.000000425 -0.000000882 37 1 0.000000152 0.000000195 -0.000001222 38 1 -0.000000121 0.000000403 0.000000501 39 1 -0.000000074 0.000000791 0.000000124 40 1 0.000000052 -0.000000666 -0.000000338 41 1 -0.000000115 0.000000884 0.000000023 42 1 -0.000000008 -0.000001013 0.000000929 43 1 0.000000116 -0.000001023 -0.000000585 44 1 -0.000000239 0.000000259 0.000001777 45 1 0.000000094 -0.000000554 -0.000000480 46 1 -0.000000053 0.000000638 -0.000000068 47 1 0.000000024 -0.000000096 -0.000000277 48 1 -0.000000107 0.000001122 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000496 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 0.000000046 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 2.27D-12 DEPred=-1.67D-11 R=-1.36D-01 Trust test=-1.36D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.80672688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 -0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 -0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.12352 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 -0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99325 0.00000 0.00000 0.00000 0.00000 -0.99325 D11 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0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.873683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735720 2.573461 2 9 0 -3.567715 -1.080798 1.756223 3 9 0 -7.015167 -1.102652 -1.407331 4 8 0 -0.869542 0.254833 -1.276632 5 7 0 -2.101409 2.039941 0.701054 6 7 0 1.542115 -1.029970 0.243577 7 7 0 -1.792103 2.733223 -0.416293 8 7 0 -3.458180 3.759795 0.705537 9 7 0 8.625533 0.996980 -1.659492 10 6 0 -1.554068 -0.222830 -0.148142 11 6 0 -0.890936 -1.577610 0.259576 12 6 0 -1.412762 0.801641 1.002529 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803687 -2.531198 -0.935094 15 6 0 0.471256 -1.400492 0.875064 16 6 0 -3.968251 -0.876542 0.479097 17 6 0 -3.517115 -0.278014 -1.770391 18 6 0 2.642940 -0.980770 1.068928 19 6 0 -5.306172 -1.098197 0.197460 20 6 0 -4.851312 -0.488161 -2.104647 21 6 0 -3.097128 2.664161 1.352000 22 6 0 2.394492 -1.330958 2.373638 23 6 0 -5.726276 -0.895027 -1.109084 24 6 0 3.935802 -0.567073 0.504065 25 6 0 -2.635844 3.752550 -0.368691 26 6 0 5.120705 -0.612708 1.253609 27 6 0 3.993193 -0.111770 -0.821302 28 6 0 6.326432 -0.211323 0.702659 29 6 0 5.194617 0.291290 -1.382631 30 6 0 6.371498 0.245307 -0.622804 31 6 0 7.614122 0.659717 -1.195121 32 1 0 -1.539170 -2.019391 1.023186 33 1 0 -0.350881 1.020547 1.141928 34 1 0 -1.825743 0.413260 1.933564 35 1 0 -0.142109 -2.116932 -1.697048 36 1 0 -1.792074 -2.691359 -1.373488 37 1 0 -0.407296 -3.498351 -0.614842 38 1 0 -1.043315 1.214368 -1.337379 39 1 0 -2.808360 0.031739 -2.530126 40 1 0 -5.993345 -1.417628 0.971686 41 1 0 -5.213282 -0.341966 -3.116035 42 1 0 -3.514928 2.294121 2.278046 43 1 0 3.077213 -1.367814 3.210359 44 1 0 -2.648505 4.514070 -1.136243 45 1 0 5.108008 -0.972546 2.277370 46 1 0 3.076937 -0.078990 -1.400279 47 1 0 7.237932 -0.251470 1.289554 48 1 0 5.229508 0.643808 -2.408114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623873 4.273436 6.295122 0.000000 5 N 5.083534 3.605890 6.202112 2.935192 0.000000 6 N 2.562773 5.329263 8.715380 3.126954 4.786326 7 N 5.943738 4.734910 6.555645 2.780957 1.350842 8 N 7.164157 4.954520 6.384337 4.786940 2.190603 9 N 9.356668 12.831974 15.783014 9.531726 11.033007 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106754 6.364776 2.391284 3.840160 12 C 3.680469 2.958961 6.389108 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121492 6.391105 2.807659 5.025572 15 C 1.752094 4.146315 7.832276 3.027809 4.299473 16 C 5.225330 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672218 18 C 2.539673 6.249368 9.971245 4.400669 5.636389 19 C 6.528651 2.335011 2.344363 4.866963 4.513538 20 C 7.397162 4.111588 2.355019 4.134265 4.671748 21 C 5.965247 3.795993 6.095393 4.204368 1.343442 22 C 1.713746 5.999308 10.143448 5.147147 5.862903 23 C 7.489791 3.592197 1.339141 4.993808 5.003029 24 C 3.981608 7.624603 11.129420 5.190157 6.579000 25 C 7.083941 5.361426 6.620440 4.022214 2.088780 26 C 4.709848 8.715524 12.433826 6.560320 7.713676 27 C 4.973598 8.046737 11.068391 4.897746 6.640152 28 C 6.084225 9.987999 13.536794 7.477762 8.723342 29 C 6.292200 9.408160 12.289121 6.065194 7.786625 30 C 6.770533 10.305642 13.477213 7.270504 8.761476 31 C 8.196128 11.695012 14.736590 8.493711 9.994601 32 H 2.772038 2.352296 6.060888 3.302977 4.110726 33 H 3.292275 3.891147 7.444421 2.589354 2.073134 34 H 3.408387 2.301765 6.355288 3.353323 2.059409 35 H 4.377547 4.973271 6.953533 2.516183 5.183565 36 H 4.786382 3.942321 5.459472 3.088769 5.175385 37 H 3.819860 4.631928 7.073286 3.839014 5.939216 38 H 5.213675 4.605513 6.405973 0.977034 2.440562 39 H 6.462998 4.493011 4.499416 2.319490 3.869520 40 H 6.929777 2.571504 2.608266 5.839984 5.212983 41 H 8.352815 5.195446 2.597134 4.754750 5.470594 42 H 5.868735 3.415430 6.113243 4.877755 2.132966 43 H 2.449010 6.808226 11.101779 6.192167 6.687864 44 H 8.019496 6.365049 7.119606 4.617956 3.129902 45 H 4.442810 8.692035 12.671437 7.061762 7.970919 46 H 4.898034 7.424185 10.143890 3.962502 5.976684 47 H 6.786612 10.847468 14.530950 8.518966 9.634324 48 H 7.114954 9.884690 12.409019 6.215301 8.084458 6 7 8 9 10 6 N 0.000000 7 N 5.070903 0.000000 8 N 6.939611 2.255696 0.000000 9 N 7.609533 10.634248 12.619137 0.000000 10 C 3.223549 2.977720 4.496188 10.363223 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558385 2.426513 3.608686 10.387101 1.547112 13 C 4.667685 3.429264 4.403603 11.811607 1.535048 14 C 3.024193 5.381473 7.022435 10.093710 2.551652 15 C 1.297229 4.886511 6.488278 8.869277 2.556516 16 C 5.517531 4.309030 4.669803 12.910733 2.578575 17 C 5.497028 3.725157 4.736834 12.209906 2.547212 18 C 1.376749 5.972372 7.734899 6.866381 4.435156 19 C 6.848782 5.234993 5.222385 14.210223 3.868332 20 C 6.832542 4.752538 5.280444 13.565735 3.843193 21 C 6.033057 2.198800 1.322379 12.217584 3.600858 22 C 2.313937 6.467524 7.934235 7.778901 4.814401 23 C 7.394417 5.396468 5.486755 14.486444 4.333887 24 C 2.451910 6.674422 8.569325 5.396371 5.539183 25 C 6.379867 1.324081 1.352869 11.665245 4.125836 26 C 3.741734 7.859436 9.644502 4.833329 6.831508 27 C 2.825746 6.459696 8.534823 4.836368 5.589059 28 C 4.875513 8.708216 10.559754 3.510786 7.926303 29 C 4.210825 7.463987 9.553107 3.513664 6.879900 30 C 5.069505 8.536788 10.523244 2.592375 7.953556 31 C 6.464841 9.663492 11.654135 1.162900 9.269885 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931738 2.727349 4.165239 9.403431 2.158223 34 H 4.035026 3.302301 3.920739 11.067066 2.193609 35 H 2.790005 5.280797 7.162727 9.304268 2.824953 36 H 4.061026 5.508385 6.979658 11.054962 2.766180 37 H 3.260368 6.386676 7.983231 10.143535 3.501704 38 H 3.771064 1.927693 4.060083 9.676654 1.934087 39 H 5.267569 3.577581 4.978974 11.507545 2.704053 40 H 7.580474 6.066834 5.770927 15.048754 4.731674 41 H 7.575997 5.333840 5.874456 13.979524 4.713006 42 H 6.384538 3.228064 2.150396 12.828778 4.008292 43 H 3.357448 7.326755 8.676281 7.751874 5.834319 44 H 7.085307 2.103133 2.148642 11.821490 4.961085 45 H 4.105509 8.282516 9.911875 5.634793 7.129406 46 H 2.441783 5.708269 7.866288 5.657898 4.799453 47 H 5.843155 9.662290 11.438449 3.490120 8.908819 48 H 4.840440 7.591840 9.740642 3.495447 7.202460 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487820 17 C 3.564622 3.644591 1.396942 3.624534 4.915840 18 C 3.674173 4.430588 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858862 5.824877 20 C 4.739307 4.810589 2.442033 4.682427 6.167718 21 C 4.904416 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574178 6.191600 4.755695 2.439139 23 C 5.071455 5.093525 2.798980 5.190299 6.527000 24 C 4.937444 5.543372 7.039904 5.328388 3.582639 25 C 5.643583 3.476210 4.234974 6.569863 6.144496 26 C 6.169195 6.689515 8.337946 6.600716 4.730886 27 C 5.212648 5.777978 7.045878 5.373699 4.116127 28 C 7.358903 7.810963 9.438494 7.674807 5.977201 29 C 6.574464 7.043217 8.314339 6.644274 5.501768 30 C 7.539533 7.971569 9.434571 7.699986 6.305959 31 C 8.913910 9.291633 10.732736 9.006058 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465573 4.139317 2.570711 34 H 2.763994 1.090055 2.831465 4.235992 3.112285 35 H 2.163328 4.173769 3.550876 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939887 40 H 5.154345 5.089975 3.427464 5.639893 6.465345 41 H 5.621765 5.719647 3.427543 5.384586 7.025903 42 H 5.094100 2.876376 3.923202 6.399906 5.613215 43 H 4.949479 5.453523 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035333 7.285576 6.982858 45 H 6.358059 6.877019 8.610099 6.906335 4.863031 46 H 4.554668 5.167824 6.194164 4.613997 3.703124 47 H 8.300481 8.719285 10.425323 8.649500 6.876042 48 H 7.036412 7.468410 8.560270 6.974948 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749319 4.310698 6.805441 4.513112 4.996270 22 C 6.654343 7.295805 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797607 1.470274 9.262298 9.166514 25 C 4.891067 4.357390 7.234405 5.566051 5.089742 26 C 9.125710 9.157976 2.511752 10.491468 10.523047 27 C 8.103117 7.571865 2.480184 9.406865 8.945050 28 C 10.318575 10.149672 3.780783 11.677296 11.528208 29 C 9.422739 8.738921 3.760231 10.709525 10.101957 30 C 10.458639 9.968725 4.274034 11.783285 11.343954 31 C 11.803155 11.185469 5.703488 13.113487 12.551172 32 H 2.739082 3.840408 4.309393 3.964937 4.806069 33 H 4.138074 4.493651 3.601883 5.471381 5.750681 34 H 2.892992 4.130119 4.760256 4.172762 5.125796 35 H 4.573132 3.844172 4.086317 5.594151 4.999562 36 H 3.385465 2.992913 5.344236 4.165924 3.840262 37 H 4.555325 4.623509 4.298516 5.515393 5.570462 38 H 4.028242 2.921368 4.919088 5.086810 4.241244 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673530 4.796429 7.078574 4.364083 5.360506 43 H 7.572298 8.335508 2.219037 8.912429 9.585645 44 H 5.780117 4.911283 7.940745 6.351339 5.550900 45 H 9.253187 9.552983 2.745353 10.620591 10.891499 46 H 7.335041 6.607429 2.664309 8.594654 7.969987 47 H 11.252825 11.181905 4.657736 12.619990 12.558919 48 H 9.759417 8.818155 4.628111 10.992004 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063317 8.846822 0.000000 24 C 7.786011 2.540563 9.801303 0.000000 25 C 2.087619 7.659419 5.630179 7.912482 0.000000 26 C 8.847617 3.033576 11.104909 1.402817 9.047175 27 C 7.918440 3.774905 9.755224 1.402566 7.686479 28 C 9.873881 4.416549 12.207277 2.425100 9.858117 29 C 9.047749 4.958019 10.988543 2.425083 8.621166 30 C 9.970235 5.223012 12.161125 2.803999 9.669412 31 C 11.190912 6.628980 13.430966 4.233473 10.738269 32 H 4.946819 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818869 6.134439 4.615523 3.868703 34 H 2.649754 4.587630 5.116979 6.016636 4.136122 35 H 6.394348 4.860308 5.746448 4.886340 6.514143 36 H 6.149231 5.780915 4.332973 6.391115 6.576132 37 H 7.005728 4.634504 5.942484 5.357877 7.589637 38 H 3.681413 5.662937 5.141185 5.599648 3.149106 39 H 4.699355 7.278291 3.375277 7.419475 4.306506 40 H 5.019334 8.504634 2.161953 9.976475 6.308736 41 H 5.786039 9.433602 2.144037 9.841825 5.563824 42 H 1.081225 6.933367 5.151056 8.175990 3.147224 43 H 7.604788 1.080540 9.817460 2.949981 8.465621 44 H 3.132855 8.480297 6.223484 8.477129 1.081300 45 H 9.022538 2.738776 11.351466 2.164044 9.449625 46 H 7.295136 4.034304 8.845749 2.145320 6.955627 47 H 10.738634 5.079315 13.199936 3.408909 10.783014 48 H 9.356984 5.899337 11.139331 3.408914 8.699844 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810711 6.135813 8.077100 7.514725 8.391472 33 H 5.711238 4.899734 6.804187 6.136592 6.993257 34 H 7.054650 6.459486 8.268203 7.765145 8.588247 35 H 6.218222 4.678497 7.157651 5.863364 7.011509 36 H 7.681728 6.358341 8.739056 7.596718 8.708125 37 H 6.509750 5.556606 7.608118 6.806784 7.743842 38 H 6.931563 5.233679 7.778658 6.306023 7.511934 39 H 8.809201 7.014399 9.693008 8.088989 9.378341 40 H 11.146725 10.229908 12.381617 11.560004 12.577642 41 H 11.223117 9.490941 12.155841 10.570244 11.864578 42 H 9.169148 8.471490 10.276743 9.657539 10.504950 43 H 2.928296 4.320990 4.264206 5.322742 5.305432 44 H 9.610196 8.099984 10.308268 8.911068 9.992317 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308626 3.266092 0.000000 34 H 9.947888 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236407 4.734748 0.000000 36 H 9.986894 2.501909 4.709841 4.536120 1.776806 37 H 9.053696 2.480242 4.848697 4.879249 1.774771 38 H 8.676353 4.034271 2.581471 3.457317 3.469740 39 H 10.526382 4.294649 4.527795 4.586461 3.524159 40 H 13.934618 4.494936 6.149071 4.652555 6.469013 41 H 13.009057 5.783252 6.605273 6.127335 5.557051 42 H 11.772422 4.907614 3.594989 2.551402 6.828958 43 H 6.640986 5.149686 4.662027 5.370419 5.916744 44 H 10.962710 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844986 5.921242 7.079234 6.683514 46 H 4.601503 5.562984 4.407010 5.949210 3.821458 47 H 2.673087 8.957344 7.696096 9.110807 8.177087 48 H 2.675442 8.042478 6.624611 8.287333 6.081248 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128244 4.679205 2.436522 0.000000 40 H 4.977239 6.168502 6.063165 4.950504 0.000000 41 H 4.501197 6.270266 4.793163 2.503317 4.298256 42 H 6.415367 7.181846 4.510657 5.360609 4.650398 43 H 6.817139 5.595816 6.657953 8.339777 9.342866 44 H 7.260025 8.336293 3.674931 4.696781 7.128560 45 H 7.993386 6.720355 7.462425 9.316087 11.186730 46 H 5.525619 4.944575 4.318937 5.993792 9.470385 47 H 9.725526 8.521647 8.810705 10.751657 13.286371 48 H 7.841964 7.221279 6.389079 8.062061 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239348 0.000000 43 H 10.478927 7.598374 0.000000 44 H 5.837700 4.163681 9.288345 0.000000 45 H 11.662567 9.220961 2.269545 10.095504 0.000000 46 H 8.469989 7.912927 4.787385 7.344836 4.295206 47 H 13.207957 11.094194 4.716704 11.239951 2.456076 48 H 10.513075 10.057275 6.343992 8.869029 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381688246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2524 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3660 2997. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000148 -0.000000825 -0.000000597 2 9 0.000000152 -0.000000842 -0.000000171 3 9 0.000000050 0.000000172 -0.000000173 4 8 -0.000000030 0.000000361 0.000000161 5 7 -0.000000159 -0.000000294 0.000000755 6 7 0.000000011 0.000000010 -0.000000332 7 7 -0.000000079 0.000000160 0.000001065 8 7 -0.000000063 -0.000000489 0.000001553 9 7 -0.000000142 0.000001028 0.000000167 10 6 0.000000053 -0.000000010 0.000000018 11 6 0.000000157 -0.000000183 -0.000000566 12 6 0.000000023 -0.000000499 0.000000331 13 6 0.000000113 0.000000005 0.000000035 14 6 0.000000035 0.000000347 -0.000000830 15 6 0.000000053 -0.000000321 -0.000000520 16 6 0.000000025 -0.000000383 -0.000000167 17 6 -0.000000144 0.000000494 -0.000000122 18 6 0.000000211 -0.000000227 -0.000000335 19 6 -0.000000115 -0.000000343 -0.000000386 20 6 -0.000000079 0.000000520 0.000000010 21 6 -0.000000215 -0.000000599 0.000001158 22 6 0.000000074 -0.000000812 -0.000000601 23 6 0.000000088 0.000000105 -0.000000005 24 6 0.000000034 0.000000000 -0.000000303 25 6 -0.000000204 -0.000000154 0.000001456 26 6 0.000000058 -0.000000182 -0.000000406 27 6 -0.000000006 0.000000489 -0.000000064 28 6 -0.000000040 0.000000046 -0.000000275 29 6 -0.000000083 0.000000769 0.000000010 30 6 -0.000000056 0.000000515 0.000000016 31 6 0.000000003 0.000000843 0.000000030 32 1 0.000000109 -0.000000477 -0.000000642 33 1 -0.000000025 -0.000000439 0.000000416 34 1 -0.000000007 -0.000000809 0.000000281 35 1 0.000000069 0.000000619 -0.000000763 36 1 0.000000068 0.000000398 -0.000000926 37 1 0.000000165 0.000000191 -0.000001253 38 1 -0.000000108 0.000000492 0.000000530 39 1 -0.000000075 0.000000789 0.000000112 40 1 0.000000140 -0.000000655 -0.000000299 41 1 -0.000000047 0.000000883 0.000000078 42 1 -0.000000075 -0.000001032 0.000001024 43 1 0.000000170 -0.000001046 -0.000000557 44 1 -0.000000278 0.000000282 0.000001787 45 1 0.000000122 -0.000000609 -0.000000452 46 1 -0.000000042 0.000000681 -0.000000104 47 1 0.000000048 -0.000000128 -0.000000247 48 1 -0.000000110 0.000001156 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000496 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 0.000000035 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -2.73D-12 DEPred=-9.87D-12 R= 2.76D-01 Trust test= 2.76D-01 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.41895255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -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=-3.054069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735707 2.573466 2 9 0 -3.567713 -1.080799 1.756223 3 9 0 -7.015165 -1.102659 -1.407331 4 8 0 -0.869541 0.254835 -1.276630 5 7 0 -2.101415 2.039943 0.701052 6 7 0 1.542117 -1.029967 0.243579 7 7 0 -1.792108 2.733224 -0.416296 8 7 0 -3.458189 3.759793 0.705529 9 7 0 8.625536 0.996971 -1.659494 10 6 0 -1.554068 -0.222828 -0.148141 11 6 0 -0.890934 -1.577607 0.259579 12 6 0 -1.412765 0.801645 1.002530 13 6 0 -3.035295 -0.462274 -0.472182 14 6 0 -0.803685 -2.531195 -0.935090 15 6 0 0.471257 -1.400486 0.875067 16 6 0 -3.968250 -0.876544 0.479097 17 6 0 -3.517114 -0.278016 -1.770391 18 6 0 2.642941 -0.980766 1.068930 19 6 0 -5.306170 -1.098202 0.197460 20 6 0 -4.851311 -0.488165 -2.104647 21 6 0 -3.097137 2.664161 1.351994 22 6 0 2.394493 -1.330949 2.373642 23 6 0 -5.726274 -0.895032 -1.109084 24 6 0 3.935804 -0.567073 0.504066 25 6 0 -2.635852 3.752548 -0.368698 26 6 0 5.120711 -0.612730 1.253602 27 6 0 3.993192 -0.111751 -0.821295 28 6 0 6.326438 -0.211348 0.702651 29 6 0 5.194616 0.291307 -1.382625 30 6 0 6.371501 0.245302 -0.622805 31 6 0 7.614126 0.659710 -1.195123 32 1 0 -1.539168 -2.019388 1.023190 33 1 0 -0.350885 1.020553 1.141930 34 1 0 -1.825748 0.413264 1.933565 35 1 0 -0.142108 -2.116929 -1.697045 36 1 0 -1.792072 -2.691359 -1.373483 37 1 0 -0.407291 -3.498348 -0.614838 38 1 0 -1.043316 1.214370 -1.337378 39 1 0 -2.808359 0.031739 -2.530126 40 1 0 -5.993343 -1.417633 0.971686 41 1 0 -5.213280 -0.341970 -3.116035 42 1 0 -3.514938 2.294121 2.278040 43 1 0 3.077213 -1.367801 3.210363 44 1 0 -2.648513 4.514068 -1.136251 45 1 0 5.108016 -0.972586 2.277357 46 1 0 3.076933 -0.078955 -1.400267 47 1 0 7.237941 -0.251513 1.289541 48 1 0 5.229504 0.643840 -2.408103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623871 4.273435 6.295122 0.000000 5 N 5.083531 3.605891 6.202109 2.935191 0.000000 6 N 2.562773 5.329263 8.715380 3.126954 4.786330 7 N 5.943735 4.734911 6.555645 2.780956 1.350842 8 N 7.164154 4.954521 6.384332 4.786939 2.190602 9 N 9.356668 12.831975 15.783015 9.531728 11.033017 10 C 3.868396 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680466 2.958961 6.389106 2.405964 1.448624 13 C 5.015974 2.373148 4.138110 2.419064 2.917139 14 C 3.915308 4.121489 6.391104 2.807659 5.025572 15 C 1.752094 4.146313 7.832276 3.027808 4.299473 16 C 5.225328 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249369 9.971246 4.400669 5.636394 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965245 3.795994 6.095388 4.204367 1.343442 22 C 1.713746 5.999307 10.143448 5.147146 5.862906 23 C 7.489790 3.592197 1.339141 4.993808 5.003026 24 C 3.981608 7.624604 11.129420 5.190159 6.579008 25 C 7.083938 5.361427 6.620436 4.022212 2.088780 26 C 4.709848 8.715528 12.433828 6.560324 7.713695 27 C 4.973597 8.046735 11.068390 4.897743 6.640148 28 C 6.084225 9.988002 13.536795 7.477767 8.723361 29 C 6.292200 9.408159 12.289121 6.065193 7.786623 30 C 6.770532 10.305644 13.477214 7.270506 8.761486 31 C 8.196128 11.695014 14.736591 8.493714 9.994611 32 H 2.772039 2.352294 6.060888 3.302977 4.110726 33 H 3.292271 3.891146 7.444420 2.589355 2.073134 34 H 3.408386 2.301764 6.355286 3.353323 2.059409 35 H 4.377550 4.973268 6.953530 2.516181 5.183564 36 H 4.786383 3.942318 5.459470 3.088770 5.175385 37 H 3.819864 4.631927 7.073285 3.839013 5.939216 38 H 5.213672 4.605513 6.405974 0.977035 2.440561 39 H 6.462998 4.493011 4.499415 2.319492 3.869518 40 H 6.929776 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754751 5.470591 42 H 5.868734 3.415430 6.113237 4.877755 2.132966 43 H 2.449011 6.808226 11.101779 6.192166 6.687866 44 H 8.019492 6.365051 7.119603 4.617955 3.129902 45 H 4.442810 8.692041 12.671439 7.061768 7.970945 46 H 4.898033 7.424180 10.143888 3.962494 5.976668 47 H 6.786612 10.847473 14.530953 8.518972 9.634348 48 H 7.114954 9.884687 12.409018 6.215297 8.084450 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609533 10.634257 12.619150 0.000000 10 C 3.223550 2.977720 4.496187 10.363225 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387109 1.547111 13 C 4.667686 3.429264 4.403600 11.811609 1.535048 14 C 3.024191 5.381472 7.022432 10.093707 2.551651 15 C 1.297229 4.886511 6.488279 8.869277 2.556515 16 C 5.517531 4.309031 4.669802 12.910735 2.578574 17 C 5.497029 3.725156 4.736829 12.209908 2.547213 18 C 1.376749 5.972376 7.734905 6.866381 4.435157 19 C 6.848782 5.234994 5.222383 14.210225 3.868332 20 C 6.832542 4.752537 5.280438 13.565737 3.843193 21 C 6.033062 2.198800 1.322379 12.217596 3.600858 22 C 2.313937 6.467525 7.934239 7.778901 4.814401 23 C 7.394417 5.396468 5.486750 14.486445 4.333887 24 C 2.451910 6.674428 8.569334 5.396371 5.539185 25 C 6.379871 1.324081 1.352869 11.665257 4.125835 26 C 3.741733 7.859454 9.644525 4.833329 6.831513 27 C 2.825747 6.459690 8.534819 4.836368 5.589058 28 C 4.875512 8.708234 10.559778 3.510786 7.926308 29 C 4.210826 7.463984 9.553105 3.513664 6.879900 30 C 5.069505 8.536797 10.523256 2.592375 7.953558 31 C 6.464841 9.663501 11.654147 1.162900 9.269888 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931744 2.727349 4.165239 9.403439 2.158223 34 H 4.035031 3.302301 3.920739 11.067074 2.193609 35 H 2.790004 5.280795 7.162724 9.304267 2.824951 36 H 4.061025 5.508385 6.979656 11.054960 2.766180 37 H 3.260364 6.386675 7.983230 10.143528 3.501704 38 H 3.771065 1.927692 4.060081 9.676658 1.934087 39 H 5.267571 3.577579 4.978969 11.507547 2.704054 40 H 7.580473 6.066835 5.770925 15.048756 4.731673 41 H 7.575997 5.333839 5.874449 13.979525 4.713006 42 H 6.384543 3.228064 2.150396 12.828791 4.008291 43 H 3.357448 7.326755 8.676284 7.751873 5.834319 44 H 7.085310 2.103133 2.148642 11.821503 4.961084 45 H 4.105506 8.282542 9.911908 5.634794 7.129414 46 H 2.441785 5.708249 7.866269 5.657898 4.799447 47 H 5.843153 9.662314 11.438481 3.490120 8.908825 48 H 4.840441 7.591828 9.740631 3.495447 7.202457 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840868 4.487819 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430593 5.906457 4.277752 2.220352 19 C 4.441621 4.406377 2.451469 4.858860 5.824877 20 C 4.739307 4.810588 2.442033 4.682426 6.167719 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574180 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190297 6.526999 24 C 4.937444 5.543379 7.039905 5.328386 3.582639 25 C 5.643582 3.476210 4.234972 6.569860 6.144496 26 C 6.169193 6.689529 8.337949 6.600708 4.730885 27 C 5.212649 5.777976 7.045877 5.373703 4.116128 28 C 7.358902 7.810976 9.438498 7.674799 5.977201 29 C 6.574465 7.043216 8.314339 6.644277 5.501769 30 C 7.539533 7.971576 9.434573 7.699984 6.305959 31 C 8.913910 9.291641 10.732738 9.006055 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831464 4.235992 3.112287 35 H 2.163328 4.173769 3.550873 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154344 5.089974 3.427464 5.639890 6.465344 41 H 5.621765 5.719645 3.427543 5.384585 7.025903 42 H 5.094101 2.876377 3.923200 6.399905 5.613217 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982858 45 H 6.358057 6.877039 8.610105 6.906322 4.863029 46 H 4.554670 5.167812 6.194160 4.614008 3.703126 47 H 8.300479 8.719303 10.425328 8.649490 6.876041 48 H 7.036414 7.468404 8.560268 6.974954 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749317 4.310694 6.805448 4.513109 4.996265 22 C 6.654343 7.295806 1.373546 8.005633 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797608 1.470274 9.262299 9.166515 25 C 4.891067 4.357386 7.234410 5.566050 5.089738 26 C 9.125714 9.157979 2.511752 10.491471 10.523050 27 C 8.103115 7.571864 2.480184 9.406864 8.945050 28 C 10.318578 10.149675 3.780782 11.677299 11.528210 29 C 9.422738 8.738920 3.760231 10.709525 10.101957 30 C 10.458641 9.968727 4.274034 11.783287 11.343956 31 C 11.803157 11.185471 5.703488 13.113489 12.551174 32 H 2.739082 3.840409 4.309393 3.964937 4.806069 33 H 4.138073 4.493651 3.601889 5.471380 5.750681 34 H 2.892991 4.130118 4.760262 4.172761 5.125794 35 H 4.573129 3.844170 4.086317 5.594148 4.999560 36 H 3.385463 2.992914 5.344235 4.165922 3.840262 37 H 4.555324 4.623510 4.298512 5.515392 5.570462 38 H 4.028243 2.921369 4.919088 5.086811 4.241245 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153235 3.866448 8.647873 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673527 4.796424 7.078581 4.364079 5.360500 43 H 7.572298 8.335508 2.219036 8.912429 9.585645 44 H 5.780116 4.911279 7.940750 6.351338 5.550896 45 H 9.253192 9.552987 2.745352 10.620595 10.891502 46 H 7.335037 6.607426 2.664310 8.594651 7.969985 47 H 11.252830 11.181909 4.657736 12.619994 12.558922 48 H 9.759414 8.818153 4.628111 10.992002 10.148712 21 22 23 24 25 21 C 0.000000 22 C 6.867509 0.000000 23 C 5.063312 8.846822 0.000000 24 C 7.786020 2.540563 9.801304 0.000000 25 C 2.087619 7.659422 5.630176 7.912490 0.000000 26 C 8.847639 3.033577 11.104911 1.402816 9.047197 27 C 7.918437 3.774904 9.755223 1.402566 7.686473 28 C 9.873903 4.416549 12.207280 2.425100 9.858139 29 C 9.047748 4.958018 10.988542 2.425083 8.621163 30 C 9.970246 5.223011 12.161126 2.803999 9.669423 31 C 11.190924 6.628979 13.430968 4.233473 10.738280 32 H 4.946819 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818872 6.134438 4.615531 3.868703 34 H 2.649753 4.587633 5.116977 6.016644 4.136121 35 H 6.394346 4.860309 5.746445 4.886339 6.514140 36 H 6.149229 5.780915 4.332972 6.391114 6.576130 37 H 7.005727 4.634503 5.942484 5.357871 7.589635 38 H 3.681413 5.662936 5.141186 5.599650 3.149104 39 H 4.699351 7.278292 3.375277 7.419477 4.306501 40 H 5.019331 8.504633 2.161953 9.976476 6.308736 41 H 5.786033 9.433602 2.144037 9.841826 5.563819 42 H 1.081225 6.933373 5.151050 8.176000 3.147224 43 H 7.604792 1.080540 9.817460 2.949981 8.465622 44 H 3.132855 8.480300 6.223481 8.477137 1.081300 45 H 9.022569 2.738777 11.351469 2.164044 9.449655 46 H 7.295120 4.034303 8.845746 2.145321 6.955607 47 H 10.738663 5.079315 13.199939 3.408909 10.783044 48 H 9.356975 5.899336 11.139329 3.408914 8.699831 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711256 4.899732 6.804204 6.136592 6.993266 34 H 7.054665 6.459485 8.268217 7.765146 8.588254 35 H 6.218215 4.678502 7.157645 5.863368 7.011507 36 H 7.681721 6.358346 8.739050 7.596722 8.708123 37 H 6.509736 5.556610 7.608104 6.806786 7.743836 38 H 6.931572 5.233674 7.778667 6.306020 7.511938 39 H 8.809205 7.014399 9.693011 8.088989 9.378343 40 H 11.146727 10.229906 12.381619 11.560003 12.577643 41 H 11.223119 9.490941 12.155844 10.570244 11.864579 42 H 9.169170 8.471488 10.276765 9.657539 10.504962 43 H 2.928297 4.320988 4.264207 5.322741 5.305431 44 H 9.610218 8.099978 10.308291 8.911065 9.992328 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308635 3.266092 0.000000 34 H 9.947896 2.613179 1.780647 0.000000 35 H 8.253534 3.059570 4.236409 4.734749 0.000000 36 H 9.986893 2.501908 4.709842 4.536119 1.776806 37 H 9.053690 2.480242 4.848699 4.879250 1.774771 38 H 8.676357 4.034271 2.581471 3.457316 3.469739 39 H 10.526385 4.294651 4.527795 4.586461 3.524158 40 H 13.934619 4.494934 6.149070 4.652552 6.469009 41 H 13.009059 5.783253 6.605272 6.127333 5.557049 42 H 11.772435 4.907615 3.594990 2.551402 6.828956 43 H 6.640985 5.149686 4.662029 5.370422 5.916746 44 H 10.962723 6.969926 4.761706 5.188189 7.111024 45 H 4.582913 6.844982 5.921267 7.079255 6.683502 46 H 4.601502 5.562986 4.406997 5.949201 3.821471 47 H 2.673087 8.957341 7.696117 9.110826 8.177078 48 H 2.675442 8.042479 6.624605 8.287329 6.081255 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679206 2.436523 0.000000 40 H 4.977235 6.168501 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793164 2.503316 4.298257 42 H 6.415364 7.181846 4.510657 5.360605 4.650395 43 H 6.817139 5.595816 6.657951 8.339778 9.342866 44 H 7.260023 8.336291 3.674930 4.696777 7.128559 45 H 7.993374 6.720333 7.462437 9.316092 11.186734 46 H 5.525629 4.944589 4.318923 5.993789 9.470382 47 H 9.725516 8.521629 8.810716 10.751662 13.286374 48 H 7.841971 7.221286 6.389071 8.062060 11.900628 41 42 43 44 45 41 H 0.000000 42 H 6.239342 0.000000 43 H 10.478928 7.598379 0.000000 44 H 5.837695 4.163681 9.288346 0.000000 45 H 11.662569 9.220993 2.269549 10.095535 0.000000 46 H 8.469987 7.912913 4.787382 7.344814 4.295206 47 H 13.207959 11.094223 4.716705 11.239982 2.456076 48 H 10.513075 10.057268 6.343990 8.869015 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381870905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2861 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000178 -0.000001009 -0.000000621 2 9 0.000000065 -0.000000827 -0.000000300 3 9 -0.000000021 0.000000157 -0.000000172 4 8 -0.000000066 0.000000450 0.000000161 5 7 -0.000000024 -0.000000436 0.000000938 6 7 0.000000080 -0.000000051 -0.000000408 7 7 -0.000000231 -0.000000033 0.000001071 8 7 -0.000000230 -0.000000471 0.000001456 9 7 -0.000000109 0.000001037 0.000000162 10 6 -0.000000039 -0.000000044 -0.000000009 11 6 0.000000041 -0.000000120 -0.000000498 12 6 -0.000000026 -0.000000419 0.000000397 13 6 -0.000000054 0.000000020 -0.000000082 14 6 0.000000127 0.000000285 -0.000000889 15 6 0.000000114 -0.000000263 -0.000000502 16 6 0.000000085 -0.000000367 -0.000000200 17 6 0.000000011 0.000000459 0.000000121 18 6 0.000000019 -0.000000283 -0.000000435 19 6 0.000000141 -0.000000344 -0.000000126 20 6 0.000000003 0.000000538 -0.000000022 21 6 -0.000000049 -0.000000625 0.000001066 22 6 0.000000145 -0.000000702 -0.000000510 23 6 -0.000000046 0.000000118 -0.000000176 24 6 0.000000026 0.000000003 -0.000000272 25 6 -0.000000199 0.000000161 0.000001585 26 6 0.000000014 -0.000000223 -0.000000312 27 6 -0.000000050 0.000000484 -0.000000117 28 6 0.000000045 0.000000025 -0.000000102 29 6 -0.000000151 0.000000759 -0.000000067 30 6 -0.000000075 0.000000540 -0.000000059 31 6 0.000000081 0.000000872 -0.000000016 32 1 0.000000144 -0.000000451 -0.000000672 33 1 -0.000000024 -0.000000443 0.000000422 34 1 0.000000052 -0.000000801 0.000000213 35 1 0.000000045 0.000000608 -0.000000729 36 1 0.000000104 0.000000419 -0.000000892 37 1 0.000000150 0.000000199 -0.000001237 38 1 -0.000000105 0.000000419 0.000000495 39 1 -0.000000081 0.000000786 0.000000136 40 1 0.000000069 -0.000000667 -0.000000317 41 1 -0.000000095 0.000000881 0.000000045 42 1 -0.000000031 -0.000001019 0.000000956 43 1 0.000000152 -0.000001028 -0.000000549 44 1 -0.000000253 0.000000276 0.000001768 45 1 0.000000109 -0.000000563 -0.000000471 46 1 -0.000000025 0.000000650 -0.000000075 47 1 0.000000070 -0.000000095 -0.000000263 48 1 -0.000000087 0.000001140 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001768 RMS 0.000000494 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 0.000000033 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 2.55D-11 DEPred=-3.05D-12 R=-8.34D+00 Trust test=-8.34D+00 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.78106631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 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D85 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13419 0.00000 0.00000 -0.00000 -0.00000 -3.13419 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D89 -3.03675 -0.00000 0.00000 -0.00003 -0.00003 -3.03678 D90 0.10567 -0.00000 0.00000 -0.00003 -0.00003 0.10563 D91 0.11072 -0.00000 0.00000 -0.00003 -0.00003 0.11069 D92 -3.03005 -0.00000 0.00000 -0.00003 -0.00003 -3.03008 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00000 -0.00000 0.01445 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12796 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.499139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735723 2.573458 2 9 0 -3.567714 -1.080800 1.756222 3 9 0 -7.015167 -1.102649 -1.407330 4 8 0 -0.869542 0.254834 -1.276631 5 7 0 -2.101409 2.039941 0.701057 6 7 0 1.542115 -1.029970 0.243576 7 7 0 -1.792104 2.733223 -0.416290 8 7 0 -3.458179 3.759794 0.705542 9 7 0 8.625534 0.996979 -1.659491 10 6 0 -1.554068 -0.222830 -0.148143 11 6 0 -0.890936 -1.577611 0.259573 12 6 0 -1.412761 0.801640 1.002530 13 6 0 -3.035296 -0.462273 -0.472183 14 6 0 -0.803687 -2.531196 -0.935098 15 6 0 0.471256 -1.400493 0.875062 16 6 0 -3.968251 -0.876542 0.479096 17 6 0 -3.517115 -0.278012 -1.770391 18 6 0 2.642940 -0.980771 1.068927 19 6 0 -5.306172 -1.098197 0.197460 20 6 0 -4.851313 -0.488158 -2.104647 21 6 0 -3.097127 2.664159 1.352004 22 6 0 2.394492 -1.330960 2.373637 23 6 0 -5.726276 -0.895025 -1.109083 24 6 0 3.935802 -0.567074 0.504065 25 6 0 -2.635845 3.752550 -0.368686 26 6 0 5.120702 -0.612694 1.253614 27 6 0 3.993196 -0.111784 -0.821307 28 6 0 6.326429 -0.211310 0.702664 29 6 0 5.194620 0.291276 -1.382636 30 6 0 6.371498 0.245306 -0.622804 31 6 0 7.614123 0.659716 -1.195121 32 1 0 -1.539170 -2.019393 1.023183 33 1 0 -0.350880 1.020546 1.141928 34 1 0 -1.825742 0.413257 1.933565 35 1 0 -0.142110 -2.116929 -1.697052 36 1 0 -1.792074 -2.691357 -1.373492 37 1 0 -0.407296 -3.498350 -0.614848 38 1 0 -1.043316 1.214370 -1.337378 39 1 0 -2.808360 0.031742 -2.530126 40 1 0 -5.993345 -1.417628 0.971686 41 1 0 -5.213283 -0.341961 -3.116034 42 1 0 -3.514927 2.294118 2.278050 43 1 0 3.077212 -1.367818 3.210358 44 1 0 -2.648506 4.514071 -1.136238 45 1 0 5.108003 -0.972520 2.277379 46 1 0 3.076942 -0.079015 -1.400288 47 1 0 7.237927 -0.251446 1.289563 48 1 0 5.229513 0.643782 -2.408123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623873 4.273436 6.295122 0.000000 5 N 5.083533 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329263 8.715381 3.126954 4.786326 7 N 5.943738 4.734910 6.555644 2.780957 1.350842 8 N 7.164156 4.954520 6.384335 4.786940 2.190603 9 N 9.356668 12.831974 15.783015 9.531727 11.033008 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106754 6.364776 2.391284 3.840160 12 C 3.680468 2.958961 6.389108 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121492 6.391106 2.807659 5.025572 15 C 1.752094 4.146314 7.832276 3.027809 4.299472 16 C 5.225329 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672218 18 C 2.539673 6.249368 9.971245 4.400669 5.636388 19 C 6.528651 2.335011 2.344363 4.866963 4.513538 20 C 7.397161 4.111588 2.355019 4.134265 4.671748 21 C 5.965246 3.795993 6.095392 4.204368 1.343442 22 C 1.713746 5.999307 10.143447 5.147147 5.862902 23 C 7.489790 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624602 11.129420 5.190158 6.579000 25 C 7.083940 5.361426 6.620438 4.022214 2.088780 26 C 4.709848 8.715522 12.433825 6.560318 7.713669 27 C 4.973598 8.046739 11.068392 4.897749 6.640160 28 C 6.084225 9.987997 13.536793 7.477761 8.723336 29 C 6.292201 9.408162 12.289123 6.065198 7.786632 30 C 6.770533 10.305642 13.477213 7.270505 8.761477 31 C 8.196129 11.695012 14.736591 8.493712 9.994603 32 H 2.772038 2.352296 6.060888 3.302977 4.110726 33 H 3.292275 3.891147 7.444420 2.589354 2.073134 34 H 3.408386 2.301765 6.355288 3.353323 2.059409 35 H 4.377547 4.973272 6.953533 2.516182 5.183565 36 H 4.786382 3.942322 5.459472 3.088768 5.175385 37 H 3.819861 4.631929 7.073286 3.839013 5.939216 38 H 5.213675 4.605513 6.405972 0.977034 2.440562 39 H 6.462998 4.493011 4.499416 2.319491 3.869520 40 H 6.929777 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470594 42 H 5.868734 3.415430 6.113243 4.877755 2.132966 43 H 2.449010 6.808225 11.101778 6.192167 6.687864 44 H 8.019495 6.365049 7.119605 4.617956 3.129902 45 H 4.442810 8.692031 12.671435 7.061758 7.970905 46 H 4.898034 7.424189 10.143892 3.962510 5.976700 47 H 6.786612 10.847464 14.530949 8.518963 9.634313 48 H 7.114955 9.884693 12.409021 6.215306 8.084471 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939611 2.255696 0.000000 9 N 7.609534 10.634250 12.619138 0.000000 10 C 3.223549 2.977720 4.496188 10.363223 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558385 2.426513 3.608685 10.387102 1.547112 13 C 4.667685 3.429263 4.403602 11.811607 1.535048 14 C 3.024193 5.381472 7.022434 10.093710 2.551651 15 C 1.297229 4.886511 6.488278 8.869278 2.556516 16 C 5.517531 4.309030 4.669803 12.910734 2.578575 17 C 5.497028 3.725157 4.736834 12.209907 2.547212 18 C 1.376750 5.972372 7.734898 6.866381 4.435155 19 C 6.848783 5.234992 5.222384 14.210224 3.868332 20 C 6.832542 4.752537 5.280443 13.565736 3.843193 21 C 6.033057 2.198800 1.322379 12.217585 3.600858 22 C 2.313937 6.467524 7.934234 7.778902 4.814400 23 C 7.394418 5.396467 5.486754 14.486445 4.333887 24 C 2.451910 6.674422 8.569325 5.396371 5.539183 25 C 6.379868 1.324081 1.352869 11.665247 4.125836 26 C 3.741735 7.859429 9.644493 4.833329 6.831506 27 C 2.825745 6.459706 8.534833 4.836369 5.589062 28 C 4.875513 8.708210 10.559746 3.510786 7.926301 29 C 4.210824 7.463996 9.553117 3.513664 6.879903 30 C 5.069505 8.536790 10.523245 2.592375 7.953556 31 C 6.464841 9.663494 11.654136 1.162900 9.269886 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931738 2.727349 4.165239 9.403431 2.158223 34 H 4.035026 3.302301 3.920739 11.067066 2.193609 35 H 2.790005 5.280796 7.162726 9.304268 2.824953 36 H 4.061026 5.508385 6.979658 11.054961 2.766180 37 H 3.260367 6.386676 7.983231 10.143534 3.501704 38 H 3.771065 1.927693 4.060083 9.676656 1.934087 39 H 5.267570 3.577580 4.978974 11.507546 2.704053 40 H 7.580474 6.066833 5.770926 15.048755 4.731674 41 H 7.575997 5.333839 5.874455 13.979525 4.713006 42 H 6.384538 3.228064 2.150396 12.828779 4.008292 43 H 3.357448 7.326755 8.676280 7.751875 5.834319 44 H 7.085308 2.103133 2.148642 11.821493 4.961084 45 H 4.105510 8.282503 9.911859 5.634794 7.129402 46 H 2.441781 5.708287 7.866307 5.657899 4.799459 47 H 5.843155 9.662279 11.438436 3.490120 8.908815 48 H 4.840439 7.591855 9.740659 3.495448 7.202464 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840871 4.487820 17 C 3.564622 3.644591 1.396942 3.624534 4.915840 18 C 3.674173 4.430588 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858862 5.824877 20 C 4.739307 4.810589 2.442033 4.682427 6.167719 21 C 4.904416 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071456 5.093525 2.798980 5.190299 6.527000 24 C 4.937444 5.543372 7.039904 5.328388 3.582639 25 C 5.643583 3.476210 4.234974 6.569862 6.144496 26 C 6.169195 6.689509 8.337944 6.600720 4.730886 27 C 5.212647 5.777984 7.045880 5.373695 4.116127 28 C 7.358904 7.810958 9.438493 7.674810 5.977202 29 C 6.574464 7.043222 8.314341 6.644270 5.501768 30 C 7.539533 7.971569 9.434571 7.699986 6.305959 31 C 8.913910 9.291634 10.732736 9.006058 7.716909 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465573 4.139317 2.570711 34 H 2.763995 1.090055 2.831465 4.235992 3.112285 35 H 2.163328 4.173769 3.550876 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939887 40 H 5.154345 5.089975 3.427464 5.639894 6.465345 41 H 5.621765 5.719647 3.427543 5.384586 7.025903 42 H 5.094100 2.876376 3.923202 6.399906 5.613214 43 H 4.949478 5.453523 7.193321 5.796519 3.499383 44 H 6.491990 4.459096 5.035333 7.285575 6.982858 45 H 6.358061 6.877009 8.610096 6.906342 4.863032 46 H 4.554666 5.167836 6.194168 4.613988 3.703123 47 H 8.300482 8.719277 10.425321 8.649506 6.876043 48 H 7.036411 7.468419 8.560274 6.974941 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749319 4.310698 6.805440 4.513111 4.996270 22 C 6.654342 7.295805 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797607 1.470274 9.262298 9.166514 25 C 4.891067 4.357389 7.234405 5.566050 5.089741 26 C 9.125709 9.157975 2.511752 10.491467 10.523047 27 C 8.103119 7.571867 2.480184 9.406867 8.945052 28 C 10.318573 10.149671 3.780783 11.677295 11.528207 29 C 9.422741 8.738923 3.760231 10.709527 10.101959 30 C 10.458639 9.968726 4.274034 11.783286 11.343955 31 C 11.803155 11.185470 5.703488 13.113488 12.551173 32 H 2.739082 3.840408 4.309393 3.964937 4.806068 33 H 4.138074 4.493651 3.601882 5.471381 5.750681 34 H 2.892992 4.130120 4.760255 4.172762 5.125796 35 H 4.573132 3.844172 4.086318 5.594151 4.999562 36 H 3.385466 2.992913 5.344236 4.165925 3.840262 37 H 4.555326 4.623509 4.298516 5.515394 5.570462 38 H 4.028242 2.921368 4.919088 5.086810 4.241244 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673530 4.796429 7.078573 4.364082 5.360506 43 H 7.572297 8.335508 2.219037 8.912428 9.585644 44 H 5.780116 4.911282 7.940745 6.351338 5.550899 45 H 9.253184 9.552981 2.745353 10.620588 10.891498 46 H 7.335044 6.607433 2.664309 8.594657 7.969991 47 H 11.252823 11.181903 4.657736 12.619988 12.558918 48 H 9.759420 8.818158 4.628111 10.992007 10.148716 21 22 23 24 25 21 C 0.000000 22 C 6.867503 0.000000 23 C 5.063316 8.846822 0.000000 24 C 7.786010 2.540563 9.801303 0.000000 25 C 2.087619 7.659419 5.630178 7.912482 0.000000 26 C 8.847608 3.033576 11.104908 1.402817 9.047167 27 C 7.918449 3.774906 9.755225 1.402566 7.686490 28 C 9.873874 4.416549 12.207277 2.425100 9.858110 29 C 9.047757 4.958019 10.988544 2.425083 8.621176 30 C 9.970235 5.223012 12.161125 2.803999 9.669414 31 C 11.190913 6.628981 13.430967 4.233473 10.738271 32 H 4.946819 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818868 6.134439 4.615522 3.868703 34 H 2.649754 4.587628 5.116979 6.016636 4.136122 35 H 6.394348 4.860309 5.746449 4.886341 6.514143 36 H 6.149231 5.780916 4.332974 6.391116 6.576132 37 H 7.005728 4.634505 5.942484 5.357877 7.589636 38 H 3.681414 5.662937 5.141185 5.599648 3.149106 39 H 4.699355 7.278291 3.375277 7.419475 4.306506 40 H 5.019333 8.504633 2.161953 9.976475 6.308735 41 H 5.786038 9.433602 2.144037 9.841826 5.563823 42 H 1.081225 6.933365 5.151055 8.175989 3.147224 43 H 7.604787 1.080540 9.817459 2.949981 8.465621 44 H 3.132855 8.480297 6.223482 8.477130 1.081300 45 H 9.022523 2.738775 11.351464 2.164044 9.449609 46 H 7.295153 4.034305 8.845752 2.145320 6.955647 47 H 10.738622 5.079314 13.199934 3.408909 10.783002 48 H 9.356998 5.899337 11.139333 3.408915 8.699861 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135812 8.077100 7.514724 8.391472 33 H 5.711231 4.899741 6.804182 6.136598 6.993258 34 H 7.054644 6.459491 8.268198 7.765150 8.588247 35 H 6.218226 4.678492 7.157655 5.863360 7.011509 36 H 7.681732 6.358337 8.739059 7.596715 8.708125 37 H 6.509756 5.556598 7.608123 6.806778 7.743841 38 H 6.931560 5.233686 7.778655 6.306028 7.511935 39 H 8.809201 7.014402 9.693007 8.088991 9.378342 40 H 11.146723 10.229909 12.381616 11.560006 12.577642 41 H 11.223117 9.490943 12.155841 10.570245 11.864579 42 H 9.169139 8.471498 10.276736 9.657546 10.504950 43 H 2.928295 4.320991 4.264206 5.322744 5.305433 44 H 9.610187 8.099995 10.308261 8.911079 9.992319 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308627 3.266092 0.000000 34 H 9.947888 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236407 4.734748 0.000000 36 H 9.986894 2.501909 4.709840 4.536120 1.776806 37 H 9.053695 2.480242 4.848698 4.879249 1.774771 38 H 8.676355 4.034271 2.581471 3.457317 3.469740 39 H 10.526384 4.294649 4.527795 4.586462 3.524159 40 H 13.934618 4.494936 6.149071 4.652555 6.469013 41 H 13.009059 5.783252 6.605272 6.127335 5.557051 42 H 11.772423 4.907615 3.594989 2.551402 6.828958 43 H 6.640987 5.149686 4.662027 5.370418 5.916745 44 H 10.962713 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844988 5.921230 7.079223 6.683521 46 H 4.601503 5.562982 4.407024 5.949220 3.821447 47 H 2.673087 8.957345 7.696087 9.110800 8.177092 48 H 2.675443 8.042477 6.624621 8.287341 6.081240 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810021 0.000000 39 H 3.128244 4.679205 2.436522 0.000000 40 H 4.977240 6.168503 6.063165 4.950504 0.000000 41 H 4.501197 6.270266 4.793163 2.503316 4.298256 42 H 6.415367 7.181846 4.510657 5.360609 4.650398 43 H 6.817139 5.595816 6.657953 8.339777 9.342865 44 H 7.260024 8.336292 3.674931 4.696781 7.128558 45 H 7.993393 6.720366 7.462418 9.316086 11.186728 46 H 5.525610 4.944562 4.318950 5.993796 9.470388 47 H 9.725531 8.521655 8.810699 10.751656 13.286368 48 H 7.841958 7.221268 6.389088 8.062065 11.900632 41 42 43 44 45 41 H 0.000000 42 H 6.239348 0.000000 43 H 10.478927 7.598372 0.000000 44 H 5.837699 4.163681 9.288345 0.000000 45 H 11.662566 9.220945 2.269542 10.095488 0.000000 46 H 8.469991 7.912943 4.787386 7.344856 4.295206 47 H 13.207956 11.094182 4.716703 11.239938 2.456075 48 H 10.513078 10.057288 6.343994 8.869048 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381567685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1625 725. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000149 -0.000000796 -0.000000615 2 9 0.000000130 -0.000000831 -0.000000237 3 9 -0.000000001 0.000000161 -0.000000181 4 8 -0.000000032 0.000000401 0.000000154 5 7 -0.000000198 -0.000000284 0.000000776 6 7 0.000000004 0.000000028 -0.000000361 7 7 -0.000000066 0.000000146 0.000001122 8 7 -0.000000104 -0.000000431 0.000001615 9 7 -0.000000153 0.000001024 0.000000175 10 6 0.000000009 -0.000000010 -0.000000004 11 6 0.000000127 -0.000000182 -0.000000561 12 6 -0.000000000 -0.000000479 0.000000334 13 6 0.000000026 -0.000000000 0.000000004 14 6 0.000000050 0.000000317 -0.000000857 15 6 0.000000087 -0.000000356 -0.000000498 16 6 0.000000075 -0.000000375 -0.000000165 17 6 -0.000000072 0.000000485 -0.000000023 18 6 0.000000127 -0.000000245 -0.000000331 19 6 -0.000000037 -0.000000344 -0.000000308 20 6 -0.000000067 0.000000528 -0.000000009 21 6 -0.000000137 -0.000000686 0.000001138 22 6 0.000000105 -0.000000837 -0.000000542 23 6 0.000000085 0.000000114 -0.000000043 24 6 0.000000048 0.000000011 -0.000000296 25 6 -0.000000209 -0.000000162 0.000001384 26 6 0.000000103 -0.000000188 -0.000000361 27 6 0.000000013 0.000000510 -0.000000129 28 6 -0.000000007 0.000000077 -0.000000325 29 6 0.000000017 0.000000770 0.000000039 30 6 -0.000000050 0.000000535 -0.000000040 31 6 -0.000000101 0.000000806 0.000000077 32 1 0.000000115 -0.000000467 -0.000000648 33 1 -0.000000011 -0.000000438 0.000000425 34 1 0.000000003 -0.000000818 0.000000272 35 1 0.000000060 0.000000617 -0.000000749 36 1 0.000000084 0.000000404 -0.000000915 37 1 0.000000158 0.000000203 -0.000001249 38 1 -0.000000097 0.000000454 0.000000530 39 1 -0.000000082 0.000000785 0.000000120 40 1 0.000000121 -0.000000660 -0.000000303 41 1 -0.000000061 0.000000883 0.000000066 42 1 -0.000000070 -0.000001013 0.000000991 43 1 0.000000159 -0.000001042 -0.000000570 44 1 -0.000000279 0.000000298 0.000001778 45 1 0.000000117 -0.000000609 -0.000000460 46 1 -0.000000056 0.000000681 -0.000000098 47 1 0.000000036 -0.000000132 -0.000000257 48 1 -0.000000118 0.000001148 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000494 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 0.000000029 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -3.96D-11 DEPred=-6.50D-12 R= 6.09D+00 Trust test= 6.09D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.31213404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12353 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13224 D5 -2.78680 -0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D10 -0.99324 -0.00000 0.00000 -0.00000 -0.00000 -0.99325 D11 1.09056 -0.00000 0.00000 -0.00000 -0.00000 1.09056 D12 -3.13076 0.00000 0.00000 -0.00000 -0.00000 -3.13076 D13 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 D14 -2.09205 -0.00000 0.00000 -0.00000 -0.00000 -2.09205 D15 -0.03019 0.00000 0.00000 -0.00000 -0.00000 -0.03019 D16 -0.00591 0.00000 0.00000 0.00000 0.00000 -0.00591 D17 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D18 -3.10989 -0.00000 0.00000 -0.00000 -0.00000 -3.10989 D19 0.03820 0.00000 0.00000 0.00000 0.00000 0.03820 D20 -0.00641 0.00000 0.00000 0.00000 0.00000 -0.00641 D21 -3.12213 0.00000 0.00000 0.00000 0.00000 -3.12213 D22 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D23 -3.13358 -0.00000 0.00000 -0.00000 -0.00000 -3.13358 D24 0.00469 0.00000 0.00000 0.00000 0.00000 0.00469 D25 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D26 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D27 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13885 0.00000 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0.00000 0.00000 -3.13571 D102 0.01445 0.00000 0.00000 0.00000 0.00000 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00305 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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=-3.409993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735709 2.573464 2 9 0 -3.567713 -1.080800 1.756222 3 9 0 -7.015166 -1.102656 -1.407330 4 8 0 -0.869541 0.254836 -1.276630 5 7 0 -2.101415 2.039942 0.701054 6 7 0 1.542117 -1.029967 0.243578 7 7 0 -1.792108 2.733224 -0.416293 8 7 0 -3.458188 3.759793 0.705534 9 7 0 8.625537 0.996970 -1.659494 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890934 -1.577607 0.259576 12 6 0 -1.412765 0.801643 1.002530 13 6 0 -3.035295 -0.462274 -0.472183 14 6 0 -0.803685 -2.531194 -0.935094 15 6 0 0.471256 -1.400487 0.875065 16 6 0 -3.968249 -0.876544 0.479097 17 6 0 -3.517115 -0.278014 -1.770391 18 6 0 2.642941 -0.980767 1.068929 19 6 0 -5.306170 -1.098201 0.197460 20 6 0 -4.851312 -0.488163 -2.104647 21 6 0 -3.097135 2.664160 1.351998 22 6 0 2.394493 -1.330951 2.373640 23 6 0 -5.726275 -0.895031 -1.109083 24 6 0 3.935804 -0.567073 0.504065 25 6 0 -2.635852 3.752548 -0.368694 26 6 0 5.120708 -0.612718 1.253606 27 6 0 3.993194 -0.111763 -0.821299 28 6 0 6.326436 -0.211336 0.702656 29 6 0 5.194618 0.291295 -1.382629 30 6 0 6.371501 0.245301 -0.622805 31 6 0 7.614126 0.659709 -1.195123 32 1 0 -1.539168 -2.019390 1.023187 33 1 0 -0.350885 1.020552 1.141930 34 1 0 -1.825747 0.413262 1.933565 35 1 0 -0.142108 -2.116927 -1.697048 36 1 0 -1.792072 -2.691357 -1.373487 37 1 0 -0.407291 -3.498347 -0.614843 38 1 0 -1.043316 1.214372 -1.337377 39 1 0 -2.808360 0.031742 -2.530126 40 1 0 -5.993342 -1.417633 0.971686 41 1 0 -5.213282 -0.341966 -3.116034 42 1 0 -3.514936 2.294120 2.278044 43 1 0 3.077213 -1.367805 3.210361 44 1 0 -2.648514 4.514069 -1.136246 45 1 0 5.108012 -0.972563 2.277365 46 1 0 3.076938 -0.078976 -1.400275 47 1 0 7.237937 -0.251492 1.289549 48 1 0 5.229509 0.643818 -2.408110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623871 4.273435 6.295122 0.000000 5 N 5.083530 3.605891 6.202109 2.935192 0.000000 6 N 2.562773 5.329262 8.715381 3.126955 4.786329 7 N 5.943734 4.734911 6.555644 2.780956 1.350842 8 N 7.164153 4.954521 6.384332 4.786939 2.190602 9 N 9.356668 12.831975 15.783016 9.531729 11.033017 10 C 3.868396 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680465 2.958960 6.389106 2.405964 1.448624 13 C 5.015974 2.373148 4.138110 2.419064 2.917139 14 C 3.915308 4.121489 6.391105 2.807659 5.025572 15 C 1.752095 4.146313 7.832276 3.027808 4.299473 16 C 5.225327 1.353957 3.590743 3.736922 3.469903 17 C 6.255216 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249368 9.971246 4.400670 5.636393 19 C 6.528649 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671745 21 C 5.965243 3.795994 6.095389 4.204367 1.343442 22 C 1.713746 5.999306 10.143447 5.147146 5.862905 23 C 7.489789 3.592197 1.339141 4.993808 5.003026 24 C 3.981608 7.624603 11.129421 5.190159 6.579008 25 C 7.083937 5.361426 6.620436 4.022213 2.088780 26 C 4.709848 8.715525 12.433827 6.560323 7.713688 27 C 4.973597 8.046736 11.068392 4.897747 6.640155 28 C 6.084225 9.988000 13.536795 7.477766 8.723355 29 C 6.292200 9.408160 12.289123 6.065196 7.786630 30 C 6.770533 10.305643 13.477215 7.270507 8.761486 31 C 8.196128 11.695013 14.736592 8.493714 9.994612 32 H 2.772039 2.352293 6.060888 3.302977 4.110726 33 H 3.292271 3.891146 7.444419 2.589354 2.073134 34 H 3.408384 2.301764 6.355286 3.353323 2.059409 35 H 4.377550 4.973269 6.953531 2.516181 5.183564 36 H 4.786383 3.942318 5.459471 3.088769 5.175385 37 H 3.819865 4.631927 7.073286 3.839013 5.939216 38 H 5.213672 4.605513 6.405974 0.977035 2.440561 39 H 6.462998 4.493011 4.499415 2.319492 3.869518 40 H 6.929774 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754751 5.470591 42 H 5.868732 3.415431 6.113238 4.877755 2.132966 43 H 2.449010 6.808225 11.101778 6.192166 6.687866 44 H 8.019492 6.365050 7.119602 4.617956 3.129902 45 H 4.442810 8.692037 12.671438 7.061766 7.970933 46 H 4.898034 7.424184 10.143891 3.962501 5.976682 47 H 6.786612 10.847470 14.530952 8.518970 9.634339 48 H 7.114954 9.884689 12.409020 6.215301 8.084461 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609533 10.634259 12.619151 0.000000 10 C 3.223550 2.977720 4.496188 10.363226 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387109 1.547111 13 C 4.667686 3.429263 4.403601 11.811609 1.535048 14 C 3.024192 5.381472 7.022433 10.093707 2.551651 15 C 1.297229 4.886511 6.488279 8.869277 2.556515 16 C 5.517531 4.309030 4.669802 12.910735 2.578574 17 C 5.497029 3.725156 4.736830 12.209909 2.547213 18 C 1.376750 5.972376 7.734904 6.866381 4.435157 19 C 6.848782 5.234993 5.222383 14.210225 3.868332 20 C 6.832543 4.752536 5.280439 13.565738 3.843193 21 C 6.033062 2.198800 1.322379 12.217596 3.600858 22 C 2.313937 6.467525 7.934237 7.778901 4.814401 23 C 7.394418 5.396467 5.486751 14.486446 4.333887 24 C 2.451910 6.674429 8.569333 5.396371 5.539185 25 C 6.379871 1.324081 1.352869 11.665259 4.125835 26 C 3.741734 7.859448 9.644517 4.833329 6.831512 27 C 2.825747 6.459699 8.534827 4.836368 5.589060 28 C 4.875512 8.708228 10.559770 3.510786 7.926306 29 C 4.210825 7.463992 9.553113 3.513664 6.879902 30 C 5.069505 8.536798 10.523256 2.592375 7.953559 31 C 6.464841 9.663503 11.654148 1.162900 9.269888 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931743 2.727349 4.165239 9.403439 2.158223 34 H 4.035030 3.302301 3.920739 11.067073 2.193609 35 H 2.790005 5.280795 7.162724 9.304266 2.824952 36 H 4.061025 5.508385 6.979657 11.054959 2.766180 37 H 3.260364 6.386675 7.983230 10.143528 3.501704 38 H 3.771066 1.927693 4.060082 9.676660 1.934087 39 H 5.267572 3.577578 4.978970 11.507549 2.704054 40 H 7.580473 6.066834 5.770926 15.048756 4.731673 41 H 7.575998 5.333838 5.874450 13.979527 4.713006 42 H 6.384542 3.228064 2.150396 12.828791 4.008292 43 H 3.357448 7.326756 8.676282 7.751874 5.834319 44 H 7.085311 2.103133 2.148642 11.821506 4.961084 45 H 4.105508 8.282531 9.911893 5.634794 7.129410 46 H 2.441784 5.708265 7.866285 5.657898 4.799452 47 H 5.843154 9.662305 11.438469 3.490120 8.908823 48 H 4.840441 7.591842 9.740645 3.495447 7.202461 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487819 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430592 5.906457 4.277752 2.220352 19 C 4.441621 4.406377 2.451469 4.858860 5.824877 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904416 2.535390 3.620228 6.122288 5.429755 22 C 3.914605 4.574179 6.191600 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190298 6.526999 24 C 4.937444 5.543378 7.039905 5.328386 3.582639 25 C 5.643582 3.476210 4.234972 6.569861 6.144496 26 C 6.169194 6.689524 8.337948 6.600711 4.730885 27 C 5.212648 5.777981 7.045879 5.373699 4.116128 28 C 7.358903 7.810972 9.438497 7.674802 5.977201 29 C 6.574465 7.043220 8.314341 6.644274 5.501768 30 C 7.539533 7.971576 9.434573 7.699983 6.305959 31 C 8.913910 9.291641 10.732738 9.006055 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831464 4.235992 3.112287 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154344 5.089973 3.427464 5.639891 6.465344 41 H 5.621765 5.719645 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923201 6.399905 5.613216 43 H 4.949479 5.453524 7.193321 5.796520 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982858 45 H 6.358058 6.877030 8.610102 6.906329 4.863030 46 H 4.554669 5.167822 6.194164 4.614000 3.703125 47 H 8.300480 8.719296 10.425326 8.649495 6.876042 48 H 7.036413 7.468412 8.560271 6.974948 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749318 4.310694 6.805446 4.513110 4.996266 22 C 6.654342 7.295805 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797609 1.470274 9.262299 9.166516 25 C 4.891066 4.357386 7.234410 5.566049 5.089737 26 C 9.125712 9.157979 2.511752 10.491470 10.523049 27 C 8.103117 7.571866 2.480184 9.406866 8.945052 28 C 10.318577 10.149675 3.780782 11.677298 11.528210 29 C 9.422739 8.738923 3.760231 10.709526 10.101959 30 C 10.458641 9.968728 4.274034 11.783287 11.343957 31 C 11.803157 11.185472 5.703488 13.113490 12.551175 32 H 2.739081 3.840409 4.309393 3.964936 4.806069 33 H 4.138073 4.493651 3.601888 5.471380 5.750680 34 H 2.892991 4.130118 4.760260 4.172761 5.125794 35 H 4.573129 3.844171 4.086317 5.594149 4.999561 36 H 3.385463 2.992914 5.344235 4.165923 3.840262 37 H 4.555324 4.623510 4.298513 5.515393 5.570462 38 H 4.028243 2.921369 4.919089 5.086811 4.241245 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673529 4.796426 7.078579 4.364080 5.360501 43 H 7.572297 8.335508 2.219036 8.912428 9.585645 44 H 5.780116 4.911279 7.940750 6.351338 5.550895 45 H 9.253189 9.552986 2.745352 10.620592 10.891502 46 H 7.335040 6.607430 2.664310 8.594654 7.969988 47 H 11.252828 11.181908 4.657736 12.619992 12.558922 48 H 9.759417 8.818157 4.628111 10.992005 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063313 8.846822 0.000000 24 C 7.786019 2.540563 9.801304 0.000000 25 C 2.087619 7.659421 5.630176 7.912490 0.000000 26 C 8.847631 3.033577 11.104911 1.402816 9.047189 27 C 7.918444 3.774905 9.755225 1.402566 7.686482 28 C 9.873896 4.416549 12.207279 2.425100 9.858133 29 C 9.047754 4.958018 10.988544 2.425083 8.621172 30 C 9.970246 5.223012 12.161127 2.803999 9.669424 31 C 11.190924 6.628980 13.430969 4.233473 10.738282 32 H 4.946819 4.215609 4.831420 5.688060 6.037824 33 H 3.207409 3.818871 6.134438 4.615530 3.868703 34 H 2.649753 4.587632 5.116977 6.016642 4.136121 35 H 6.394346 4.860310 5.746446 4.886339 6.514140 36 H 6.149230 5.780916 4.332973 6.391114 6.576131 37 H 7.005728 4.634504 5.942484 5.357872 7.589635 38 H 3.681413 5.662937 5.141186 5.599651 3.149105 39 H 4.699352 7.278292 3.375277 7.419478 4.306501 40 H 5.019332 8.504632 2.161953 9.976475 6.308735 41 H 5.786034 9.433602 2.144037 9.841827 5.563819 42 H 1.081225 6.933370 5.151051 8.175998 3.147224 43 H 7.604790 1.080540 9.817459 2.949981 8.465622 44 H 3.132855 8.480299 6.223480 8.477138 1.081300 45 H 9.022555 2.738777 11.351467 2.164044 9.449642 46 H 7.295134 4.034304 8.845749 2.145321 6.955624 47 H 10.738652 5.079315 13.199938 3.408909 10.783034 48 H 9.356987 5.899336 11.139332 3.408914 8.699846 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711249 4.899737 6.804199 6.136596 6.993266 34 H 7.054659 6.459489 8.268213 7.765149 8.588254 35 H 6.218219 4.678498 7.157648 5.863364 7.011507 36 H 7.681724 6.358342 8.739052 7.596719 8.708123 37 H 6.509741 5.556604 7.608109 6.806781 7.743835 38 H 6.931569 5.233680 7.778665 6.306025 7.511939 39 H 8.809205 7.014402 9.693012 8.088992 9.378344 40 H 11.146725 10.229908 12.381618 11.560004 12.577643 41 H 11.223120 9.490943 12.155844 10.570246 11.864581 42 H 9.169162 8.471494 10.276758 9.657544 10.504961 43 H 2.928297 4.320990 4.264207 5.322742 5.305432 44 H 9.610211 8.099987 10.308285 8.911074 9.992330 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308635 3.266092 0.000000 34 H 9.947895 2.613179 1.780647 0.000000 35 H 8.253533 3.059570 4.236408 4.734748 0.000000 36 H 9.986892 2.501908 4.709841 4.536120 1.776806 37 H 9.053689 2.480242 4.848698 4.879250 1.774771 38 H 8.676359 4.034271 2.581471 3.457316 3.469739 39 H 10.526386 4.294651 4.527795 4.586461 3.524159 40 H 13.934619 4.494934 6.149070 4.652552 6.469010 41 H 13.009061 5.783253 6.605272 6.127333 5.557050 42 H 11.772434 4.907615 3.594989 2.551402 6.828957 43 H 6.640985 5.149686 4.662028 5.370420 5.916746 44 H 10.962725 6.969927 4.761706 5.188189 7.111024 45 H 4.582913 6.844984 5.921256 7.079245 6.683509 46 H 4.601503 5.562985 4.407009 5.949209 3.821462 47 H 2.673087 8.957342 7.696109 9.110818 8.177082 48 H 2.675442 8.042478 6.624613 8.287335 6.081249 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679206 2.436523 0.000000 40 H 4.977237 6.168502 6.063166 4.950504 0.000000 41 H 4.501199 6.270267 4.793164 2.503316 4.298257 42 H 6.415365 7.181846 4.510657 5.360606 4.650396 43 H 6.817139 5.595817 6.657952 8.339778 9.342864 44 H 7.260023 8.336291 3.674930 4.696777 7.128558 45 H 7.993380 6.720343 7.462431 9.316091 11.186731 46 H 5.525622 4.944578 4.318934 5.993793 9.470384 47 H 9.725521 8.521636 8.810712 10.751662 13.286372 48 H 7.841966 7.221278 6.389079 8.062064 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478928 7.598376 0.000000 44 H 5.837694 4.163681 9.288346 0.000000 45 H 11.662569 9.220978 2.269547 10.095522 0.000000 46 H 8.469990 7.912926 4.787384 7.344832 4.295206 47 H 13.207960 11.094211 4.716705 11.239971 2.456075 48 H 10.513078 10.057278 6.343991 8.869031 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381705594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3456 3161. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1426 435. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 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 0.000000126 -0.000001050 -0.000000595 2 9 0.000000062 -0.000000830 -0.000000283 3 9 -0.000000021 0.000000157 -0.000000169 4 8 -0.000000072 0.000000439 0.000000162 5 7 -0.000000044 -0.000000470 0.000001009 6 7 0.000000071 -0.000000094 -0.000000346 7 7 -0.000000193 -0.000000042 0.000000981 8 7 -0.000000199 -0.000000546 0.000001419 9 7 -0.000000046 0.000001057 0.000000133 10 6 -0.000000036 -0.000000055 -0.000000016 11 6 0.000000037 -0.000000125 -0.000000473 12 6 -0.000000012 -0.000000435 0.000000385 13 6 -0.000000055 0.000000030 -0.000000110 14 6 0.000000137 0.000000292 -0.000000893 15 6 0.000000184 -0.000000203 -0.000000563 16 6 0.000000096 -0.000000365 -0.000000208 17 6 0.000000019 0.000000457 0.000000136 18 6 -0.000000031 -0.000000266 -0.000000549 19 6 0.000000137 -0.000000348 -0.000000107 20 6 0.000000010 0.000000539 -0.000000023 21 6 -0.000000077 -0.000000543 0.000001051 22 6 0.000000179 -0.000000679 -0.000000499 23 6 -0.000000046 0.000000122 -0.000000203 24 6 0.000000049 0.000000006 -0.000000277 25 6 -0.000000248 0.000000232 0.000001664 26 6 0.000000041 -0.000000217 -0.000000324 27 6 -0.000000048 0.000000491 -0.000000124 28 6 0.000000057 0.000000061 -0.000000201 29 6 -0.000000063 0.000000757 -0.000000006 30 6 0.000000017 0.000000568 -0.000000097 31 6 -0.000000178 0.000000786 0.000000106 32 1 0.000000142 -0.000000453 -0.000000674 33 1 -0.000000022 -0.000000435 0.000000423 34 1 0.000000050 -0.000000795 0.000000216 35 1 0.000000037 0.000000604 -0.000000721 36 1 0.000000105 0.000000419 -0.000000891 37 1 0.000000146 0.000000206 -0.000001237 38 1 -0.000000105 0.000000423 0.000000495 39 1 -0.000000086 0.000000786 0.000000139 40 1 0.000000064 -0.000000669 -0.000000318 41 1 -0.000000097 0.000000880 0.000000052 42 1 -0.000000027 -0.000001025 0.000000954 43 1 0.000000169 -0.000001026 -0.000000524 44 1 -0.000000242 0.000000252 0.000001773 45 1 0.000000101 -0.000000568 -0.000000470 46 1 -0.000000017 0.000000648 -0.000000058 47 1 0.000000036 -0.000000102 -0.000000269 48 1 -0.000000104 0.000001132 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001773 RMS 0.000000495 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 0.000000032 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 6.09D-11 DEPred=-3.41D-12 R=-1.79D+01 Trust test=-1.79D+01 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.63716884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.543578D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735721 2.573458 2 9 0 -3.567714 -1.080801 1.756221 3 9 0 -7.015167 -1.102649 -1.407332 4 8 0 -0.869542 0.254836 -1.276631 5 7 0 -2.101411 2.039940 0.701058 6 7 0 1.542116 -1.029970 0.243575 7 7 0 -1.792105 2.733224 -0.416288 8 7 0 -3.458182 3.759793 0.705545 9 7 0 8.625535 0.996975 -1.659492 10 6 0 -1.554068 -0.222829 -0.148142 11 6 0 -0.890935 -1.577610 0.259573 12 6 0 -1.412762 0.801640 1.002531 13 6 0 -3.035296 -0.462273 -0.472183 14 6 0 -0.803687 -2.531195 -0.935099 15 6 0 0.471256 -1.400492 0.875061 16 6 0 -3.968251 -0.876542 0.479096 17 6 0 -3.517115 -0.278011 -1.770391 18 6 0 2.642940 -0.980770 1.068927 19 6 0 -5.306172 -1.098198 0.197459 20 6 0 -4.851312 -0.488157 -2.104647 21 6 0 -3.097129 2.664158 1.352006 22 6 0 2.394492 -1.330959 2.373637 23 6 0 -5.726276 -0.895025 -1.109085 24 6 0 3.935802 -0.567074 0.504064 25 6 0 -2.635847 3.752550 -0.368684 26 6 0 5.120702 -0.612689 1.253615 27 6 0 3.993198 -0.111790 -0.821309 28 6 0 6.326429 -0.211306 0.702665 29 6 0 5.194622 0.291269 -1.382639 30 6 0 6.371499 0.245304 -0.622805 31 6 0 7.614124 0.659713 -1.195122 32 1 0 -1.539169 -2.019393 1.023183 33 1 0 -0.350881 1.020546 1.141930 34 1 0 -1.825743 0.413257 1.933566 35 1 0 -0.142110 -2.116928 -1.697053 36 1 0 -1.792074 -2.691356 -1.373492 37 1 0 -0.407295 -3.498349 -0.614849 38 1 0 -1.043316 1.214371 -1.337376 39 1 0 -2.808360 0.031744 -2.530126 40 1 0 -5.993345 -1.417629 0.971684 41 1 0 -5.213282 -0.341959 -3.116035 42 1 0 -3.514928 2.294116 2.278051 43 1 0 3.077212 -1.367816 3.210358 44 1 0 -2.648508 4.514072 -1.136235 45 1 0 5.108002 -0.972510 2.277382 46 1 0 3.076945 -0.079024 -1.400291 47 1 0 7.237926 -0.251438 1.289566 48 1 0 5.229516 0.643772 -2.408127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623872 4.273436 6.295122 0.000000 5 N 5.083532 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329263 8.715381 3.126954 4.786327 7 N 5.943737 4.734909 6.555643 2.780957 1.350842 8 N 7.164155 4.954519 6.384334 4.786940 2.190603 9 N 9.356668 12.831975 15.783015 9.531728 11.033011 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106754 6.364776 2.391283 3.840160 12 C 3.680467 2.958961 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121492 6.391106 2.807659 5.025572 15 C 1.752094 4.146315 7.832277 3.027809 4.299473 16 C 5.225329 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249368 9.971245 4.400669 5.636389 19 C 6.528651 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134265 4.671747 21 C 5.965245 3.795993 6.095392 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147146 5.862902 23 C 7.489790 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624603 11.129420 5.190158 6.579002 25 C 7.083939 5.361425 6.620437 4.022214 2.088780 26 C 4.709848 8.715522 12.433825 6.560317 7.713668 27 C 4.973598 8.046741 11.068393 4.897751 6.640165 28 C 6.084225 9.987997 13.536793 7.477760 8.723336 29 C 6.292201 9.408164 12.289123 6.065199 7.786638 30 C 6.770533 10.305643 13.477214 7.270506 8.761480 31 C 8.196128 11.695013 14.736591 8.493713 9.994606 32 H 2.772038 2.352296 6.060889 3.302977 4.110726 33 H 3.292274 3.891148 7.444420 2.589354 2.073134 34 H 3.408385 2.301765 6.355288 3.353323 2.059409 35 H 4.377548 4.973271 6.953533 2.516182 5.183565 36 H 4.786382 3.942321 5.459472 3.088769 5.175385 37 H 3.819862 4.631929 7.073287 3.839013 5.939216 38 H 5.213674 4.605513 6.405972 0.977034 2.440562 39 H 6.462997 4.493011 4.499416 2.319491 3.869519 40 H 6.929777 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868733 3.415429 6.113242 4.877755 2.132966 43 H 2.449010 6.808226 11.101778 6.192167 6.687863 44 H 8.019494 6.365049 7.119603 4.617957 3.129902 45 H 4.442809 8.692030 12.671435 7.061757 7.970902 46 H 4.898034 7.424192 10.143893 3.962513 5.976708 47 H 6.786612 10.847464 14.530949 8.518962 9.634312 48 H 7.114955 9.884695 12.409022 6.215308 8.084479 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939612 2.255696 0.000000 9 N 7.609533 10.634253 12.619143 0.000000 10 C 3.223550 2.977720 4.496188 10.363224 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558386 2.426513 3.608685 10.387104 1.547112 13 C 4.667685 3.429263 4.403602 11.811608 1.535048 14 C 3.024192 5.381472 7.022434 10.093709 2.551651 15 C 1.297229 4.886512 6.488278 8.869277 2.556516 16 C 5.517531 4.309029 4.669802 12.910734 2.578575 17 C 5.497028 3.725156 4.736833 12.209907 2.547212 18 C 1.376749 5.972373 7.734899 6.866381 4.435156 19 C 6.848783 5.234992 5.222383 14.210224 3.868332 20 C 6.832542 4.752536 5.280442 13.565736 3.843193 21 C 6.033059 2.198800 1.322379 12.217589 3.600858 22 C 2.313936 6.467523 7.934234 7.778901 4.814400 23 C 7.394418 5.396467 5.486753 14.486445 4.333887 24 C 2.451910 6.674424 8.569327 5.396371 5.539183 25 C 6.379869 1.324081 1.352869 11.665252 4.125836 26 C 3.741735 7.859428 9.644492 4.833329 6.831505 27 C 2.825745 6.459712 8.534840 4.836368 5.589064 28 C 4.875513 8.708210 10.559746 3.510786 7.926300 29 C 4.210824 7.464002 9.553124 3.513664 6.879905 30 C 5.069505 8.536793 10.523249 2.592375 7.953557 31 C 6.464841 9.663497 11.654140 1.162900 9.269886 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931739 2.727349 4.165239 9.403434 2.158223 34 H 4.035027 3.302301 3.920739 11.067068 2.193609 35 H 2.790005 5.280797 7.162726 9.304267 2.824952 36 H 4.061026 5.508385 6.979658 11.054961 2.766180 37 H 3.260367 6.386676 7.983231 10.143532 3.501704 38 H 3.771066 1.927693 4.060083 9.676657 1.934087 39 H 5.267570 3.577580 4.978973 11.507546 2.704053 40 H 7.580474 6.066833 5.770925 15.048755 4.731674 41 H 7.575997 5.333839 5.874455 13.979525 4.713006 42 H 6.384539 3.228064 2.150396 12.828783 4.008292 43 H 3.357448 7.326755 8.676280 7.751875 5.834318 44 H 7.085309 2.103133 2.148642 11.821498 4.961085 45 H 4.105510 8.282500 9.911855 5.634793 7.129401 46 H 2.441781 5.708296 7.866316 5.657898 4.799462 47 H 5.843155 9.662278 11.438434 3.490120 8.908815 48 H 4.840439 7.591864 9.740669 3.495447 7.202467 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487820 17 C 3.564622 3.644591 1.396942 3.624534 4.915840 18 C 3.674173 4.430588 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858862 5.824878 20 C 4.739307 4.810589 2.442033 4.682427 6.167719 21 C 4.904416 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574176 6.191599 4.755696 2.439139 23 C 5.071456 5.093524 2.798980 5.190299 6.527000 24 C 4.937444 5.543373 7.039904 5.328388 3.582639 25 C 5.643583 3.476210 4.234974 6.569862 6.144496 26 C 6.169195 6.689508 8.337943 6.600721 4.730886 27 C 5.212647 5.777988 7.045882 5.373693 4.116127 28 C 7.358904 7.810958 9.438493 7.674810 5.977202 29 C 6.574464 7.043226 8.314343 6.644268 5.501768 30 C 7.539533 7.971571 9.434572 7.699985 6.305959 31 C 8.913910 9.291636 10.732737 9.006057 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831466 4.235992 3.112285 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743661 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939887 40 H 5.154345 5.089975 3.427464 5.639893 6.465345 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094100 2.876376 3.923202 6.399906 5.613214 43 H 4.949478 5.453522 7.193321 5.796519 3.499383 44 H 6.491990 4.459096 5.035333 7.285575 6.982858 45 H 6.358061 6.877006 8.610095 6.906345 4.863032 46 H 4.554666 5.167842 6.194170 4.613984 3.703123 47 H 8.300482 8.719276 10.425320 8.649507 6.876043 48 H 7.036411 7.468424 8.560276 6.974938 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749318 4.310697 6.805441 4.513111 4.996269 22 C 6.654342 7.295804 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797607 1.470274 9.262299 9.166514 25 C 4.891066 4.357389 7.234406 5.566050 5.089741 26 C 9.125708 9.157975 2.511752 10.491467 10.523046 27 C 8.103120 7.571868 2.480184 9.406868 8.945053 28 C 10.318573 10.149671 3.780783 11.677295 11.528207 29 C 9.422742 8.738924 3.760231 10.709528 10.101960 30 C 10.458640 9.968726 4.274034 11.783286 11.343955 31 C 11.803156 11.185470 5.703488 13.113489 12.551173 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601883 5.471381 5.750681 34 H 2.892992 4.130120 4.760256 4.172763 5.125796 35 H 4.573131 3.844171 4.086318 5.594151 4.999562 36 H 3.385465 2.992913 5.344236 4.165924 3.840262 37 H 4.555326 4.623509 4.298516 5.515394 5.570462 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673529 4.796429 7.078573 4.364082 5.360505 43 H 7.572297 8.335507 2.219037 8.912428 9.585644 44 H 5.780116 4.911282 7.940746 6.351337 5.550898 45 H 9.253183 9.552980 2.745353 10.620588 10.891497 46 H 7.335046 6.607435 2.664309 8.594659 7.969992 47 H 11.252822 11.181903 4.657736 12.619988 12.558917 48 H 9.759422 8.818159 4.628111 10.992008 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867503 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786012 2.540563 9.801303 0.000000 25 C 2.087619 7.659418 5.630178 7.912484 0.000000 26 C 8.847607 3.033576 11.104908 1.402817 9.047166 27 C 7.918454 3.774906 9.755226 1.402566 7.686496 28 C 9.873874 4.416549 12.207277 2.425100 9.858110 29 C 9.047763 4.958019 10.988545 2.425083 8.621183 30 C 9.970239 5.223012 12.161126 2.803999 9.669417 31 C 11.190916 6.628980 13.430967 4.233473 10.738275 32 H 4.946819 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818868 6.134439 4.615524 3.868703 34 H 2.649754 4.587628 5.116980 6.016637 4.136122 35 H 6.394347 4.860309 5.746448 4.886341 6.514143 36 H 6.149231 5.780916 4.332974 6.391115 6.576132 37 H 7.005728 4.634505 5.942485 5.357876 7.589636 38 H 3.681414 5.662936 5.141185 5.599649 3.149106 39 H 4.699355 7.278291 3.375277 7.419475 4.306505 40 H 5.019332 8.504633 2.161953 9.976476 6.308735 41 H 5.786038 9.433601 2.144037 9.841825 5.563822 42 H 1.081225 6.933365 5.151055 8.175990 3.147224 43 H 7.604787 1.080540 9.817459 2.949981 8.465620 44 H 3.132855 8.480297 6.223481 8.477132 1.081300 45 H 9.022519 2.738775 11.351464 2.164044 9.449606 46 H 7.295161 4.034305 8.845753 2.145320 6.955656 47 H 10.738621 5.079314 13.199934 3.408909 10.783001 48 H 9.357007 5.899338 11.139334 3.408914 8.699871 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810712 6.135812 8.077100 7.514724 8.391472 33 H 5.711230 4.899746 6.804182 6.136602 6.993260 34 H 7.054643 6.459495 8.268198 7.765153 8.588248 35 H 6.218228 4.678490 7.157655 5.863358 7.011508 36 H 7.681732 6.358336 8.739060 7.596713 8.708124 37 H 6.509757 5.556595 7.608123 6.806774 7.743840 38 H 6.931558 5.233689 7.778655 6.306031 7.511937 39 H 8.809200 7.014403 9.693007 8.088992 9.378342 40 H 11.146723 10.229910 12.381616 11.560007 12.577643 41 H 11.223117 9.490944 12.155841 10.570246 11.864579 42 H 9.169138 8.471504 10.276736 9.657552 10.504953 43 H 2.928295 4.320992 4.264206 5.322744 5.305433 44 H 9.610186 8.100002 10.308261 8.911086 9.992323 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308629 3.266092 0.000000 34 H 9.947890 2.613179 1.780647 0.000000 35 H 8.253534 3.059570 4.236407 4.734748 0.000000 36 H 9.986893 2.501909 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848698 4.879249 1.774771 38 H 8.676356 4.034271 2.581471 3.457317 3.469740 39 H 10.526384 4.294649 4.527794 4.586462 3.524159 40 H 13.934619 4.494936 6.149071 4.652555 6.469013 41 H 13.009058 5.783253 6.605272 6.127335 5.557050 42 H 11.772426 4.907615 3.594989 2.551402 6.828958 43 H 6.640986 5.149685 4.662027 5.370417 5.916745 44 H 10.962717 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844988 5.921227 7.079221 6.683524 46 H 4.601503 5.562982 4.407032 5.949226 3.821443 47 H 2.673087 8.957345 7.696086 9.110798 8.177094 48 H 2.675442 8.042476 6.624627 8.287346 6.081237 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128244 4.679205 2.436522 0.000000 40 H 4.977239 6.168503 6.063165 4.950504 0.000000 41 H 4.501198 6.270266 4.793162 2.503316 4.298257 42 H 6.415366 7.181846 4.510658 5.360609 4.650397 43 H 6.817139 5.595817 6.657952 8.339777 9.342865 44 H 7.260025 8.336292 3.674932 4.696780 7.128557 45 H 7.993395 6.720369 7.462415 9.316085 11.186727 46 H 5.525607 4.944556 4.318956 5.993797 9.470390 47 H 9.725532 8.521657 8.810698 10.751656 13.286368 48 H 7.841955 7.221263 6.389093 8.062066 11.900634 41 42 43 44 45 41 H 0.000000 42 H 6.239348 0.000000 43 H 10.478927 7.598372 0.000000 44 H 5.837698 4.163681 9.288344 0.000000 45 H 11.662565 9.220942 2.269541 10.095484 0.000000 46 H 8.469992 7.912950 4.787387 7.344866 4.295206 47 H 13.207955 11.094180 4.716703 11.239937 2.456075 48 H 10.513078 10.057296 6.343994 8.869058 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381429792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1945. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3493 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1945. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000198 -0.000000755 -0.000000664 2 9 0.000000132 -0.000000828 -0.000000249 3 9 0.000000010 0.000000161 -0.000000175 4 8 -0.000000037 0.000000416 0.000000143 5 7 -0.000000187 -0.000000259 0.000000727 6 7 0.000000018 0.000000061 -0.000000441 7 7 -0.000000074 0.000000138 0.000001193 8 7 -0.000000150 -0.000000337 0.000001645 9 7 -0.000000163 0.000001021 0.000000181 10 6 0.000000011 -0.000000005 0.000000015 11 6 0.000000113 -0.000000173 -0.000000563 12 6 -0.000000027 -0.000000446 0.000000350 13 6 0.000000026 0.000000003 -0.000000010 14 6 0.000000054 0.000000302 -0.000000858 15 6 0.000000004 -0.000000413 -0.000000433 16 6 0.000000057 -0.000000384 -0.000000158 17 6 -0.000000064 0.000000482 -0.000000010 18 6 0.000000160 -0.000000268 -0.000000236 19 6 -0.000000014 -0.000000344 -0.000000291 20 6 -0.000000076 0.000000523 -0.000000002 21 6 -0.000000085 -0.000000787 0.000001148 22 6 0.000000096 -0.000000858 -0.000000508 23 6 0.000000073 0.000000116 -0.000000067 24 6 0.000000048 0.000000014 -0.000000278 25 6 -0.000000183 -0.000000222 0.000001324 26 6 0.000000089 -0.000000211 -0.000000321 27 6 -0.000000027 0.000000504 -0.000000125 28 6 -0.000000013 0.000000029 -0.000000188 29 6 -0.000000082 0.000000780 -0.000000039 30 6 -0.000000083 0.000000523 -0.000000017 31 6 0.000000107 0.000000876 -0.000000022 32 1 0.000000117 -0.000000459 -0.000000657 33 1 -0.000000018 -0.000000447 0.000000425 34 1 0.000000015 -0.000000822 0.000000263 35 1 0.000000065 0.000000622 -0.000000755 36 1 0.000000085 0.000000406 -0.000000913 37 1 0.000000158 0.000000202 -0.000001245 38 1 -0.000000094 0.000000447 0.000000526 39 1 -0.000000083 0.000000784 0.000000120 40 1 0.000000117 -0.000000660 -0.000000310 41 1 -0.000000064 0.000000884 0.000000065 42 1 -0.000000081 -0.000001009 0.000000999 43 1 0.000000134 -0.000001036 -0.000000606 44 1 -0.000000281 0.000000316 0.000001765 45 1 0.000000119 -0.000000613 -0.000000488 46 1 -0.000000077 0.000000693 -0.000000106 47 1 0.000000065 -0.000000139 -0.000000263 48 1 -0.000000108 0.000001173 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001765 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000040 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -2.77D-11 DEPred=-4.54D-12 R= 6.11D+00 Trust test= 6.11D+00 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.90309912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 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-3.13571 D102 0.01444 0.00000 0.00000 0.00001 0.00001 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00001 0.00001 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.092351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735705 2.573466 2 9 0 -3.567713 -1.080798 1.756224 3 9 0 -7.015165 -1.102660 -1.407329 4 8 0 -0.869541 0.254834 -1.276631 5 7 0 -2.101415 2.039944 0.701049 6 7 0 1.542117 -1.029966 0.243580 7 7 0 -1.792108 2.733223 -0.416299 8 7 0 -3.458188 3.759794 0.705527 9 7 0 8.625537 0.996973 -1.659493 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890934 -1.577607 0.259579 12 6 0 -1.412765 0.801645 1.002528 13 6 0 -3.035295 -0.462275 -0.472182 14 6 0 -0.803685 -2.531196 -0.935089 15 6 0 0.471256 -1.400485 0.875067 16 6 0 -3.968249 -0.876544 0.479097 17 6 0 -3.517115 -0.278017 -1.770391 18 6 0 2.642941 -0.980766 1.068930 19 6 0 -5.306170 -1.098202 0.197462 20 6 0 -4.851312 -0.488167 -2.104647 21 6 0 -3.097135 2.664163 1.351993 22 6 0 2.394493 -1.330949 2.373642 23 6 0 -5.726274 -0.895033 -1.109082 24 6 0 3.935804 -0.567073 0.504066 25 6 0 -2.635852 3.752548 -0.368701 26 6 0 5.120712 -0.612737 1.253600 27 6 0 3.993191 -0.111744 -0.821292 28 6 0 6.326439 -0.211354 0.702650 29 6 0 5.194615 0.291314 -1.382622 30 6 0 6.371501 0.245303 -0.622804 31 6 0 7.614126 0.659711 -1.195122 32 1 0 -1.539168 -2.019388 1.023190 33 1 0 -0.350885 1.020554 1.141928 34 1 0 -1.825747 0.413265 1.933563 35 1 0 -0.142108 -2.116930 -1.697045 36 1 0 -1.792072 -2.691360 -1.373482 37 1 0 -0.407291 -3.498348 -0.614837 38 1 0 -1.043316 1.214369 -1.337380 39 1 0 -2.808360 0.031737 -2.530127 40 1 0 -5.993342 -1.417633 0.971688 41 1 0 -5.213282 -0.341972 -3.116034 42 1 0 -3.514936 2.294124 2.278039 43 1 0 3.077213 -1.367800 3.210363 44 1 0 -2.648513 4.514067 -1.136255 45 1 0 5.108018 -0.972598 2.277354 46 1 0 3.076931 -0.078943 -1.400263 47 1 0 7.237943 -0.251524 1.289538 48 1 0 5.229502 0.643852 -2.408098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623871 4.273435 6.295122 0.000000 5 N 5.083531 3.605891 6.202109 2.935192 0.000000 6 N 2.562773 5.329262 8.715381 3.126955 4.786329 7 N 5.943735 4.734911 6.555644 2.780956 1.350842 8 N 7.164154 4.954522 6.384333 4.786940 2.190602 9 N 9.356668 12.831975 15.783016 9.531729 11.033016 10 C 3.868397 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680466 2.958960 6.389106 2.405964 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917139 14 C 3.915307 4.121489 6.391105 2.807659 5.025572 15 C 1.752095 4.146312 7.832276 3.027808 4.299473 16 C 5.225328 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672215 18 C 2.539673 6.249368 9.971246 4.400670 5.636394 19 C 6.528649 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671745 21 C 5.965244 3.795995 6.095390 4.204368 1.343442 22 C 1.713746 5.999306 10.143448 5.147147 5.862907 23 C 7.489789 3.592197 1.339141 4.993808 5.003026 24 C 3.981608 7.624603 11.129421 5.190159 6.579008 25 C 7.083938 5.361427 6.620436 4.022213 2.088780 26 C 4.709848 8.715528 12.433828 6.560326 7.713698 27 C 4.973597 8.046733 11.068390 4.897742 6.640144 28 C 6.084225 9.988002 13.536796 7.477768 8.723364 29 C 6.292200 9.408157 12.289121 6.065192 7.786620 30 C 6.770532 10.305643 13.477215 7.270507 8.761485 31 C 8.196128 11.695013 14.736592 8.493714 9.994611 32 H 2.772039 2.352293 6.060888 3.302977 4.110726 33 H 3.292272 3.891146 7.444419 2.589355 2.073134 34 H 3.408386 2.301764 6.355285 3.353323 2.059409 35 H 4.377550 4.973268 6.953531 2.516181 5.183564 36 H 4.786383 3.942318 5.459471 3.088770 5.175385 37 H 3.819864 4.631926 7.073286 3.839013 5.939216 38 H 5.213672 4.605513 6.405974 0.977035 2.440561 39 H 6.462998 4.493011 4.499415 2.319492 3.869517 40 H 6.929774 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754752 5.470591 42 H 5.868734 3.415432 6.113239 4.877755 2.132966 43 H 2.449011 6.808225 11.101779 6.192167 6.687867 44 H 8.019493 6.365051 7.119603 4.617955 3.129902 45 H 4.442810 8.692041 12.671439 7.061771 7.970952 46 H 4.898033 7.424178 10.143888 3.962491 5.976660 47 H 6.786613 10.847473 14.530954 8.518974 9.634353 48 H 7.114954 9.884684 12.409018 6.215295 8.084443 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609534 10.634257 12.619148 0.000000 10 C 3.223550 2.977719 4.496188 10.363226 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387108 1.547111 13 C 4.667686 3.429263 4.403601 11.811609 1.535048 14 C 3.024192 5.381471 7.022433 10.093708 2.551651 15 C 1.297229 4.886511 6.488279 8.869277 2.556515 16 C 5.517530 4.309030 4.669803 12.910735 2.578574 17 C 5.497029 3.725155 4.736831 12.209909 2.547212 18 C 1.376750 5.972377 7.734905 6.866381 4.435157 19 C 6.848782 5.234993 5.222384 14.210225 3.868332 20 C 6.832543 4.752536 5.280440 13.565738 3.843193 21 C 6.033061 2.198800 1.322379 12.217594 3.600858 22 C 2.313937 6.467527 7.934239 7.778901 4.814401 23 C 7.394417 5.396467 5.486752 14.486446 4.333887 24 C 2.451910 6.674429 8.569334 5.396371 5.539185 25 C 6.379871 1.324081 1.352869 11.665256 4.125835 26 C 3.741733 7.859459 9.644528 4.833329 6.831515 27 C 2.825747 6.459686 8.534813 4.836368 5.589056 28 C 4.875512 8.708237 10.559780 3.510786 7.926309 29 C 4.210826 7.463980 9.553100 3.513664 6.879898 30 C 5.069505 8.536797 10.523255 2.592375 7.953558 31 C 6.464841 9.663501 11.654146 1.162900 9.269888 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931743 2.727349 4.165239 9.403439 2.158223 34 H 4.035030 3.302301 3.920739 11.067073 2.193609 35 H 2.790005 5.280795 7.162725 9.304268 2.824952 36 H 4.061025 5.508385 6.979657 11.054961 2.766180 37 H 3.260365 6.386675 7.983230 10.143529 3.501704 38 H 3.771065 1.927692 4.060082 9.676659 1.934087 39 H 5.267572 3.577578 4.978970 11.507549 2.704054 40 H 7.580473 6.066834 5.770927 15.048755 4.731673 41 H 7.575998 5.333838 5.874451 13.979527 4.713006 42 H 6.384542 3.228064 2.150396 12.828789 4.008292 43 H 3.357448 7.326757 8.676284 7.751873 5.834319 44 H 7.085310 2.103133 2.148642 11.821503 4.961084 45 H 4.105506 8.282549 9.911915 5.634794 7.129416 46 H 2.441786 5.708241 7.866260 5.657898 4.799444 47 H 5.843153 9.662320 11.438486 3.490121 8.908827 48 H 4.840442 7.591822 9.740622 3.495447 7.202456 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900890 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840868 4.487819 17 C 3.564623 3.644590 1.396942 3.624534 4.915841 18 C 3.674173 4.430593 5.906457 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858860 5.824876 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620228 6.122288 5.429755 22 C 3.914606 4.574181 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190298 6.526999 24 C 4.937444 5.543378 7.039905 5.328386 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144496 26 C 6.169193 6.689532 8.337950 6.600706 4.730885 27 C 5.212649 5.777972 7.045876 5.373706 4.116128 28 C 7.358902 7.810978 9.438499 7.674798 5.977201 29 C 6.574466 7.043213 8.314338 6.644279 5.501769 30 C 7.539533 7.971576 9.434573 7.699984 6.305959 31 C 8.913910 9.291640 10.732738 9.006056 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831464 4.235992 3.112287 35 H 2.163328 4.173768 3.550873 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154343 5.089973 3.427464 5.639890 6.465343 41 H 5.621765 5.719645 3.427543 5.384586 7.025903 42 H 5.094101 2.876377 3.923201 6.399906 5.613216 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982858 45 H 6.358056 6.877044 8.610106 6.906319 4.863029 46 H 4.554671 5.167806 6.194158 4.614013 3.703126 47 H 8.300479 8.719306 10.425330 8.649488 6.876041 48 H 7.036414 7.468400 8.560267 6.974958 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819230 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310695 6.805447 4.513111 4.996266 22 C 6.654343 7.295806 1.373546 8.005632 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797609 1.470274 9.262299 9.166516 25 C 4.891067 4.357386 7.234411 5.566050 5.089738 26 C 9.125714 9.157981 2.511752 10.491472 10.523051 27 C 8.103114 7.571864 2.480184 9.406863 8.945050 28 C 10.318579 10.149677 3.780782 11.677299 11.528212 29 C 9.422737 8.738921 3.760231 10.709524 10.101958 30 C 10.458640 9.968728 4.274034 11.783287 11.343957 31 C 11.803157 11.185472 5.703488 13.113489 12.551175 32 H 2.739081 3.840409 4.309392 3.964936 4.806069 33 H 4.138073 4.493651 3.601889 5.471380 5.750680 34 H 2.892990 4.130118 4.760261 4.172760 5.125794 35 H 4.573129 3.844171 4.086317 5.594148 4.999561 36 H 3.385463 2.992914 5.344235 4.165922 3.840262 37 H 4.555324 4.623510 4.298512 5.515392 5.570462 38 H 4.028243 2.921369 4.919089 5.086812 4.241245 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673530 4.796426 7.078580 4.364081 5.360502 43 H 7.572297 8.335509 2.219036 8.912428 9.585645 44 H 5.780117 4.911279 7.940750 6.351338 5.550896 45 H 9.253193 9.552989 2.745352 10.620595 10.891504 46 H 7.335035 6.607425 2.664310 8.594650 7.969985 47 H 11.252831 11.181911 4.657736 12.619995 12.558924 48 H 9.759413 8.818153 4.628111 10.992001 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867508 0.000000 23 C 5.063313 8.846822 0.000000 24 C 7.786019 2.540563 9.801304 0.000000 25 C 2.087619 7.659423 5.630176 7.912490 0.000000 26 C 8.847642 3.033577 11.104912 1.402816 9.047201 27 C 7.918431 3.774904 9.755223 1.402566 7.686469 28 C 9.873905 4.416549 12.207281 2.425100 9.858142 29 C 9.047743 4.958018 10.988542 2.425083 8.621159 30 C 9.970245 5.223011 12.161127 2.803999 9.669423 31 C 11.190922 6.628980 13.430969 4.233473 10.738280 32 H 4.946819 4.215609 4.831420 5.688059 6.037824 33 H 3.207409 3.818872 6.134438 4.615531 3.868703 34 H 2.649753 4.587633 5.116977 6.016643 4.136121 35 H 6.394346 4.860309 5.746446 4.886339 6.514140 36 H 6.149230 5.780915 4.332972 6.391114 6.576131 37 H 7.005728 4.634503 5.942484 5.357871 7.589635 38 H 3.681413 5.662937 5.141187 5.599651 3.149105 39 H 4.699352 7.278293 3.375277 7.419478 4.306501 40 H 5.019333 8.504632 2.161953 9.976475 6.308736 41 H 5.786034 9.433603 2.144037 9.841827 5.563819 42 H 1.081225 6.933372 5.151052 8.175998 3.147224 43 H 7.604791 1.080540 9.817460 2.949981 8.465623 44 H 3.132855 8.480301 6.223481 8.477138 1.081300 45 H 9.022575 2.738778 11.351469 2.164044 9.449663 46 H 7.295111 4.034303 8.845746 2.145321 6.955598 47 H 10.738667 5.079316 13.199940 3.408909 10.783050 48 H 9.356967 5.899335 11.139329 3.408914 8.699823 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711259 4.899727 6.804206 6.136588 6.993266 34 H 7.054667 6.459482 8.268219 7.765143 8.588254 35 H 6.218214 4.678505 7.157644 5.863371 7.011508 36 H 7.681719 6.358348 8.739049 7.596724 8.708124 37 H 6.509733 5.556613 7.608103 6.806789 7.743837 38 H 6.931575 5.233672 7.778669 6.306017 7.511938 39 H 8.809207 7.014400 9.693013 8.088990 9.378344 40 H 11.146727 10.229905 12.381619 11.560002 12.577643 41 H 11.223121 9.490942 12.155845 10.570245 11.864581 42 H 9.169172 8.471483 10.276767 9.657534 10.504960 43 H 2.928298 4.320988 4.264207 5.322740 5.305431 44 H 9.610223 8.099973 10.308295 8.911060 9.992329 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308635 3.266092 0.000000 34 H 9.947895 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236408 4.734748 0.000000 36 H 9.986893 2.501908 4.709842 4.536119 1.776806 37 H 9.053691 2.480242 4.848699 4.879250 1.774771 38 H 8.676358 4.034271 2.581471 3.457316 3.469739 39 H 10.526386 4.294651 4.527795 4.586461 3.524159 40 H 13.934619 4.494934 6.149069 4.652552 6.469010 41 H 13.009061 5.783253 6.605272 6.127333 5.557050 42 H 11.772432 4.907615 3.594989 2.551402 6.828957 43 H 6.640985 5.149686 4.662029 5.370422 5.916746 44 H 10.962723 6.969927 4.761706 5.188189 7.111024 45 H 4.582914 6.844982 5.921272 7.079259 6.683499 46 H 4.601503 5.562987 4.406989 5.949195 3.821477 47 H 2.673088 8.957341 7.696121 9.110828 8.177076 48 H 2.675442 8.042480 6.624599 8.287324 6.081259 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128247 4.679207 2.436523 0.000000 40 H 4.977236 6.168501 6.063166 4.950504 0.000000 41 H 4.501199 6.270267 4.793164 2.503316 4.298257 42 H 6.415366 7.181847 4.510657 5.360607 4.650397 43 H 6.817139 5.595816 6.657952 8.339779 9.342865 44 H 7.260023 8.336291 3.674930 4.696776 7.128559 45 H 7.993371 6.720328 7.462441 9.316094 11.186734 46 H 5.525634 4.944596 4.318918 5.993789 9.470380 47 H 9.725515 8.521626 8.810720 10.751664 13.286374 48 H 7.841975 7.221291 6.389067 8.062060 11.900627 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478928 7.598378 0.000000 44 H 5.837694 4.163681 9.288347 0.000000 45 H 11.662570 9.220998 2.269550 10.095543 0.000000 46 H 8.469988 7.912905 4.787382 7.344805 4.295206 47 H 13.207961 11.094226 4.716706 11.239989 2.456076 48 H 10.513076 10.057260 6.343989 8.869007 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381645385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2623 2189. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000133 -0.000001090 -0.000000604 2 9 0.000000070 -0.000000838 -0.000000252 3 9 0.000000066 0.000000171 -0.000000148 4 8 -0.000000071 0.000000427 0.000000160 5 7 0.000000073 -0.000000497 0.000000946 6 7 0.000000110 -0.000000098 -0.000000380 7 7 -0.000000267 -0.000000000 0.000001008 8 7 -0.000000236 -0.000000486 0.000001385 9 7 -0.000000037 0.000001060 0.000000128 10 6 0.000000018 -0.000000035 -0.000000015 11 6 0.000000052 -0.000000115 -0.000000473 12 6 -0.000000023 -0.000000435 0.000000402 13 6 0.000000037 0.000000043 -0.000000071 14 6 0.000000155 0.000000288 -0.000000886 15 6 0.000000135 -0.000000194 -0.000000517 16 6 -0.000000022 -0.000000394 -0.000000164 17 6 -0.000000055 0.000000461 0.000000027 18 6 0.000000022 -0.000000272 -0.000000537 19 6 0.000000128 -0.000000339 -0.000000160 20 6 -0.000000034 0.000000520 0.000000017 21 6 -0.000000118 -0.000000552 0.000001074 22 6 0.000000143 -0.000000647 -0.000000535 23 6 -0.000000073 0.000000117 -0.000000212 24 6 0.000000034 -0.000000002 -0.000000289 25 6 -0.000000188 0.000000202 0.000001648 26 6 0.000000009 -0.000000217 -0.000000348 27 6 -0.000000026 0.000000490 -0.000000103 28 6 0.000000070 0.000000062 -0.000000209 29 6 -0.000000072 0.000000754 0.000000003 30 6 -0.000000016 0.000000559 -0.000000088 31 6 -0.000000182 0.000000784 0.000000111 32 1 0.000000131 -0.000000455 -0.000000670 33 1 -0.000000022 -0.000000446 0.000000416 34 1 0.000000049 -0.000000799 0.000000225 35 1 0.000000043 0.000000609 -0.000000728 36 1 0.000000090 0.000000419 -0.000000896 37 1 0.000000146 0.000000206 -0.000001235 38 1 -0.000000127 0.000000421 0.000000505 39 1 -0.000000063 0.000000797 0.000000131 40 1 0.000000077 -0.000000663 -0.000000327 41 1 -0.000000085 0.000000881 0.000000064 42 1 -0.000000035 -0.000001039 0.000000984 43 1 0.000000174 -0.000001023 -0.000000514 44 1 -0.000000248 0.000000248 0.000001787 45 1 0.000000103 -0.000000563 -0.000000460 46 1 -0.000000012 0.000000648 -0.000000058 47 1 0.000000040 -0.000000099 -0.000000274 48 1 -0.000000098 0.000001133 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000035 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= 3.18D-12 DEPred=-1.09D-11 R=-2.91D-01 Trust test=-2.91D-01 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.10719305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 -0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00645 0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.12352 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 -0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99325 0.00000 0.00000 0.00000 0.00000 -0.99325 D11 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0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.680016D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735719 2.573461 2 9 0 -3.567715 -1.080799 1.756222 3 9 0 -7.015166 -1.102651 -1.407333 4 8 0 -0.869541 0.254834 -1.276630 5 7 0 -2.101411 2.039941 0.701056 6 7 0 1.542116 -1.029970 0.243577 7 7 0 -1.792105 2.733223 -0.416291 8 7 0 -3.458183 3.759793 0.705539 9 7 0 8.625534 0.996977 -1.659493 10 6 0 -1.554068 -0.222829 -0.148142 11 6 0 -0.890935 -1.577610 0.259576 12 6 0 -1.412763 0.801641 1.002531 13 6 0 -3.035296 -0.462273 -0.472183 14 6 0 -0.803687 -2.531197 -0.935095 15 6 0 0.471256 -1.400491 0.875064 16 6 0 -3.968251 -0.876542 0.479096 17 6 0 -3.517114 -0.278013 -1.770391 18 6 0 2.642940 -0.980769 1.068928 19 6 0 -5.306172 -1.098198 0.197459 20 6 0 -4.851311 -0.488161 -2.104648 21 6 0 -3.097131 2.664160 1.352002 22 6 0 2.394493 -1.330957 2.373638 23 6 0 -5.726275 -0.895027 -1.109085 24 6 0 3.935802 -0.567074 0.504065 25 6 0 -2.635846 3.752550 -0.368689 26 6 0 5.120705 -0.612705 1.253610 27 6 0 3.993195 -0.111774 -0.821304 28 6 0 6.326432 -0.211321 0.702659 29 6 0 5.194618 0.291285 -1.382633 30 6 0 6.371499 0.245305 -0.622805 31 6 0 7.614124 0.659714 -1.195122 32 1 0 -1.539169 -2.019391 1.023186 33 1 0 -0.350882 1.020548 1.141929 34 1 0 -1.825744 0.413259 1.933565 35 1 0 -0.142110 -2.116930 -1.697049 36 1 0 -1.792074 -2.691358 -1.373488 37 1 0 -0.407295 -3.498350 -0.614843 38 1 0 -1.043316 1.214370 -1.337377 39 1 0 -2.808359 0.031741 -2.530126 40 1 0 -5.993345 -1.417629 0.971684 41 1 0 -5.213280 -0.341964 -3.116036 42 1 0 -3.514930 2.294119 2.278047 43 1 0 3.077213 -1.367812 3.210359 44 1 0 -2.648507 4.514071 -1.136241 45 1 0 5.108007 -0.972540 2.277372 46 1 0 3.076939 -0.078997 -1.400282 47 1 0 7.237931 -0.251466 1.289556 48 1 0 5.229510 0.643800 -2.408117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623872 4.273436 6.295121 0.000000 5 N 5.083533 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126954 4.786327 7 N 5.943738 4.734910 6.555644 2.780957 1.350842 8 N 7.164156 4.954520 6.384334 4.786940 2.190603 9 N 9.356668 12.831975 15.783014 9.531727 11.033010 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106754 6.364776 2.391284 3.840160 12 C 3.680468 2.958961 6.389108 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121492 6.391105 2.807659 5.025572 15 C 1.752094 4.146315 7.832277 3.027809 4.299473 16 C 5.225330 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249370 9.971245 4.400669 5.636390 19 C 6.528652 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965246 3.795993 6.095391 4.204368 1.343442 22 C 1.713746 5.999309 10.143448 5.147146 5.862903 23 C 7.489791 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624604 11.129420 5.190157 6.579003 25 C 7.083940 5.361426 6.620438 4.022214 2.088780 26 C 4.709848 8.715525 12.433826 6.560319 7.713677 27 C 4.973598 8.046739 11.068391 4.897747 6.640156 28 C 6.084224 9.988000 13.536793 7.477762 8.723344 29 C 6.292201 9.408162 12.289121 6.065195 7.786630 30 C 6.770533 10.305644 13.477213 7.270505 8.761480 31 C 8.196128 11.695014 14.736590 8.493712 9.994605 32 H 2.772038 2.352296 6.060889 3.302977 4.110726 33 H 3.292274 3.891148 7.444420 2.589354 2.073134 34 H 3.408387 2.301766 6.355288 3.353323 2.059409 35 H 4.377548 4.973271 6.953532 2.516183 5.183565 36 H 4.786382 3.942320 5.459471 3.088769 5.175385 37 H 3.819861 4.631929 7.073286 3.839014 5.939216 38 H 5.213675 4.605513 6.405972 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319490 3.869519 40 H 6.929778 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868735 3.415429 6.113241 4.877755 2.132966 43 H 2.449010 6.808227 11.101779 6.192166 6.687864 44 H 8.019495 6.365049 7.119604 4.617957 3.129902 45 H 4.442809 8.692035 12.671437 7.061761 7.970917 46 H 4.898034 7.424187 10.143890 3.962504 5.976690 47 H 6.786612 10.847468 14.530950 8.518965 9.634324 48 H 7.114955 9.884692 12.409019 6.215302 8.084465 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609534 10.634252 12.619142 0.000000 10 C 3.223550 2.977720 4.496188 10.363224 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558387 2.426513 3.608685 10.387104 1.547112 13 C 4.667685 3.429263 4.403601 11.811607 1.535048 14 C 3.024192 5.381472 7.022434 10.093710 2.551651 15 C 1.297229 4.886511 6.488279 8.869277 2.556516 16 C 5.517531 4.309030 4.669802 12.910734 2.578575 17 C 5.497028 3.725156 4.736833 12.209906 2.547212 18 C 1.376749 5.972373 7.734901 6.866381 4.435156 19 C 6.848783 5.234992 5.222383 14.210224 3.868332 20 C 6.832542 4.752537 5.280442 13.565735 3.843193 21 C 6.033060 2.198800 1.322379 12.217588 3.600858 22 C 2.313937 6.467524 7.934236 7.778901 4.814400 23 C 7.394417 5.396467 5.486753 14.486444 4.333887 24 C 2.451910 6.674424 8.569328 5.396371 5.539183 25 C 6.379869 1.324081 1.352869 11.665250 4.125836 26 C 3.741734 7.859437 9.644503 4.833329 6.831508 27 C 2.825746 6.459701 8.534829 4.836369 5.589061 28 C 4.875513 8.708217 10.559756 3.510786 7.926303 29 C 4.210825 7.463992 9.553113 3.513664 6.879902 30 C 5.069505 8.536792 10.523249 2.592375 7.953556 31 C 6.464841 9.663496 11.654140 1.162900 9.269886 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931740 2.727349 4.165240 9.403434 2.158223 34 H 4.035028 3.302301 3.920739 11.067069 2.193609 35 H 2.790005 5.280797 7.162726 9.304268 2.824952 36 H 4.061026 5.508385 6.979657 11.054961 2.766180 37 H 3.260366 6.386676 7.983230 10.143533 3.501704 38 H 3.771065 1.927693 4.060082 9.676656 1.934087 39 H 5.267569 3.577580 4.978973 11.507545 2.704053 40 H 7.580474 6.066833 5.770925 15.048755 4.731674 41 H 7.575997 5.333839 5.874454 13.979523 4.713006 42 H 6.384540 3.228064 2.150396 12.828783 4.008292 43 H 3.357448 7.326755 8.676281 7.751874 5.834319 44 H 7.085309 2.103133 2.148642 11.821495 4.961085 45 H 4.105509 8.282515 9.911874 5.634794 7.129406 46 H 2.441783 5.708276 7.866296 5.657898 4.799455 47 H 5.843155 9.662290 11.438450 3.490120 8.908818 48 H 4.840440 7.591847 9.740651 3.495447 7.202462 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487820 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430589 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574178 6.191600 4.755696 2.439139 23 C 5.071456 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543374 7.039904 5.328388 3.582639 25 C 5.643583 3.476210 4.234974 6.569862 6.144496 26 C 6.169195 6.689515 8.337945 6.600716 4.730886 27 C 5.212648 5.777982 7.045879 5.373698 4.116127 28 C 7.358903 7.810963 9.438494 7.674807 5.977201 29 C 6.574464 7.043220 8.314340 6.644273 5.501768 30 C 7.539533 7.971571 9.434571 7.699986 6.305959 31 C 8.913910 9.291636 10.732736 9.006057 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465573 4.139318 2.570711 34 H 2.763995 1.090055 2.831465 4.235992 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939887 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621765 5.719646 3.427543 5.384585 7.025902 42 H 5.094100 2.876376 3.923201 6.399905 5.613215 43 H 4.949479 5.453523 7.193321 5.796519 3.499383 44 H 6.491990 4.459096 5.035333 7.285575 6.982858 45 H 6.358060 6.877018 8.610099 6.906336 4.863031 46 H 4.554667 5.167829 6.194165 4.613994 3.703124 47 H 8.300481 8.719285 10.425323 8.649501 6.876042 48 H 7.036412 7.468415 8.560272 6.974945 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749318 4.310697 6.805443 4.513111 4.996269 22 C 6.654343 7.295805 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797607 1.470274 9.262299 9.166514 25 C 4.891067 4.357389 7.234407 5.566050 5.089741 26 C 9.125711 9.157976 2.511752 10.491469 10.523047 27 C 8.103118 7.571865 2.480184 9.406866 8.945050 28 C 10.318575 10.149671 3.780782 11.677296 11.528207 29 C 9.422740 8.738921 3.760231 10.709526 10.101957 30 C 10.458640 9.968725 4.274034 11.783286 11.343954 31 C 11.803156 11.185469 5.703488 13.113488 12.551172 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601884 5.471381 5.750681 34 H 2.892992 4.130120 4.760257 4.172763 5.125796 35 H 4.573131 3.844171 4.086317 5.594150 4.999561 36 H 3.385464 2.992913 5.344236 4.165923 3.840261 37 H 4.555325 4.623509 4.298515 5.515393 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924247 3.399966 1.084112 42 H 3.673529 4.796428 7.078576 4.364081 5.360504 43 H 7.572298 8.335508 2.219037 8.912429 9.585645 44 H 5.780116 4.911282 7.940746 6.351338 5.550898 45 H 9.253187 9.552982 2.745353 10.620591 10.891499 46 H 7.335042 6.607430 2.664309 8.594655 7.969988 47 H 11.252826 11.181904 4.657736 12.619990 12.558918 48 H 9.759418 8.818155 4.628111 10.992005 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786014 2.540563 9.801303 0.000000 25 C 2.087619 7.659420 5.630178 7.912484 0.000000 26 C 8.847618 3.033576 11.104909 1.402816 9.047176 27 C 7.918445 3.774905 9.755224 1.402566 7.686485 28 C 9.873883 4.416549 12.207277 2.425100 9.858118 29 C 9.047754 4.958019 10.988543 2.425083 8.621172 30 C 9.970239 5.223012 12.161125 2.803999 9.669416 31 C 11.190916 6.628980 13.430967 4.233473 10.738273 32 H 4.946819 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818869 6.134439 4.615525 3.868703 34 H 2.649754 4.587630 5.116980 6.016638 4.136122 35 H 6.394347 4.860309 5.746447 4.886340 6.514143 36 H 6.149230 5.780916 4.332973 6.391115 6.576132 37 H 7.005728 4.634504 5.942484 5.357875 7.589636 38 H 3.681413 5.662937 5.141185 5.599649 3.149106 39 H 4.699354 7.278291 3.375277 7.419474 4.306505 40 H 5.019332 8.504634 2.161953 9.976476 6.308735 41 H 5.786037 9.433601 2.144037 9.841825 5.563823 42 H 1.081225 6.933368 5.151054 8.175992 3.147224 43 H 7.604788 1.080540 9.817460 2.949981 8.465621 44 H 3.132855 8.480297 6.223482 8.477132 1.081300 45 H 9.022537 2.738775 11.351466 2.164044 9.449623 46 H 7.295143 4.034304 8.845749 2.145320 6.955634 47 H 10.738635 5.079315 13.199936 3.408909 10.783015 48 H 9.356991 5.899337 11.139331 3.408914 8.699852 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135812 8.077100 7.514725 8.391472 33 H 5.711239 4.899739 6.804188 6.136596 6.993260 34 H 7.054650 6.459490 8.268204 7.765149 8.588249 35 H 6.218223 4.678496 7.157652 5.863363 7.011508 36 H 7.681728 6.358340 8.739056 7.596717 8.708125 37 H 6.509750 5.556602 7.608118 6.806781 7.743840 38 H 6.931563 5.233682 7.778658 6.306025 7.511935 39 H 8.809201 7.014399 9.693007 8.088989 9.378340 40 H 11.146725 10.229909 12.381618 11.560005 12.577643 41 H 11.223117 9.490941 12.155841 10.570243 11.864577 42 H 9.169149 8.471496 10.276745 9.657544 10.504954 43 H 2.928296 4.320990 4.264206 5.322743 5.305432 44 H 9.610196 8.099989 10.308269 8.911074 9.992321 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308630 3.266092 0.000000 34 H 9.947890 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236408 4.734748 0.000000 36 H 9.986894 2.501909 4.709841 4.536120 1.776806 37 H 9.053694 2.480242 4.848698 4.879249 1.774771 38 H 8.676355 4.034271 2.581471 3.457317 3.469740 39 H 10.526382 4.294650 4.527794 4.586462 3.524158 40 H 13.934619 4.494936 6.149071 4.652555 6.469012 41 H 13.009057 5.783253 6.605272 6.127335 5.557050 42 H 11.772427 4.907614 3.594989 2.551402 6.828957 43 H 6.640986 5.149686 4.662027 5.370419 5.916745 44 H 10.962715 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844986 5.921241 7.079233 6.683515 46 H 4.601503 5.562984 4.407016 5.949215 3.821455 47 H 2.673087 8.957344 7.696096 9.110808 8.177088 48 H 2.675442 8.042478 6.624616 8.287337 6.081245 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128245 4.679205 2.436522 0.000000 40 H 4.977238 6.168503 6.063165 4.950504 0.000000 41 H 4.501197 6.270266 4.793162 2.503316 4.298256 42 H 6.415366 7.181846 4.510657 5.360608 4.650397 43 H 6.817139 5.595817 6.657952 8.339777 9.342867 44 H 7.260025 8.336292 3.674931 4.696780 7.128558 45 H 7.993387 6.720356 7.462423 9.316087 11.186730 46 H 5.525616 4.944571 4.318941 5.993792 9.470386 47 H 9.725527 8.521648 8.810704 10.751657 13.286371 48 H 7.841962 7.221275 6.389083 8.062061 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478927 7.598375 0.000000 44 H 5.837698 4.163681 9.288345 0.000000 45 H 11.662566 9.220960 2.269544 10.095502 0.000000 46 H 8.469988 7.912934 4.787385 7.344843 4.295206 47 H 13.207956 11.094195 4.716704 11.239951 2.456075 48 H 10.513075 10.057282 6.343993 8.869037 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381225113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 485. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2497 1010. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000200 -0.000000736 -0.000000672 2 9 0.000000131 -0.000000822 -0.000000276 3 9 -0.000000026 0.000000155 -0.000000184 4 8 -0.000000038 0.000000427 0.000000153 5 7 -0.000000185 -0.000000248 0.000000712 6 7 -0.000000014 0.000000086 -0.000000444 7 7 -0.000000082 0.000000134 0.000001253 8 7 -0.000000131 -0.000000314 0.000001662 9 7 -0.000000131 0.000001032 0.000000167 10 6 -0.000000011 -0.000000013 0.000000016 11 6 0.000000109 -0.000000161 -0.000000561 12 6 -0.000000026 -0.000000444 0.000000363 13 6 -0.000000014 -0.000000008 -0.000000016 14 6 0.000000044 0.000000306 -0.000000861 15 6 0.000000007 -0.000000440 -0.000000433 16 6 0.000000106 -0.000000372 -0.000000176 17 6 -0.000000035 0.000000479 0.000000033 18 6 0.000000162 -0.000000282 -0.000000223 19 6 0.000000002 -0.000000345 -0.000000269 20 6 -0.000000048 0.000000533 -0.000000018 21 6 -0.000000069 -0.000000825 0.000001138 22 6 0.000000091 -0.000000871 -0.000000503 23 6 0.000000066 0.000000116 -0.000000059 24 6 0.000000041 0.000000021 -0.000000296 25 6 -0.000000200 -0.000000237 0.000001284 26 6 0.000000167 -0.000000199 -0.000000324 27 6 0.000000018 0.000000531 -0.000000178 28 6 0.000000014 0.000000091 -0.000000362 29 6 0.000000070 0.000000781 0.000000044 30 6 0.000000001 0.000000549 -0.000000047 31 6 -0.000000196 0.000000773 0.000000117 32 1 0.000000120 -0.000000456 -0.000000664 33 1 -0.000000032 -0.000000447 0.000000425 34 1 0.000000020 -0.000000814 0.000000248 35 1 0.000000065 0.000000620 -0.000000755 36 1 0.000000093 0.000000406 -0.000000911 37 1 0.000000160 0.000000199 -0.000001247 38 1 -0.000000087 0.000000435 0.000000520 39 1 -0.000000093 0.000000778 0.000000127 40 1 0.000000110 -0.000000662 -0.000000304 41 1 -0.000000069 0.000000884 0.000000055 42 1 -0.000000076 -0.000001003 0.000000992 43 1 0.000000139 -0.000001039 -0.000000600 44 1 -0.000000283 0.000000321 0.000001767 45 1 0.000000109 -0.000000614 -0.000000475 46 1 -0.000000082 0.000000685 -0.000000101 47 1 0.000000012 -0.000000142 -0.000000267 48 1 -0.000000132 0.000001150 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001767 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000042 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= 0.00D+00 DEPred=-5.68D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.89263334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.804654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735707 2.573467 2 9 0 -3.567712 -1.080796 1.756225 3 9 0 -7.015166 -1.102660 -1.407327 4 8 0 -0.869541 0.254831 -1.276632 5 7 0 -2.101413 2.039944 0.701046 6 7 0 1.542116 -1.029967 0.243580 7 7 0 -1.792106 2.733222 -0.416303 8 7 0 -3.458185 3.759796 0.705523 9 7 0 8.625534 0.996978 -1.659491 10 6 0 -1.554068 -0.222829 -0.148142 11 6 0 -0.890935 -1.577608 0.259580 12 6 0 -1.412764 0.801645 1.002527 13 6 0 -3.035295 -0.462275 -0.472182 14 6 0 -0.803686 -2.531198 -0.935088 15 6 0 0.471256 -1.400486 0.875068 16 6 0 -3.968249 -0.876543 0.479099 17 6 0 -3.517115 -0.278019 -1.770391 18 6 0 2.642941 -0.980767 1.068931 19 6 0 -5.306170 -1.098201 0.197463 20 6 0 -4.851313 -0.488169 -2.104646 21 6 0 -3.097133 2.664165 1.351990 22 6 0 2.394493 -1.330951 2.373642 23 6 0 -5.726275 -0.895034 -1.109081 24 6 0 3.935803 -0.567073 0.504067 25 6 0 -2.635849 3.752547 -0.368706 26 6 0 5.120713 -0.612746 1.253598 27 6 0 3.993188 -0.111734 -0.821288 28 6 0 6.326440 -0.211362 0.702648 29 6 0 5.194612 0.291326 -1.382618 30 6 0 6.371499 0.245306 -0.622802 31 6 0 7.614124 0.659715 -1.195120 32 1 0 -1.539169 -2.019387 1.023192 33 1 0 -0.350884 1.020553 1.141926 34 1 0 -1.825746 0.413267 1.933562 35 1 0 -0.142109 -2.116933 -1.697043 36 1 0 -1.792072 -2.691362 -1.373480 37 1 0 -0.407292 -3.498350 -0.614834 38 1 0 -1.043315 1.214367 -1.337382 39 1 0 -2.808361 0.031734 -2.530127 40 1 0 -5.993342 -1.417630 0.971690 41 1 0 -5.213283 -0.341975 -3.116033 42 1 0 -3.514933 2.294128 2.278037 43 1 0 3.077213 -1.367801 3.210363 44 1 0 -2.648510 4.514065 -1.136261 45 1 0 5.108020 -0.972616 2.277348 46 1 0 3.076928 -0.078926 -1.400257 47 1 0 7.237945 -0.251539 1.289533 48 1 0 5.229498 0.643872 -2.408091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623872 4.273435 6.295122 0.000000 5 N 5.083533 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329261 8.715380 3.126954 4.786328 7 N 5.943737 4.734911 6.555644 2.780956 1.350842 8 N 7.164156 4.954523 6.384335 4.786940 2.190602 9 N 9.356667 12.831972 15.783015 9.531727 11.033010 10 C 3.868397 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680468 2.958960 6.389106 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915307 4.121489 6.391105 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027809 4.299473 16 C 5.225328 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249367 9.971246 4.400670 5.636393 19 C 6.528649 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965246 3.795995 6.095390 4.204368 1.343442 22 C 1.713746 5.999306 10.143448 5.147148 5.862907 23 C 7.489789 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624602 11.129421 5.190159 6.579006 25 C 7.083940 5.361427 6.620437 4.022212 2.088780 26 C 4.709849 8.715528 12.433829 6.560327 7.713701 27 C 4.973597 8.046730 11.068389 4.897739 6.640135 28 C 6.084225 9.988002 13.536796 7.477769 8.723365 29 C 6.292200 9.408155 12.289121 6.065189 7.786611 30 C 6.770532 10.305641 13.477214 7.270506 8.761481 31 C 8.196127 11.695011 14.736591 8.493713 9.994606 32 H 2.772039 2.352293 6.060888 3.302977 4.110726 33 H 3.292274 3.891146 7.444420 2.589355 2.073134 34 H 3.408387 2.301764 6.355285 3.353323 2.059409 35 H 4.377549 4.973269 6.953532 2.516181 5.183564 36 H 4.786382 3.942318 5.459471 3.088769 5.175385 37 H 3.819863 4.631926 7.073286 3.839013 5.939216 38 H 5.213674 4.605513 6.405974 0.977035 2.440561 39 H 6.462998 4.493011 4.499415 2.319492 3.869518 40 H 6.929774 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754752 5.470591 42 H 5.868735 3.415433 6.113240 4.877755 2.132966 43 H 2.449011 6.808225 11.101779 6.192167 6.687868 44 H 8.019495 6.365051 7.119604 4.617955 3.129902 45 H 4.442810 8.692043 12.671440 7.061773 7.970958 46 H 4.898033 7.424174 10.143887 3.962486 5.976646 47 H 6.786613 10.847474 14.530954 8.518976 9.634356 48 H 7.114953 9.884681 12.409017 6.215290 8.084430 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939612 2.255696 0.000000 9 N 7.609533 10.634251 12.619141 0.000000 10 C 3.223550 2.977719 4.496188 10.363224 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558387 2.426513 3.608685 10.387104 1.547111 13 C 4.667685 3.429263 4.403602 11.811608 1.535048 14 C 3.024192 5.381471 7.022433 10.093710 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517530 4.309030 4.669804 12.910733 2.578574 17 C 5.497029 3.725155 4.736831 12.209908 2.547213 18 C 1.376750 5.972376 7.734903 6.866381 4.435157 19 C 6.848782 5.234993 5.222385 14.210223 3.868332 20 C 6.832543 4.752536 5.280441 13.565737 3.843193 21 C 6.033060 2.198800 1.322379 12.217588 3.600858 22 C 2.313937 6.467527 7.934240 7.778900 4.814402 23 C 7.394417 5.396467 5.486753 14.486445 4.333887 24 C 2.451910 6.674427 8.569331 5.396371 5.539184 25 C 6.379869 1.324081 1.352869 11.665249 4.125835 26 C 3.741733 7.859462 9.644531 4.833329 6.831516 27 C 2.825748 6.459677 8.534803 4.836368 5.589053 28 C 4.875511 8.708238 10.559781 3.510786 7.926309 29 C 4.210826 7.463970 9.553088 3.513664 6.879896 30 C 5.069505 8.536793 10.523249 2.592375 7.953557 31 C 6.464841 9.663496 11.654139 1.162900 9.269886 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931741 2.727349 4.165239 9.403434 2.158223 34 H 4.035029 3.302301 3.920739 11.067069 2.193609 35 H 2.790005 5.280795 7.162725 9.304269 2.824952 36 H 4.061026 5.508384 6.979657 11.054962 2.766180 37 H 3.260366 6.386675 7.983230 10.143532 3.501704 38 H 3.771065 1.927692 4.060082 9.676656 1.934087 39 H 5.267572 3.577578 4.978971 11.507548 2.704054 40 H 7.580472 6.066834 5.770928 15.048754 4.731673 41 H 7.575998 5.333838 5.874452 13.979527 4.713006 42 H 6.384541 3.228064 2.150396 12.828782 4.008292 43 H 3.357448 7.326758 8.676284 7.751872 5.834320 44 H 7.085309 2.103133 2.148642 11.821495 4.961084 45 H 4.105505 8.282556 9.911923 5.634794 7.129418 46 H 2.441787 5.708225 7.866243 5.657898 4.799439 47 H 5.843153 9.662324 11.438490 3.490120 8.908828 48 H 4.840442 7.591807 9.740606 3.495447 7.202451 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900890 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840868 4.487819 17 C 3.564623 3.644590 1.396942 3.624534 4.915841 18 C 3.674173 4.430592 5.906457 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858860 5.824876 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914606 4.574181 6.191601 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190298 6.526999 24 C 4.937444 5.543377 7.039905 5.328387 3.582639 25 C 5.643582 3.476210 4.234973 6.569860 6.144496 26 C 6.169193 6.689534 8.337951 6.600704 4.730885 27 C 5.212650 5.777966 7.045874 5.373709 4.116128 28 C 7.358902 7.810979 9.438499 7.674797 5.977200 29 C 6.574466 7.043206 8.314336 6.644283 5.501769 30 C 7.539533 7.971573 9.434572 7.699985 6.305959 31 C 8.913910 9.291636 10.732737 9.006057 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831464 4.235992 3.112287 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154343 5.089973 3.427464 5.639891 6.465343 41 H 5.621765 5.719645 3.427543 5.384586 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613216 43 H 4.949479 5.453526 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982858 45 H 6.358055 6.877049 8.610108 6.906315 4.863028 46 H 4.554672 5.167795 6.194154 4.614020 3.703127 47 H 8.300479 8.719308 10.425331 8.649486 6.876041 48 H 7.036415 7.468390 8.560264 6.974963 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819230 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310695 6.805446 4.513111 4.996267 22 C 6.654342 7.295806 1.373546 8.005632 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797609 1.470274 9.262299 9.166515 25 C 4.891067 4.357386 7.234410 5.566051 5.089738 26 C 9.125715 9.157981 2.511752 10.491472 10.523051 27 C 8.103112 7.571863 2.480184 9.406862 8.945049 28 C 10.318579 10.149677 3.780782 11.677299 11.528212 29 C 9.422735 8.738919 3.760231 10.709522 10.101957 30 C 10.458639 9.968727 4.274034 11.783286 11.343957 31 C 11.803155 11.185471 5.703488 13.113488 12.551175 32 H 2.739081 3.840409 4.309393 3.964936 4.806069 33 H 4.138073 4.493651 3.601888 5.471380 5.750681 34 H 2.892990 4.130118 4.760261 4.172760 5.125794 35 H 4.573129 3.844171 4.086317 5.594149 4.999561 36 H 3.385463 2.992914 5.344235 4.165923 3.840262 37 H 4.555324 4.623510 4.298513 5.515392 5.570462 38 H 4.028243 2.921369 4.919089 5.086812 4.241245 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673530 4.796427 7.078579 4.364082 5.360503 43 H 7.572297 8.335509 2.219036 8.912428 9.585645 44 H 5.780117 4.911280 7.940750 6.351339 5.550896 45 H 9.253194 9.552990 2.745352 10.620596 10.891505 46 H 7.335031 6.607423 2.664310 8.594647 7.969983 47 H 11.252832 11.181912 4.657736 12.619995 12.558925 48 H 9.759410 8.818151 4.628111 10.991999 10.148711 21 22 23 24 25 21 C 0.000000 22 C 6.867509 0.000000 23 C 5.063314 8.846822 0.000000 24 C 7.786017 2.540563 9.801304 0.000000 25 C 2.087619 7.659424 5.630177 7.912488 0.000000 26 C 8.847644 3.033578 11.104912 1.402816 9.047204 27 C 7.918422 3.774904 9.755222 1.402566 7.686458 28 C 9.873906 4.416549 12.207281 2.425100 9.858144 29 C 9.047733 4.958017 10.988541 2.425083 8.621148 30 C 9.970240 5.223011 12.161126 2.803999 9.669417 31 C 11.190916 6.628979 13.430968 4.233473 10.738274 32 H 4.946820 4.215609 4.831420 5.688060 6.037824 33 H 3.207408 3.818873 6.134438 4.615529 3.868703 34 H 2.649753 4.587634 5.116977 6.016641 4.136121 35 H 6.394346 4.860308 5.746447 4.886339 6.514140 36 H 6.149231 5.780915 4.332973 6.391114 6.576131 37 H 7.005728 4.634502 5.942484 5.357873 7.589635 38 H 3.681413 5.662938 5.141187 5.599650 3.149104 39 H 4.699353 7.278293 3.375277 7.419478 4.306502 40 H 5.019334 8.504632 2.161953 9.976474 6.308736 41 H 5.786035 9.433603 2.144037 9.841827 5.563819 42 H 1.081225 6.933372 5.151053 8.175996 3.147224 43 H 7.604792 1.080540 9.817460 2.949980 8.465624 44 H 3.132856 8.480302 6.223482 8.477135 1.081300 45 H 9.022583 2.738778 11.351470 2.164044 9.449671 46 H 7.295096 4.034302 8.845744 2.145321 6.955581 47 H 10.738671 5.079316 13.199940 3.408909 10.783055 48 H 9.356953 5.899335 11.139328 3.408914 8.699807 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810708 6.135815 8.077097 7.514726 8.391472 33 H 5.711261 4.899719 6.804207 6.136580 6.993262 34 H 7.054668 6.459476 8.268219 7.765137 8.588251 35 H 6.218211 4.678509 7.157642 5.863375 7.011509 36 H 7.681717 6.358351 8.739047 7.596727 8.708125 37 H 6.509730 5.556619 7.608101 6.806796 7.743839 38 H 6.931577 5.233666 7.778670 6.306012 7.511936 39 H 8.809208 7.014398 9.693014 8.088989 9.378344 40 H 11.146727 10.229904 12.381619 11.560000 12.577642 41 H 11.223121 9.490941 12.155845 10.570244 11.864581 42 H 9.169175 8.471474 10.276767 9.657524 10.504955 43 H 2.928298 4.320987 4.264207 5.322739 5.305431 44 H 9.610226 8.099962 10.308296 8.911048 9.992323 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308630 3.266092 0.000000 34 H 9.947891 2.613179 1.780647 0.000000 35 H 8.253536 3.059570 4.236408 4.734748 0.000000 36 H 9.986894 2.501908 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848698 4.879250 1.774771 38 H 8.676355 4.034271 2.581471 3.457316 3.469739 39 H 10.526386 4.294650 4.527795 4.586461 3.524159 40 H 13.934618 4.494933 6.149069 4.652552 6.469010 41 H 13.009060 5.783252 6.605272 6.127333 5.557051 42 H 11.772426 4.907616 3.594989 2.551402 6.828957 43 H 6.640984 5.149686 4.662030 5.370422 5.916745 44 H 10.962716 6.969927 4.761706 5.188189 7.111024 45 H 4.582913 6.844981 5.921279 7.079264 6.683495 46 H 4.601502 5.562988 4.406976 5.949186 3.821485 47 H 2.673087 8.957340 7.696124 9.110831 8.177073 48 H 2.675442 8.042481 6.624588 8.287316 6.081266 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679206 2.436524 0.000000 40 H 4.977237 6.168501 6.063166 4.950504 0.000000 41 H 4.501198 6.270267 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510657 5.360607 4.650398 43 H 6.817139 5.595815 6.657953 8.339779 9.342865 44 H 7.260023 8.336291 3.674930 4.696777 7.128560 45 H 7.993367 6.720321 7.462446 9.316095 11.186735 46 H 5.525640 4.944607 4.318907 5.993786 9.470378 47 H 9.725512 8.521622 8.810723 10.751665 13.286375 48 H 7.841980 7.221300 6.389059 8.062058 11.900624 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478928 7.598378 0.000000 44 H 5.837695 4.163681 9.288348 0.000000 45 H 11.662571 9.221005 2.269552 10.095552 0.000000 46 H 8.469986 7.912891 4.787381 7.344788 4.295206 47 H 13.207962 11.094230 4.716706 11.239994 2.456076 48 H 10.513075 10.057246 6.343988 8.868989 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382526981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2960. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2255 2201. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2960. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1625 725. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000122 -0.000001113 -0.000000571 2 9 0.000000072 -0.000000844 -0.000000223 3 9 0.000000070 0.000000174 -0.000000149 4 8 -0.000000069 0.000000416 0.000000170 5 7 0.000000055 -0.000000493 0.000000973 6 7 0.000000095 -0.000000131 -0.000000342 7 7 -0.000000249 -0.000000009 0.000000947 8 7 -0.000000214 -0.000000565 0.000001372 9 7 -0.000000047 0.000001056 0.000000131 10 6 0.000000019 -0.000000033 -0.000000039 11 6 0.000000062 -0.000000133 -0.000000473 12 6 -0.000000005 -0.000000450 0.000000394 13 6 0.000000042 0.000000043 -0.000000060 14 6 0.000000148 0.000000300 -0.000000881 15 6 0.000000187 -0.000000147 -0.000000565 16 6 -0.000000012 -0.000000383 -0.000000196 17 6 -0.000000064 0.000000462 0.000000020 18 6 0.000000001 -0.000000253 -0.000000576 19 6 0.000000107 -0.000000342 -0.000000168 20 6 -0.000000021 0.000000523 0.000000013 21 6 -0.000000160 -0.000000474 0.000001074 22 6 0.000000151 -0.000000637 -0.000000544 23 6 -0.000000076 0.000000111 -0.000000198 24 6 0.000000025 -0.000000008 -0.000000283 25 6 -0.000000198 0.000000244 0.000001704 26 6 -0.000000017 -0.000000223 -0.000000335 27 6 -0.000000056 0.000000479 -0.000000093 28 6 0.000000058 0.000000037 -0.000000146 29 6 -0.000000149 0.000000753 -0.000000031 30 6 -0.000000012 0.000000557 -0.000000086 31 6 -0.000000069 0.000000823 0.000000061 32 1 0.000000129 -0.000000460 -0.000000666 33 1 -0.000000016 -0.000000443 0.000000415 34 1 0.000000043 -0.000000796 0.000000232 35 1 0.000000041 0.000000607 -0.000000725 36 1 0.000000088 0.000000416 -0.000000898 37 1 0.000000147 0.000000204 -0.000001237 38 1 -0.000000133 0.000000428 0.000000508 39 1 -0.000000064 0.000000799 0.000000129 40 1 0.000000079 -0.000000663 -0.000000324 41 1 -0.000000084 0.000000880 0.000000067 42 1 -0.000000026 -0.000001043 0.000000978 43 1 0.000000179 -0.000001027 -0.000000506 44 1 -0.000000244 0.000000237 0.000001791 45 1 0.000000104 -0.000000562 -0.000000461 46 1 -0.000000003 0.000000646 -0.000000052 47 1 0.000000058 -0.000000098 -0.000000262 48 1 -0.000000093 0.000001136 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001791 RMS 0.000000496 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 0.000000040 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= 6.82D-12 DEPred=-8.80D-12 R=-7.75D-01 Trust test=-7.75D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.65883519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00892 D85 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13419 0.00000 0.00000 -0.00000 -0.00000 -3.13419 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D89 -3.03673 -0.00000 0.00000 -0.00003 -0.00003 -3.03677 D90 0.10568 -0.00000 0.00000 -0.00003 -0.00003 0.10565 D91 0.11074 -0.00000 0.00000 -0.00003 -0.00003 0.11070 D92 -3.03003 -0.00000 0.00000 -0.00003 -0.00003 -3.03007 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D95 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00000 -0.00000 0.01445 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12796 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00423 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13070 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.154475D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735719 2.573462 2 9 0 -3.567716 -1.080797 1.756223 3 9 0 -7.015166 -1.102652 -1.407333 4 8 0 -0.869541 0.254833 -1.276630 5 7 0 -2.101411 2.039942 0.701055 6 7 0 1.542116 -1.029970 0.243577 7 7 0 -1.792104 2.733223 -0.416293 8 7 0 -3.458183 3.759793 0.705536 9 7 0 8.625533 0.996979 -1.659493 10 6 0 -1.554068 -0.222830 -0.148142 11 6 0 -0.890935 -1.577610 0.259577 12 6 0 -1.412762 0.801642 1.002530 13 6 0 -3.035295 -0.462273 -0.472182 14 6 0 -0.803687 -2.531198 -0.935093 15 6 0 0.471256 -1.400491 0.875064 16 6 0 -3.968251 -0.876542 0.479097 17 6 0 -3.517114 -0.278014 -1.770391 18 6 0 2.642940 -0.980770 1.068928 19 6 0 -5.306172 -1.098197 0.197459 20 6 0 -4.851311 -0.488162 -2.104648 21 6 0 -3.097130 2.664161 1.352000 22 6 0 2.394493 -1.330957 2.373639 23 6 0 -5.726275 -0.895027 -1.109085 24 6 0 3.935802 -0.567074 0.504065 25 6 0 -2.635846 3.752549 -0.368691 26 6 0 5.120706 -0.612710 1.253608 27 6 0 3.993193 -0.111769 -0.821302 28 6 0 6.326433 -0.211326 0.702658 29 6 0 5.194617 0.291292 -1.382631 30 6 0 6.371498 0.245306 -0.622805 31 6 0 7.614123 0.659716 -1.195122 32 1 0 -1.539169 -2.019391 1.023188 33 1 0 -0.350882 1.020548 1.141929 34 1 0 -1.825744 0.413260 1.933565 35 1 0 -0.142110 -2.116932 -1.697047 36 1 0 -1.792074 -2.691359 -1.373486 37 1 0 -0.407296 -3.498351 -0.614841 38 1 0 -1.043315 1.214369 -1.337378 39 1 0 -2.808358 0.031739 -2.530126 40 1 0 -5.993345 -1.417627 0.971685 41 1 0 -5.213280 -0.341966 -3.116036 42 1 0 -3.514931 2.294120 2.278045 43 1 0 3.077213 -1.367812 3.210359 44 1 0 -2.648506 4.514070 -1.136244 45 1 0 5.108009 -0.972550 2.277369 46 1 0 3.076937 -0.078987 -1.400278 47 1 0 7.237933 -0.251475 1.289552 48 1 0 5.229507 0.643811 -2.408114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623873 4.273436 6.295121 0.000000 5 N 5.083534 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329264 8.715380 3.126953 4.786327 7 N 5.943739 4.734910 6.555644 2.780957 1.350842 8 N 7.164158 4.954519 6.384334 4.786940 2.190603 9 N 9.356668 12.831975 15.783013 9.531726 11.033009 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840160 12 C 3.680470 2.958961 6.389108 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121492 6.391105 2.807660 5.025572 15 C 1.752094 4.146316 7.832277 3.027809 4.299473 16 C 5.225331 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249370 9.971245 4.400668 5.636390 19 C 6.528653 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671748 21 C 5.965248 3.795992 6.095391 4.204368 1.343442 22 C 1.713746 5.999309 10.143448 5.147146 5.862904 23 C 7.489791 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624604 11.129420 5.190157 6.579002 25 C 7.083941 5.361425 6.620438 4.022214 2.088780 26 C 4.709848 8.715526 12.433826 6.560320 7.713679 27 C 4.973598 8.046738 11.068390 4.897745 6.640152 28 C 6.084224 9.988000 13.536793 7.477762 8.723345 29 C 6.292200 9.408161 12.289120 6.065194 7.786625 30 C 6.770533 10.305644 13.477212 7.270504 8.761478 31 C 8.196128 11.695013 14.736589 8.493711 9.994603 32 H 2.772038 2.352296 6.060889 3.302977 4.110726 33 H 3.292276 3.891148 7.444421 2.589354 2.073134 34 H 3.408388 2.301766 6.355289 3.353323 2.059409 35 H 4.377547 4.973271 6.953531 2.516183 5.183565 36 H 4.786381 3.942320 5.459471 3.088769 5.175385 37 H 3.819861 4.631929 7.073285 3.839014 5.939216 38 H 5.213675 4.605513 6.405972 0.977034 2.440562 39 H 6.462998 4.493011 4.499415 2.319490 3.869519 40 H 6.929779 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868736 3.415428 6.113241 4.877755 2.132966 43 H 2.449010 6.808228 11.101780 6.192166 6.687865 44 H 8.019496 6.365049 7.119604 4.617957 3.129902 45 H 4.442809 8.692037 12.671437 7.061762 7.970922 46 H 4.898034 7.424186 10.143889 3.962501 5.976683 47 H 6.786612 10.847470 14.530950 8.518966 9.634327 48 H 7.114954 9.884690 12.409017 6.215300 8.084458 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939612 2.255696 0.000000 9 N 7.609534 10.634249 12.619140 0.000000 10 C 3.223549 2.977720 4.496188 10.363223 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558386 2.426513 3.608685 10.387103 1.547112 13 C 4.667685 3.429263 4.403601 11.811606 1.535048 14 C 3.024192 5.381473 7.022434 10.093710 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517531 4.309030 4.669801 12.910733 2.578575 17 C 5.497027 3.725157 4.736832 12.209905 2.547212 18 C 1.376749 5.972373 7.734901 6.866381 4.435156 19 C 6.848783 5.234993 5.222383 14.210223 3.868332 20 C 6.832541 4.752537 5.280442 13.565734 3.843193 21 C 6.033059 2.198800 1.322379 12.217587 3.600858 22 C 2.313937 6.467525 7.934237 7.778901 4.814401 23 C 7.394417 5.396468 5.486752 14.486443 4.333887 24 C 2.451910 6.674423 8.569328 5.396371 5.539183 25 C 6.379869 1.324081 1.352869 11.665247 4.125836 26 C 3.741734 7.859439 9.644506 4.833329 6.831508 27 C 2.825746 6.459696 8.534824 4.836368 5.589059 28 C 4.875513 8.708218 10.559758 3.510786 7.926303 29 C 4.210825 7.463988 9.553108 3.513664 6.879900 30 C 5.069505 8.536790 10.523247 2.592375 7.953556 31 C 6.464841 9.663494 11.654138 1.162900 9.269885 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931740 2.727349 4.165240 9.403432 2.158223 34 H 4.035028 3.302301 3.920739 11.067067 2.193609 35 H 2.790005 5.280797 7.162726 9.304269 2.824952 36 H 4.061026 5.508385 6.979657 11.054962 2.766180 37 H 3.260367 6.386676 7.983230 10.143534 3.501704 38 H 3.771065 1.927693 4.060082 9.676655 1.934087 39 H 5.267569 3.577580 4.978973 11.507544 2.704053 40 H 7.580474 6.066833 5.770925 15.048755 4.731674 41 H 7.575996 5.333839 5.874454 13.979522 4.713006 42 H 6.384540 3.228064 2.150396 12.828782 4.008291 43 H 3.357448 7.326756 8.676282 7.751874 5.834319 44 H 7.085308 2.103133 2.148642 11.821493 4.961085 45 H 4.105508 8.282519 9.911880 5.634794 7.129407 46 H 2.441783 5.708267 7.866287 5.657898 4.799452 47 H 5.843154 9.662293 11.438454 3.490120 8.908819 48 H 4.840440 7.591839 9.740643 3.495447 7.202460 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430589 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620228 6.122289 5.429755 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071456 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543374 7.039904 5.328388 3.582639 25 C 5.643583 3.476210 4.234974 6.569862 6.144496 26 C 6.169194 6.689517 8.337946 6.600715 4.730885 27 C 5.212648 5.777979 7.045878 5.373700 4.116127 28 C 7.358903 7.810965 9.438494 7.674806 5.977201 29 C 6.574464 7.043217 8.314339 6.644275 5.501768 30 C 7.539533 7.971570 9.434571 7.699986 6.305959 31 C 8.913910 9.291635 10.732735 9.006058 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465573 4.139318 2.570711 34 H 2.763995 1.090055 2.831466 4.235992 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621765 5.719647 3.427543 5.384585 7.025902 42 H 5.094100 2.876376 3.923201 6.399905 5.613215 43 H 4.949479 5.453524 7.193322 5.796519 3.499383 44 H 6.491990 4.459096 5.035333 7.285576 6.982858 45 H 6.358059 6.877022 8.610100 6.906333 4.863031 46 H 4.554668 5.167823 6.194163 4.613998 3.703124 47 H 8.300481 8.719287 10.425323 8.649499 6.876042 48 H 7.036412 7.468410 8.560270 6.974948 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749317 4.310697 6.805443 4.513110 4.996268 22 C 6.654344 7.295805 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797606 1.470274 9.262299 9.166513 25 C 4.891066 4.357389 7.234407 5.566050 5.089741 26 C 9.125711 9.157976 2.511752 10.491469 10.523047 27 C 8.103117 7.571864 2.480184 9.406865 8.945049 28 C 10.318576 10.149671 3.780782 11.677297 11.528207 29 C 9.422739 8.738919 3.760231 10.709525 10.101956 30 C 10.458639 9.968724 4.274034 11.783285 11.343953 31 C 11.803155 11.185468 5.703488 13.113488 12.551171 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601884 5.471381 5.750681 34 H 2.892993 4.130120 4.760258 4.172763 5.125796 35 H 4.573131 3.844171 4.086317 5.594150 4.999560 36 H 3.385464 2.992913 5.344236 4.165923 3.840261 37 H 4.555325 4.623509 4.298515 5.515393 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924247 3.399966 1.084112 42 H 3.673528 4.796427 7.078576 4.364081 5.360504 43 H 7.572299 8.335508 2.219037 8.912430 9.585645 44 H 5.780116 4.911282 7.940746 6.351338 5.550899 45 H 9.253188 9.552983 2.745352 10.620592 10.891499 46 H 7.335040 6.607428 2.664309 8.594654 7.969986 47 H 11.252826 11.181905 4.657736 12.619991 12.558918 48 H 9.759416 8.818154 4.628111 10.992003 10.148712 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063315 8.846823 0.000000 24 C 7.786013 2.540563 9.801303 0.000000 25 C 2.087619 7.659420 5.630178 7.912484 0.000000 26 C 8.847621 3.033576 11.104909 1.402816 9.047178 27 C 7.918441 3.774905 9.755223 1.402566 7.686480 28 C 9.873885 4.416549 12.207277 2.425100 9.858120 29 C 9.047750 4.958019 10.988542 2.425083 8.621167 30 C 9.970238 5.223012 12.161124 2.803999 9.669414 31 C 11.190915 6.628980 13.430966 4.233473 10.738271 32 H 4.946818 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818870 6.134439 4.615525 3.868703 34 H 2.649754 4.587631 5.116980 6.016638 4.136122 35 H 6.394347 4.860308 5.746447 4.886340 6.514143 36 H 6.149230 5.780915 4.332972 6.391115 6.576132 37 H 7.005728 4.634504 5.942484 5.357876 7.589636 38 H 3.681413 5.662937 5.141185 5.599648 3.149106 39 H 4.699354 7.278291 3.375277 7.419474 4.306505 40 H 5.019332 8.504635 2.161953 9.976476 6.308735 41 H 5.786037 9.433601 2.144037 9.841824 5.563823 42 H 1.081225 6.933369 5.151054 8.175992 3.147224 43 H 7.604790 1.080540 9.817461 2.949981 8.465622 44 H 3.132855 8.480298 6.223482 8.477131 1.081300 45 H 9.022543 2.738776 11.351466 2.164044 9.449629 46 H 7.295135 4.034304 8.845748 2.145320 6.955626 47 H 10.738639 5.079315 13.199936 3.408909 10.783019 48 H 9.356985 5.899336 11.139329 3.408914 8.699844 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810711 6.135813 8.077099 7.514725 8.391472 33 H 5.711241 4.899735 6.804190 6.136593 6.993259 34 H 7.054652 6.459487 8.268205 7.765146 8.588248 35 H 6.218221 4.678498 7.157651 5.863365 7.011509 36 H 7.681727 6.358342 8.739056 7.596719 8.708125 37 H 6.509748 5.556606 7.608116 6.806784 7.743841 38 H 6.931564 5.233679 7.778659 6.306022 7.511934 39 H 8.809201 7.014398 9.693007 8.088988 9.378339 40 H 11.146726 10.229908 12.381618 11.560004 12.577643 41 H 11.223116 9.490940 12.155840 10.570242 11.864576 42 H 9.169152 8.471492 10.276747 9.657540 10.504953 43 H 2.928296 4.320990 4.264206 5.322742 5.305432 44 H 9.610199 8.099984 10.308271 8.911069 9.992319 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308628 3.266092 0.000000 34 H 9.947889 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236408 4.734748 0.000000 36 H 9.986894 2.501909 4.709841 4.536120 1.776806 37 H 9.053695 2.480242 4.848698 4.879249 1.774771 38 H 8.676354 4.034271 2.581471 3.457317 3.469740 39 H 10.526381 4.294650 4.527794 4.586462 3.524158 40 H 13.934618 4.494936 6.149071 4.652555 6.469012 41 H 13.009056 5.783253 6.605272 6.127335 5.557049 42 H 11.772425 4.907614 3.594990 2.551402 6.828957 43 H 6.640985 5.149686 4.662028 5.370420 5.916744 44 H 10.962713 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844985 5.921246 7.079237 6.683512 46 H 4.601503 5.562984 4.407010 5.949210 3.821460 47 H 2.673087 8.957343 7.696099 9.110810 8.177086 48 H 2.675442 8.042478 6.624611 8.287333 6.081249 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128244 4.679205 2.436522 0.000000 40 H 4.977237 6.168503 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793162 2.503316 4.298256 42 H 6.415365 7.181845 4.510657 5.360608 4.650396 43 H 6.817139 5.595816 6.657952 8.339777 9.342868 44 H 7.260025 8.336293 3.674931 4.696781 7.128558 45 H 7.993384 6.720352 7.462426 9.316087 11.186732 46 H 5.525620 4.944576 4.318936 5.993790 9.470385 47 H 9.725525 8.521645 8.810706 10.751657 13.286372 48 H 7.841965 7.221279 6.389078 8.062059 11.900629 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478927 7.598376 0.000000 44 H 5.837698 4.163681 9.288345 0.000000 45 H 11.662566 9.220966 2.269545 10.095508 0.000000 46 H 8.469987 7.912927 4.787384 7.344834 4.295206 47 H 13.207956 11.094199 4.716704 11.239955 2.456076 48 H 10.513073 10.057276 6.343992 8.869028 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381490195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3314 2886. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000192 -0.000000719 -0.000000659 2 9 0.000000132 -0.000000820 -0.000000282 3 9 -0.000000041 0.000000153 -0.000000188 4 8 -0.000000032 0.000000431 0.000000149 5 7 -0.000000199 -0.000000247 0.000000709 6 7 0.000000007 0.000000108 -0.000000415 7 7 -0.000000070 0.000000136 0.000001275 8 7 -0.000000127 -0.000000289 0.000001682 9 7 -0.000000180 0.000001017 0.000000189 10 6 -0.000000021 -0.000000018 0.000000026 11 6 0.000000097 -0.000000157 -0.000000568 12 6 -0.000000029 -0.000000444 0.000000363 13 6 -0.000000024 -0.000000011 -0.000000017 14 6 0.000000043 0.000000306 -0.000000862 15 6 0.000000014 -0.000000460 -0.000000452 16 6 0.000000120 -0.000000370 -0.000000177 17 6 -0.000000026 0.000000478 0.000000044 18 6 0.000000164 -0.000000283 -0.000000238 19 6 -0.000000001 -0.000000346 -0.000000267 20 6 -0.000000049 0.000000535 -0.000000023 21 6 -0.000000051 -0.000000851 0.000001134 22 6 0.000000111 -0.000000876 -0.000000520 23 6 0.000000078 0.000000120 -0.000000054 24 6 0.000000038 0.000000017 -0.000000278 25 6 -0.000000212 -0.000000259 0.000001256 26 6 0.000000080 -0.000000211 -0.000000334 27 6 -0.000000027 0.000000499 -0.000000107 28 6 -0.000000018 0.000000018 -0.000000160 29 6 -0.000000113 0.000000780 -0.000000056 30 6 -0.000000112 0.000000515 0.000000002 31 6 0.000000171 0.000000895 -0.000000053 32 1 0.000000119 -0.000000455 -0.000000661 33 1 -0.000000031 -0.000000446 0.000000427 34 1 0.000000020 -0.000000817 0.000000250 35 1 0.000000066 0.000000620 -0.000000757 36 1 0.000000094 0.000000406 -0.000000910 37 1 0.000000161 0.000000198 -0.000001246 38 1 -0.000000080 0.000000437 0.000000516 39 1 -0.000000096 0.000000775 0.000000127 40 1 0.000000110 -0.000000662 -0.000000302 41 1 -0.000000071 0.000000885 0.000000052 42 1 -0.000000079 -0.000001000 0.000000992 43 1 0.000000130 -0.000001040 -0.000000608 44 1 -0.000000285 0.000000330 0.000001762 45 1 0.000000125 -0.000000610 -0.000000487 46 1 -0.000000069 0.000000693 -0.000000111 47 1 0.000000073 -0.000000135 -0.000000262 48 1 -0.000000101 0.000001175 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001762 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000044 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -1.41D-11 DEPred=-7.15D-12 R= 1.97D+00 Trust test= 1.97D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.35452354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13223 D5 -2.78680 -0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D10 -0.99325 0.00000 0.00000 0.00000 0.00000 -0.99324 D11 1.09056 -0.00000 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-0.00000 -0.00000 -0.00337 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.024269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735708 2.573467 2 9 0 -3.567712 -1.080793 1.756226 3 9 0 -7.015167 -1.102660 -1.407325 4 8 0 -0.869541 0.254828 -1.276634 5 7 0 -2.101412 2.039944 0.701044 6 7 0 1.542115 -1.029967 0.243581 7 7 0 -1.792105 2.733221 -0.416307 8 7 0 -3.458182 3.759797 0.705519 9 7 0 8.625533 0.996984 -1.659489 10 6 0 -1.554068 -0.222830 -0.148143 11 6 0 -0.890935 -1.577608 0.259581 12 6 0 -1.412763 0.801646 1.002525 13 6 0 -3.035296 -0.462276 -0.472182 14 6 0 -0.803686 -2.531200 -0.935086 15 6 0 0.471256 -1.400487 0.875069 16 6 0 -3.968249 -0.876542 0.479100 17 6 0 -3.517116 -0.278021 -1.770391 18 6 0 2.642940 -0.980768 1.068931 19 6 0 -5.306171 -1.098200 0.197465 20 6 0 -4.851313 -0.488171 -2.104645 21 6 0 -3.097130 2.664167 1.351987 22 6 0 2.394493 -1.330952 2.373643 23 6 0 -5.726275 -0.895034 -1.109079 24 6 0 3.935802 -0.567073 0.504067 25 6 0 -2.635847 3.752547 -0.368710 26 6 0 5.120714 -0.612754 1.253595 27 6 0 3.993186 -0.111725 -0.821285 28 6 0 6.326441 -0.211369 0.702646 29 6 0 5.194609 0.291337 -1.382614 30 6 0 6.371498 0.245309 -0.622801 31 6 0 7.614123 0.659720 -1.195118 32 1 0 -1.539169 -2.019387 1.023193 33 1 0 -0.350883 1.020553 1.141923 34 1 0 -1.825745 0.413268 1.933561 35 1 0 -0.142109 -2.116936 -1.697042 36 1 0 -1.792073 -2.691364 -1.373479 37 1 0 -0.407294 -3.498352 -0.614831 38 1 0 -1.043315 1.214364 -1.337384 39 1 0 -2.808361 0.031730 -2.530128 40 1 0 -5.993342 -1.417628 0.971693 41 1 0 -5.213283 -0.341978 -3.116033 42 1 0 -3.514930 2.294131 2.278035 43 1 0 3.077213 -1.367803 3.210364 44 1 0 -2.648508 4.514064 -1.136266 45 1 0 5.108023 -0.972633 2.277343 46 1 0 3.076924 -0.078911 -1.400251 47 1 0 7.237947 -0.251553 1.289529 48 1 0 5.229494 0.643890 -2.408085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623873 4.273435 6.295123 0.000000 5 N 5.083535 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329260 8.715380 3.126954 4.786326 7 N 5.943739 4.734911 6.555644 2.780956 1.350842 8 N 7.164157 4.954523 6.384336 4.786940 2.190602 9 N 9.356667 12.831971 15.783016 9.531726 11.033006 10 C 3.868398 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680470 2.958960 6.389106 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121490 6.391105 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027809 4.299473 16 C 5.225328 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249366 9.971245 4.400670 5.636392 19 C 6.528649 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965248 3.795995 6.095391 4.204368 1.343442 22 C 1.713746 5.999306 10.143448 5.147149 5.862908 23 C 7.489789 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624601 11.129420 5.190159 6.579004 25 C 7.083941 5.361427 6.620438 4.022212 2.088780 26 C 4.709848 8.715528 12.433829 6.560329 7.713703 27 C 4.973596 8.046728 11.068388 4.897736 6.640127 28 C 6.084225 9.988002 13.536797 7.477770 8.723365 29 C 6.292199 9.408152 12.289120 6.065186 7.786602 30 C 6.770532 10.305640 13.477214 7.270505 8.761477 31 C 8.196128 11.695009 14.736592 8.493712 9.994602 32 H 2.772038 2.352293 6.060887 3.302977 4.110726 33 H 3.292276 3.891146 7.444420 2.589355 2.073134 34 H 3.408388 2.301763 6.355285 3.353323 2.059409 35 H 4.377548 4.973269 6.953532 2.516181 5.183564 36 H 4.786382 3.942319 5.459472 3.088769 5.175385 37 H 3.819861 4.631927 7.073286 3.839013 5.939216 38 H 5.213675 4.605513 6.405974 0.977035 2.440561 39 H 6.462999 4.493011 4.499416 2.319492 3.869518 40 H 6.929774 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754752 5.470592 42 H 5.868736 3.415433 6.113242 4.877756 2.132966 43 H 2.449011 6.808225 11.101778 6.192168 6.687868 44 H 8.019496 6.365051 7.119604 4.617955 3.129902 45 H 4.442810 8.692044 12.671440 7.061776 7.970965 46 H 4.898032 7.424170 10.143885 3.962481 5.976633 47 H 6.786613 10.847475 14.530955 8.518977 9.634360 48 H 7.114953 9.884677 12.409016 6.215286 8.084419 6 7 8 9 10 6 N 0.000000 7 N 5.070903 0.000000 8 N 6.939611 2.255696 0.000000 9 N 7.609534 10.634247 12.619135 0.000000 10 C 3.223549 2.977719 4.496188 10.363223 0.000000 11 C 2.493973 4.455578 5.939488 10.043631 1.562500 12 C 3.558386 2.426513 3.608685 10.387101 1.547111 13 C 4.667685 3.429263 4.403602 11.811607 1.535048 14 C 3.024193 5.381471 7.022434 10.093712 2.551651 15 C 1.297229 4.886511 6.488278 8.869278 2.556515 16 C 5.517529 4.309030 4.669805 12.910732 2.578574 17 C 5.497029 3.725156 4.736832 12.209908 2.547213 18 C 1.376750 5.972375 7.734902 6.866381 4.435157 19 C 6.848781 5.234993 5.222386 14.210223 3.868332 20 C 6.832543 4.752536 5.280442 13.565737 3.843193 21 C 6.033058 2.198800 1.322379 12.217582 3.600859 22 C 2.313937 6.467528 7.934240 7.778900 4.814402 23 C 7.394417 5.396467 5.486754 14.486445 4.333887 24 C 2.451910 6.674425 8.569328 5.396371 5.539184 25 C 6.379867 1.324081 1.352869 11.665244 4.125835 26 C 3.741732 7.859464 9.644534 4.833329 6.831516 27 C 2.825748 6.459668 8.534793 4.836369 5.589051 28 C 4.875511 8.708240 10.559782 3.510786 7.926310 29 C 4.210827 7.463962 9.553078 3.513664 6.879893 30 C 5.069505 8.536789 10.523244 2.592375 7.953556 31 C 6.464841 9.663492 11.654134 1.162900 9.269885 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931739 2.727349 4.165239 9.403430 2.158223 34 H 4.035027 3.302301 3.920739 11.067066 2.193609 35 H 2.790006 5.280794 7.162725 9.304271 2.824952 36 H 4.061026 5.508384 6.979658 11.054964 2.766180 37 H 3.260367 6.386675 7.983231 10.143535 3.501704 38 H 3.771064 1.927692 4.060082 9.676654 1.934087 39 H 5.267571 3.577578 4.978972 11.507548 2.704054 40 H 7.580472 6.066834 5.770929 15.048753 4.731673 41 H 7.575998 5.333838 5.874453 13.979527 4.713006 42 H 6.384539 3.228064 2.150396 12.828777 4.008293 43 H 3.357448 7.326759 8.676285 7.751872 5.834320 44 H 7.085307 2.103133 2.148642 11.821490 4.961084 45 H 4.105505 8.282563 9.911931 5.634794 7.129420 46 H 2.441788 5.708211 7.866229 5.657898 4.799435 47 H 5.843152 9.662328 11.438495 3.490121 8.908830 48 H 4.840443 7.591794 9.740591 3.495447 7.202448 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163786 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914606 4.574182 6.191601 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190298 6.526999 24 C 4.937444 5.543375 7.039904 5.328387 3.582639 25 C 5.643582 3.476210 4.234973 6.569860 6.144496 26 C 6.169192 6.689535 8.337952 6.600703 4.730884 27 C 5.212650 5.777959 7.045872 5.373713 4.116129 28 C 7.358902 7.810979 9.438500 7.674796 5.977200 29 C 6.574466 7.043200 8.314334 6.644287 5.501769 30 C 7.539533 7.971570 9.434571 7.699987 6.305959 31 C 8.913910 9.291633 10.732736 9.006059 7.716909 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163327 4.173768 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154343 5.089973 3.427464 5.639891 6.465343 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094102 2.876377 3.923203 6.399907 5.613216 43 H 4.949479 5.453526 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285573 6.982858 45 H 6.358054 6.877054 8.610109 6.906311 4.863028 46 H 4.554672 5.167785 6.194151 4.614026 3.703127 47 H 8.300478 8.719311 10.425332 8.649484 6.876041 48 H 7.036416 7.468382 8.560261 6.974969 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819230 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749320 4.310696 6.805445 4.513112 4.996268 22 C 6.654342 7.295807 1.373546 8.005632 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797608 1.470274 9.262298 9.166515 25 C 4.891067 4.357387 7.234409 5.566051 5.089739 26 C 9.125715 9.157982 2.511751 10.491472 10.523052 27 C 8.103110 7.571861 2.480184 9.406860 8.945048 28 C 10.318579 10.149677 3.780782 11.677299 11.528212 29 C 9.422733 8.738918 3.760231 10.709521 10.101956 30 C 10.458638 9.968727 4.274034 11.783285 11.343957 31 C 11.803154 11.185471 5.703488 13.113487 12.551175 32 H 2.739081 3.840408 4.309393 3.964935 4.806068 33 H 4.138073 4.493651 3.601887 5.471380 5.750681 34 H 2.892990 4.130118 4.760259 4.172760 5.125794 35 H 4.573130 3.844172 4.086317 5.594150 4.999562 36 H 3.385464 2.992914 5.344235 4.165923 3.840262 37 H 4.555324 4.623510 4.298513 5.515392 5.570462 38 H 4.028243 2.921369 4.919089 5.086812 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673531 4.796428 7.078577 4.364083 5.360504 43 H 7.572297 8.335509 2.219036 8.912428 9.585646 44 H 5.780117 4.911280 7.940749 6.351339 5.550897 45 H 9.253195 9.552991 2.745351 10.620597 10.891505 46 H 7.335028 6.607421 2.664310 8.594645 7.969982 47 H 11.252832 11.181913 4.657736 12.619996 12.558926 48 H 9.759407 8.818149 4.628111 10.991997 10.148710 21 22 23 24 25 21 C 0.000000 22 C 6.867509 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786014 2.540563 9.801303 0.000000 25 C 2.087619 7.659424 5.630177 7.912486 0.000000 26 C 8.847646 3.033578 11.104913 1.402816 9.047207 27 C 7.918413 3.774903 9.755220 1.402566 7.686449 28 C 9.873907 4.416549 12.207281 2.425100 9.858145 29 C 9.047724 4.958017 10.988540 2.425083 8.621138 30 C 9.970235 5.223011 12.161126 2.803999 9.669413 31 C 11.190911 6.628979 13.430968 4.233473 10.738269 32 H 4.946820 4.215609 4.831419 5.688060 6.037824 33 H 3.207408 3.818874 6.134438 4.615527 3.868703 34 H 2.649753 4.587634 5.116977 6.016639 4.136121 35 H 6.394347 4.860308 5.746447 4.886340 6.514140 36 H 6.149231 5.780915 4.332973 6.391115 6.576131 37 H 7.005728 4.634502 5.942484 5.357874 7.589635 38 H 3.681413 5.662939 5.141187 5.599649 3.149104 39 H 4.699354 7.278294 3.375277 7.419478 4.306502 40 H 5.019334 8.504632 2.161953 9.976474 6.308737 41 H 5.786036 9.433603 2.144037 9.841827 5.563820 42 H 1.081225 6.933372 5.151055 8.175993 3.147224 43 H 7.604792 1.080540 9.817460 2.949980 8.465625 44 H 3.132856 8.480303 6.223482 8.477133 1.081300 45 H 9.022590 2.738779 11.351471 2.164044 9.449679 46 H 7.295083 4.034302 8.845742 2.145321 6.955566 47 H 10.738675 5.079316 13.199941 3.408909 10.783060 48 H 9.356940 5.899335 11.139326 3.408914 8.699792 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810708 6.135815 8.077097 7.514727 8.391472 33 H 5.711263 4.899711 6.804208 6.136573 6.993258 34 H 7.054670 6.459470 8.268220 7.765131 8.588248 35 H 6.218209 4.678513 7.157641 5.863378 7.011510 36 H 7.681716 6.358355 8.739047 7.596731 8.708126 37 H 6.509728 5.556625 7.608100 6.806801 7.743841 38 H 6.931579 5.233661 7.778672 6.306007 7.511934 39 H 8.809208 7.014397 9.693014 8.088988 9.378344 40 H 11.146727 10.229902 12.381619 11.559999 12.577641 41 H 11.223122 9.490941 12.155846 10.570244 11.864581 42 H 9.169176 8.471465 10.276767 9.657515 10.504950 43 H 2.928299 4.320987 4.264207 5.322739 5.305430 44 H 9.610229 8.099953 10.308298 8.911038 9.992319 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308627 3.266092 0.000000 34 H 9.947888 2.613180 1.780647 0.000000 35 H 8.253538 3.059570 4.236408 4.734748 0.000000 36 H 9.986896 2.501908 4.709841 4.536120 1.776806 37 H 9.053696 2.480242 4.848698 4.879250 1.774771 38 H 8.676353 4.034271 2.581471 3.457316 3.469739 39 H 10.526386 4.294650 4.527796 4.586461 3.524160 40 H 13.934617 4.494933 6.149069 4.652552 6.469011 41 H 13.009061 5.783252 6.605272 6.127333 5.557051 42 H 11.772421 4.907616 3.594989 2.551402 6.828958 43 H 6.640984 5.149686 4.662031 5.370423 5.916745 44 H 10.962711 6.969926 4.761706 5.188189 7.111024 45 H 4.582914 6.844980 5.921285 7.079268 6.683491 46 H 4.601503 5.562989 4.406964 5.949177 3.821493 47 H 2.673088 8.957340 7.696127 9.110833 8.177071 48 H 2.675442 8.042482 6.624578 8.287308 6.081272 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679206 2.436524 0.000000 40 H 4.977237 6.168501 6.063166 4.950504 0.000000 41 H 4.501198 6.270267 4.793165 2.503316 4.298257 42 H 6.415368 7.181848 4.510658 5.360608 4.650399 43 H 6.817138 5.595815 6.657954 8.339780 9.342864 44 H 7.260023 8.336291 3.674930 4.696777 7.128560 45 H 7.993363 6.720315 7.462450 9.316096 11.186735 46 H 5.525646 4.944617 4.318898 5.993784 9.470375 47 H 9.725510 8.521619 8.810725 10.751667 13.286375 48 H 7.841985 7.221309 6.389051 8.062056 11.900622 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478929 7.598378 0.000000 44 H 5.837696 4.163681 9.288349 0.000000 45 H 11.662572 9.221011 2.269554 10.095560 0.000000 46 H 8.469985 7.912879 4.787380 7.344772 4.295206 47 H 13.207963 11.094233 4.716707 11.239999 2.456076 48 H 10.513074 10.057234 6.343988 8.868973 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382842142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1452 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000125 -0.000001132 -0.000000569 2 9 0.000000069 -0.000000846 -0.000000218 3 9 0.000000074 0.000000174 -0.000000150 4 8 -0.000000070 0.000000410 0.000000172 5 7 0.000000074 -0.000000508 0.000000984 6 7 0.000000095 -0.000000151 -0.000000339 7 7 -0.000000271 -0.000000009 0.000000941 8 7 -0.000000221 -0.000000575 0.000001347 9 7 -0.000000054 0.000001054 0.000000134 10 6 0.000000020 -0.000000029 -0.000000034 11 6 0.000000068 -0.000000132 -0.000000477 12 6 -0.000000003 -0.000000453 0.000000384 13 6 0.000000055 0.000000044 -0.000000055 14 6 0.000000148 0.000000301 -0.000000877 15 6 0.000000172 -0.000000129 -0.000000568 16 6 -0.000000020 -0.000000381 -0.000000189 17 6 -0.000000071 0.000000464 0.000000007 18 6 0.000000006 -0.000000251 -0.000000566 19 6 0.000000097 -0.000000342 -0.000000181 20 6 -0.000000027 0.000000523 0.000000013 21 6 -0.000000161 -0.000000457 0.000001062 22 6 0.000000143 -0.000000627 -0.000000549 23 6 -0.000000068 0.000000109 -0.000000185 24 6 0.000000036 -0.000000007 -0.000000290 25 6 -0.000000190 0.000000268 0.000001723 26 6 0.000000010 -0.000000206 -0.000000365 27 6 -0.000000014 0.000000488 -0.000000101 28 6 0.000000062 0.000000070 -0.000000244 29 6 -0.000000060 0.000000751 0.000000019 30 6 -0.000000026 0.000000552 -0.000000079 31 6 -0.000000185 0.000000785 0.000000114 32 1 0.000000134 -0.000000463 -0.000000662 33 1 -0.000000013 -0.000000443 0.000000414 34 1 0.000000041 -0.000000796 0.000000235 35 1 0.000000042 0.000000607 -0.000000728 36 1 0.000000086 0.000000415 -0.000000900 37 1 0.000000149 0.000000201 -0.000001239 38 1 -0.000000139 0.000000429 0.000000514 39 1 -0.000000061 0.000000803 0.000000125 40 1 0.000000084 -0.000000662 -0.000000324 41 1 -0.000000082 0.000000880 0.000000067 42 1 -0.000000027 -0.000001045 0.000000983 43 1 0.000000180 -0.000001027 -0.000000502 44 1 -0.000000246 0.000000234 0.000001796 45 1 0.000000104 -0.000000564 -0.000000446 46 1 -0.000000007 0.000000645 -0.000000059 47 1 0.000000036 -0.000000097 -0.000000269 48 1 -0.000000097 0.000001127 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001796 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000043 Search for a local minimum. Step number 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= 7.28D-12 DEPred=-1.02D-11 R=-7.10D-01 Trust test=-7.10D-01 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.21577680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.135927D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735719 2.573462 2 9 0 -3.567716 -1.080796 1.756223 3 9 0 -7.015166 -1.102652 -1.407332 4 8 0 -0.869541 0.254833 -1.276630 5 7 0 -2.101410 2.039942 0.701054 6 7 0 1.542116 -1.029970 0.243578 7 7 0 -1.792104 2.733223 -0.416294 8 7 0 -3.458183 3.759793 0.705534 9 7 0 8.625533 0.996980 -1.659493 10 6 0 -1.554068 -0.222830 -0.148141 11 6 0 -0.890936 -1.577610 0.259577 12 6 0 -1.412762 0.801642 1.002530 13 6 0 -3.035295 -0.462274 -0.472182 14 6 0 -0.803688 -2.531198 -0.935092 15 6 0 0.471256 -1.400491 0.875065 16 6 0 -3.968251 -0.876541 0.479097 17 6 0 -3.517114 -0.278015 -1.770391 18 6 0 2.642940 -0.980770 1.068928 19 6 0 -5.306172 -1.098197 0.197460 20 6 0 -4.851311 -0.488163 -2.104648 21 6 0 -3.097130 2.664161 1.351998 22 6 0 2.394493 -1.330957 2.373639 23 6 0 -5.726275 -0.895028 -1.109085 24 6 0 3.935802 -0.567074 0.504065 25 6 0 -2.635845 3.752549 -0.368693 26 6 0 5.120706 -0.612714 1.253607 27 6 0 3.993192 -0.111765 -0.821300 28 6 0 6.326433 -0.211329 0.702657 29 6 0 5.194616 0.291295 -1.382630 30 6 0 6.371498 0.245307 -0.622804 31 6 0 7.614123 0.659717 -1.195122 32 1 0 -1.539169 -2.019391 1.023189 33 1 0 -0.350881 1.020549 1.141928 34 1 0 -1.825743 0.413261 1.933565 35 1 0 -0.142110 -2.116932 -1.697047 36 1 0 -1.792075 -2.691359 -1.373485 37 1 0 -0.407296 -3.498351 -0.614840 38 1 0 -1.043315 1.214368 -1.337379 39 1 0 -2.808358 0.031738 -2.530126 40 1 0 -5.993345 -1.417627 0.971685 41 1 0 -5.213280 -0.341967 -3.116036 42 1 0 -3.514931 2.294121 2.278044 43 1 0 3.077214 -1.367812 3.210360 44 1 0 -2.648506 4.514069 -1.136246 45 1 0 5.108010 -0.972557 2.277366 46 1 0 3.076936 -0.078981 -1.400276 47 1 0 7.237934 -0.251481 1.289550 48 1 0 5.229506 0.643817 -2.408111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434424 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623873 4.273436 6.295121 0.000000 5 N 5.083535 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329264 8.715380 3.126953 4.786327 7 N 5.943740 4.734910 6.555644 2.780957 1.350842 8 N 7.164159 4.954518 6.384333 4.786940 2.190603 9 N 9.356668 12.831975 15.783013 9.531726 11.033008 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840160 12 C 3.680470 2.958961 6.389108 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121492 6.391105 2.807660 5.025572 15 C 1.752094 4.146316 7.832277 3.027809 4.299473 16 C 5.225331 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249370 9.971245 4.400668 5.636390 19 C 6.528653 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671748 21 C 5.965249 3.795992 6.095391 4.204367 1.343442 22 C 1.713746 5.999310 10.143449 5.147146 5.862905 23 C 7.489792 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624604 11.129420 5.190157 6.579002 25 C 7.083942 5.361425 6.620438 4.022214 2.088780 26 C 4.709848 8.715527 12.433826 6.560320 7.713680 27 C 4.973597 8.046737 11.068389 4.897744 6.640150 28 C 6.084224 9.988001 13.536793 7.477762 8.723346 29 C 6.292200 9.408161 12.289120 6.065193 7.786623 30 C 6.770532 10.305644 13.477212 7.270504 8.761478 31 C 8.196128 11.695013 14.736589 8.493711 9.994603 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292277 3.891148 7.444421 2.589354 2.073134 34 H 3.408389 2.301766 6.355289 3.353323 2.059409 35 H 4.377547 4.973271 6.953531 2.516183 5.183565 36 H 4.786381 3.942320 5.459471 3.088769 5.175385 37 H 3.819860 4.631929 7.073285 3.839014 5.939216 38 H 5.213676 4.605513 6.405972 0.977034 2.440562 39 H 6.462998 4.493011 4.499415 2.319490 3.869520 40 H 6.929779 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470594 42 H 5.868737 3.415428 6.113240 4.877755 2.132966 43 H 2.449010 6.808229 11.101780 6.192167 6.687866 44 H 8.019497 6.365049 7.119604 4.617957 3.129902 45 H 4.442809 8.692038 12.671437 7.061763 7.970925 46 H 4.898034 7.424184 10.143888 3.962499 5.976679 47 H 6.786612 10.847470 14.530950 8.518966 9.634329 48 H 7.114954 9.884689 12.409017 6.215298 8.084454 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939612 2.255696 0.000000 9 N 7.609534 10.634248 12.619139 0.000000 10 C 3.223549 2.977720 4.496188 10.363223 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558386 2.426513 3.608686 10.387102 1.547112 13 C 4.667685 3.429263 4.403601 11.811606 1.535048 14 C 3.024192 5.381473 7.022433 10.093711 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517531 4.309030 4.669801 12.910733 2.578575 17 C 5.497027 3.725157 4.736832 12.209905 2.547212 18 C 1.376749 5.972373 7.734901 6.866381 4.435156 19 C 6.848783 5.234993 5.222382 14.210223 3.868332 20 C 6.832541 4.752537 5.280441 13.565734 3.843193 21 C 6.033059 2.198800 1.322379 12.217586 3.600858 22 C 2.313937 6.467525 7.934238 7.778901 4.814401 23 C 7.394417 5.396468 5.486752 14.486443 4.333887 24 C 2.451910 6.674423 8.569328 5.396371 5.539183 25 C 6.379869 1.324081 1.352869 11.665246 4.125836 26 C 3.741734 7.859441 9.644508 4.833329 6.831509 27 C 2.825746 6.459694 8.534821 4.836369 5.589058 28 C 4.875512 8.708219 10.559760 3.510786 7.926303 29 C 4.210825 7.463985 9.553106 3.513664 6.879899 30 C 5.069505 8.536789 10.523247 2.592375 7.953556 31 C 6.464841 9.663493 11.654137 1.162900 9.269885 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931740 2.727349 4.165240 9.403431 2.158223 34 H 4.035027 3.302301 3.920739 11.067067 2.193609 35 H 2.790005 5.280797 7.162726 9.304269 2.824952 36 H 4.061026 5.508385 6.979657 11.054962 2.766180 37 H 3.260367 6.386676 7.983230 10.143535 3.501704 38 H 3.771065 1.927693 4.060082 9.676654 1.934087 39 H 5.267569 3.577580 4.978973 11.507543 2.704053 40 H 7.580474 6.066833 5.770924 15.048755 4.731674 41 H 7.575996 5.333840 5.874454 13.979522 4.713006 42 H 6.384540 3.228064 2.150396 12.828781 4.008291 43 H 3.357448 7.326756 8.676283 7.751874 5.834319 44 H 7.085308 2.103133 2.148642 11.821491 4.961085 45 H 4.105508 8.282523 9.911884 5.634794 7.129408 46 H 2.441784 5.708263 7.866282 5.657898 4.799450 47 H 5.843154 9.662295 11.438457 3.490120 8.908820 48 H 4.840441 7.591835 9.740638 3.495447 7.202459 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430589 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620228 6.122288 5.429755 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071456 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543373 7.039903 5.328388 3.582639 25 C 5.643583 3.476210 4.234974 6.569862 6.144496 26 C 6.169194 6.689518 8.337946 6.600714 4.730885 27 C 5.212648 5.777977 7.045877 5.373701 4.116128 28 C 7.358903 7.810965 9.438495 7.674805 5.977201 29 C 6.574465 7.043215 8.314338 6.644276 5.501768 30 C 7.539533 7.971570 9.434570 7.699986 6.305959 31 C 8.913910 9.291634 10.732735 9.006058 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465573 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235992 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621764 5.719647 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923200 6.399905 5.613215 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035333 7.285576 6.982858 45 H 6.358059 6.877024 8.610100 6.906332 4.863030 46 H 4.554668 5.167820 6.194162 4.614001 3.703125 47 H 8.300481 8.719289 10.425324 8.649498 6.876042 48 H 7.036413 7.468407 8.560269 6.974950 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749317 4.310696 6.805443 4.513110 4.996268 22 C 6.654344 7.295805 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797606 1.470274 9.262299 9.166513 25 C 4.891066 4.357389 7.234407 5.566050 5.089741 26 C 9.125712 9.157976 2.511752 10.491469 10.523047 27 C 8.103116 7.571863 2.480184 9.406864 8.945049 28 C 10.318576 10.149671 3.780782 11.677297 11.528207 29 C 9.422738 8.738919 3.760231 10.709524 10.101956 30 C 10.458639 9.968724 4.274034 11.783285 11.343953 31 C 11.803155 11.185468 5.703488 13.113488 12.551171 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601885 5.471381 5.750681 34 H 2.892993 4.130120 4.760258 4.172763 5.125796 35 H 4.573131 3.844170 4.086317 5.594150 4.999560 36 H 3.385464 2.992913 5.344236 4.165923 3.840261 37 H 4.555325 4.623509 4.298515 5.515393 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673527 4.796427 7.078576 4.364080 5.360504 43 H 7.572299 8.335508 2.219037 8.912430 9.585645 44 H 5.780116 4.911282 7.940746 6.351338 5.550899 45 H 9.253189 9.552983 2.745352 10.620592 10.891499 46 H 7.335039 6.607427 2.664309 8.594653 7.969985 47 H 11.252827 11.181905 4.657736 12.619991 12.558919 48 H 9.759416 8.818153 4.628111 10.992003 10.148711 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063314 8.846823 0.000000 24 C 7.786013 2.540563 9.801303 0.000000 25 C 2.087619 7.659421 5.630178 7.912484 0.000000 26 C 8.847623 3.033576 11.104909 1.402816 9.047180 27 C 7.918438 3.774905 9.755222 1.402566 7.686477 28 C 9.873887 4.416549 12.207277 2.425100 9.858122 29 C 9.047747 4.958018 10.988541 2.425083 8.621164 30 C 9.970237 5.223012 12.161124 2.803999 9.669414 31 C 11.190914 6.628980 13.430966 4.233473 10.738270 32 H 4.946818 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818871 6.134439 4.615525 3.868703 34 H 2.649754 4.587631 5.116980 6.016638 4.136122 35 H 6.394347 4.860308 5.746446 4.886340 6.514143 36 H 6.149230 5.780915 4.332972 6.391115 6.576132 37 H 7.005728 4.634503 5.942484 5.357876 7.589636 38 H 3.681413 5.662937 5.141185 5.599648 3.149106 39 H 4.699354 7.278291 3.375277 7.419474 4.306506 40 H 5.019331 8.504635 2.161953 9.976476 6.308735 41 H 5.786037 9.433601 2.144037 9.841824 5.563823 42 H 1.081225 6.933370 5.151053 8.175992 3.147224 43 H 7.604790 1.080540 9.817461 2.949981 8.465622 44 H 3.132855 8.480299 6.223482 8.477131 1.081300 45 H 9.022547 2.738776 11.351466 2.164044 9.449632 46 H 7.295131 4.034304 8.845747 2.145320 6.955621 47 H 10.738641 5.079315 13.199936 3.408909 10.783021 48 H 9.356980 5.899336 11.139329 3.408914 8.699839 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711242 4.899732 6.804191 6.136590 6.993258 34 H 7.054653 6.459485 8.268206 7.765144 8.588248 35 H 6.218221 4.678499 7.157650 5.863366 7.011509 36 H 7.681726 6.358343 8.739055 7.596720 8.708125 37 H 6.509747 5.556608 7.608115 6.806786 7.743842 38 H 6.931565 5.233677 7.778660 6.306021 7.511934 39 H 8.809201 7.014397 9.693007 8.088987 9.378339 40 H 11.146726 10.229907 12.381618 11.560004 12.577643 41 H 11.223116 9.490939 12.155840 10.570241 11.864576 42 H 9.169154 8.471489 10.276749 9.657538 10.504953 43 H 2.928296 4.320990 4.264206 5.322742 5.305432 44 H 9.610201 8.099981 10.308273 8.911065 9.992319 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308627 3.266092 0.000000 34 H 9.947889 2.613179 1.780647 0.000000 35 H 8.253536 3.059570 4.236408 4.734748 0.000000 36 H 9.986895 2.501909 4.709841 4.536120 1.776806 37 H 9.053696 2.480242 4.848698 4.879249 1.774771 38 H 8.676353 4.034271 2.581471 3.457317 3.469740 39 H 10.526381 4.294650 4.527794 4.586462 3.524157 40 H 13.934618 4.494937 6.149071 4.652555 6.469012 41 H 13.009056 5.783253 6.605272 6.127336 5.557049 42 H 11.772424 4.907614 3.594990 2.551402 6.828957 43 H 6.640985 5.149686 4.662029 5.370420 5.916744 44 H 10.962712 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844985 5.921248 7.079239 6.683511 46 H 4.601503 5.562984 4.407005 5.949207 3.821463 47 H 2.673087 8.957343 7.696101 9.110811 8.177085 48 H 2.675442 8.042479 6.624608 8.287331 6.081251 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128244 4.679205 2.436521 0.000000 40 H 4.977238 6.168503 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793162 2.503316 4.298256 42 H 6.415365 7.181845 4.510657 5.360608 4.650395 43 H 6.817138 5.595816 6.657953 8.339777 9.342868 44 H 7.260025 8.336293 3.674931 4.696781 7.128558 45 H 7.993383 6.720349 7.462428 9.316087 11.186732 46 H 5.525622 4.944580 4.318932 5.993789 9.470384 47 H 9.725524 8.521643 8.810707 10.751657 13.286372 48 H 7.841967 7.221282 6.389075 8.062058 11.900629 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598377 0.000000 44 H 5.837699 4.163681 9.288346 0.000000 45 H 11.662566 9.220970 2.269545 10.095512 0.000000 46 H 8.469986 7.912923 4.787384 7.344829 4.295206 47 H 13.207956 11.094201 4.716704 11.239958 2.456076 48 H 10.513073 10.057272 6.343992 8.869023 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381451416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3533. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3456 3161. 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 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 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 0.000000198 -0.000000693 -0.000000684 2 9 0.000000133 -0.000000816 -0.000000298 3 9 -0.000000050 0.000000151 -0.000000189 4 8 -0.000000033 0.000000444 0.000000145 5 7 -0.000000218 -0.000000219 0.000000682 6 7 -0.000000023 0.000000128 -0.000000446 7 7 -0.000000066 0.000000136 0.000001296 8 7 -0.000000131 -0.000000267 0.000001704 9 7 -0.000000127 0.000001034 0.000000166 10 6 -0.000000023 -0.000000021 0.000000032 11 6 0.000000099 -0.000000152 -0.000000561 12 6 -0.000000032 -0.000000437 0.000000373 13 6 -0.000000041 -0.000000015 -0.000000027 14 6 0.000000041 0.000000303 -0.000000867 15 6 -0.000000000 -0.000000491 -0.000000428 16 6 0.000000133 -0.000000373 -0.000000170 17 6 -0.000000016 0.000000477 0.000000057 18 6 0.000000168 -0.000000293 -0.000000209 19 6 0.000000006 -0.000000346 -0.000000259 20 6 -0.000000046 0.000000536 -0.000000025 21 6 -0.000000034 -0.000000894 0.000001154 22 6 0.000000099 -0.000000898 -0.000000491 23 6 0.000000080 0.000000123 -0.000000060 24 6 0.000000047 0.000000027 -0.000000295 25 6 -0.000000196 -0.000000293 0.000001225 26 6 0.000000180 -0.000000201 -0.000000315 27 6 0.000000017 0.000000534 -0.000000186 28 6 0.000000012 0.000000096 -0.000000371 29 6 0.000000091 0.000000783 0.000000048 30 6 0.000000016 0.000000556 -0.000000055 31 6 -0.000000228 0.000000762 0.000000129 32 1 0.000000120 -0.000000452 -0.000000667 33 1 -0.000000040 -0.000000447 0.000000428 34 1 0.000000023 -0.000000816 0.000000244 35 1 0.000000064 0.000000619 -0.000000755 36 1 0.000000097 0.000000408 -0.000000909 37 1 0.000000160 0.000000201 -0.000001246 38 1 -0.000000072 0.000000433 0.000000510 39 1 -0.000000100 0.000000771 0.000000131 40 1 0.000000108 -0.000000663 -0.000000302 41 1 -0.000000072 0.000000885 0.000000052 42 1 -0.000000083 -0.000000995 0.000000990 43 1 0.000000134 -0.000001039 -0.000000609 44 1 -0.000000287 0.000000336 0.000001758 45 1 0.000000109 -0.000000618 -0.000000482 46 1 -0.000000088 0.000000689 -0.000000103 47 1 0.000000008 -0.000000146 -0.000000268 48 1 -0.000000137 0.000001152 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001758 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000050 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -1.00D-11 DEPred=-9.14D-12 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.19314022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 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-0.00000 3.13193 D84 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00892 D85 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13419 0.00000 0.00000 0.00001 0.00001 -3.13418 D87 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00174 0.00000 0.00000 0.00000 0.00000 0.00175 D89 -3.03676 0.00000 0.00000 0.00004 0.00004 -3.03672 D90 0.10565 0.00000 0.00000 0.00004 0.00004 0.10569 D91 0.11071 0.00000 0.00000 0.00004 0.00004 0.11075 D92 -3.03006 0.00000 0.00000 0.00004 0.00004 -3.03002 D93 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D100 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 -0.00000 0.00000 0.00000 0.00000 -3.13571 D102 0.01445 0.00000 0.00000 0.00001 0.00001 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00001 0.00001 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D111 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.237627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735711 2.573467 2 9 0 -3.567711 -1.080791 1.756227 3 9 0 -7.015168 -1.102660 -1.407322 4 8 0 -0.869541 0.254826 -1.276635 5 7 0 -2.101410 2.039944 0.701041 6 7 0 1.542115 -1.029967 0.243581 7 7 0 -1.792103 2.733219 -0.416310 8 7 0 -3.458178 3.759799 0.705515 9 7 0 8.625531 0.996989 -1.659486 10 6 0 -1.554068 -0.222831 -0.148144 11 6 0 -0.890936 -1.577609 0.259581 12 6 0 -1.412762 0.801646 1.002523 13 6 0 -3.035296 -0.462277 -0.472182 14 6 0 -0.803687 -2.531202 -0.935085 15 6 0 0.471255 -1.400488 0.875069 16 6 0 -3.968249 -0.876541 0.479101 17 6 0 -3.517116 -0.278023 -1.770391 18 6 0 2.642940 -0.980769 1.068931 19 6 0 -5.306171 -1.098198 0.197467 20 6 0 -4.851314 -0.488172 -2.104644 21 6 0 -3.097127 2.664169 1.351984 22 6 0 2.394493 -1.330954 2.373643 23 6 0 -5.726276 -0.895034 -1.109077 24 6 0 3.935802 -0.567073 0.504068 25 6 0 -2.635845 3.752546 -0.368715 26 6 0 5.120714 -0.612761 1.253593 27 6 0 3.993184 -0.111717 -0.821282 28 6 0 6.326441 -0.211374 0.702644 29 6 0 5.194607 0.291347 -1.382610 30 6 0 6.371497 0.245311 -0.622800 31 6 0 7.614121 0.659724 -1.195116 32 1 0 -1.539170 -2.019387 1.023194 33 1 0 -0.350881 1.020553 1.141921 34 1 0 -1.825744 0.413269 1.933560 35 1 0 -0.142110 -2.116939 -1.697041 36 1 0 -1.792074 -2.691365 -1.373477 37 1 0 -0.407295 -3.498354 -0.614829 38 1 0 -1.043314 1.214362 -1.337387 39 1 0 -2.808362 0.031727 -2.530128 40 1 0 -5.993342 -1.417625 0.971695 41 1 0 -5.213285 -0.341981 -3.116032 42 1 0 -3.514927 2.294134 2.278032 43 1 0 3.077214 -1.367805 3.210364 44 1 0 -2.648506 4.514062 -1.136272 45 1 0 5.108024 -0.972647 2.277338 46 1 0 3.076921 -0.078897 -1.400246 47 1 0 7.237948 -0.251564 1.289525 48 1 0 5.229490 0.643906 -2.408078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623874 4.273435 6.295123 0.000000 5 N 5.083536 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329259 8.715380 3.126953 4.786324 7 N 5.943741 4.734910 6.555644 2.780955 1.350842 8 N 7.164159 4.954523 6.384337 4.786940 2.190602 9 N 9.356667 12.831969 15.783015 9.531725 11.033000 10 C 3.868399 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680471 2.958960 6.389106 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121490 6.391106 2.807658 5.025572 15 C 1.752094 4.146311 7.832275 3.027809 4.299473 16 C 5.225328 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249365 9.971245 4.400671 5.636391 19 C 6.528649 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965249 3.795996 6.095392 4.204368 1.343442 22 C 1.713746 5.999305 10.143447 5.147149 5.862909 23 C 7.489789 3.592197 1.339142 4.993809 5.003027 24 C 3.981608 7.624599 11.129420 5.190158 6.579002 25 C 7.083943 5.361427 6.620438 4.022212 2.088780 26 C 4.709849 8.715528 12.433829 6.560330 7.713705 27 C 4.973596 8.046725 11.068388 4.897734 6.640119 28 C 6.084224 9.988001 13.536797 7.477770 8.723366 29 C 6.292199 9.408149 12.289119 6.065184 7.786594 30 C 6.770532 10.305638 13.477214 7.270504 8.761473 31 C 8.196127 11.695007 14.736591 8.493710 9.994597 32 H 2.772038 2.352293 6.060887 3.302977 4.110726 33 H 3.292278 3.891145 7.444420 2.589355 2.073134 34 H 3.408390 2.301763 6.355285 3.353323 2.059409 35 H 4.377547 4.973269 6.953533 2.516181 5.183564 36 H 4.786381 3.942320 5.459472 3.088768 5.175385 37 H 3.819860 4.631927 7.073286 3.839013 5.939216 38 H 5.213676 4.605513 6.405974 0.977035 2.440561 39 H 6.462999 4.493011 4.499416 2.319492 3.869518 40 H 6.929774 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754752 5.470592 42 H 5.868738 3.415434 6.113243 4.877756 2.132966 43 H 2.449011 6.808224 11.101778 6.192169 6.687869 44 H 8.019498 6.365051 7.119605 4.617955 3.129902 45 H 4.442810 8.692045 12.671441 7.061778 7.970970 46 H 4.898032 7.424167 10.143884 3.962476 5.976622 47 H 6.786613 10.847474 14.530955 8.518979 9.634362 48 H 7.114953 9.884674 12.409015 6.215283 8.084407 6 7 8 9 10 6 N 0.000000 7 N 5.070901 0.000000 8 N 6.939609 2.255696 0.000000 9 N 7.609533 10.634241 12.619127 0.000000 10 C 3.223548 2.977719 4.496188 10.363221 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558384 2.426513 3.608685 10.387097 1.547111 13 C 4.667684 3.429263 4.403603 11.811606 1.535048 14 C 3.024194 5.381471 7.022434 10.093713 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517528 4.309030 4.669805 12.910731 2.578574 17 C 5.497028 3.725156 4.736833 12.209907 2.547213 18 C 1.376750 5.972375 7.734901 6.866381 4.435157 19 C 6.848781 5.234993 5.222387 14.210222 3.868332 20 C 6.832542 4.752536 5.280443 13.565737 3.843193 21 C 6.033056 2.198800 1.322379 12.217576 3.600859 22 C 2.313937 6.467529 7.934241 7.778900 4.814403 23 C 7.394417 5.396467 5.486755 14.486444 4.333887 24 C 2.451910 6.674423 8.569326 5.396371 5.539183 25 C 6.379865 1.324081 1.352869 11.665237 4.125835 26 C 3.741732 7.859466 9.644536 4.833329 6.831517 27 C 2.825749 6.459660 8.534784 4.836368 5.589048 28 C 4.875511 8.708241 10.559782 3.510786 7.926310 29 C 4.210827 7.463953 9.553068 3.513664 6.879890 30 C 5.069505 8.536785 10.523239 2.592375 7.953555 31 C 6.464841 9.663487 11.654127 1.162900 9.269883 32 H 3.328823 4.972265 6.097746 10.936930 2.144730 33 H 2.931737 2.727349 4.165239 9.403426 2.158223 34 H 4.035026 3.302301 3.920739 11.067062 2.193609 35 H 2.790006 5.280794 7.162725 9.304272 2.824952 36 H 4.061027 5.508383 6.979658 11.054965 2.766180 37 H 3.260368 6.386674 7.983231 10.143538 3.501704 38 H 3.771063 1.927692 4.060082 9.676651 1.934087 39 H 5.267571 3.577578 4.978972 11.507548 2.704054 40 H 7.580471 6.066834 5.770929 15.048752 4.731673 41 H 7.575998 5.333838 5.874454 13.979527 4.713006 42 H 6.384537 3.228064 2.150396 12.828770 4.008293 43 H 3.357448 7.326760 8.676285 7.751871 5.834321 44 H 7.085305 2.103133 2.148642 11.821483 4.961084 45 H 4.105504 8.282569 9.911937 5.634794 7.129422 46 H 2.441788 5.708198 7.866215 5.657898 4.799430 47 H 5.843152 9.662331 11.438497 3.490120 8.908830 48 H 4.840443 7.591782 9.740577 3.495447 7.202444 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163786 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620230 6.122289 5.429754 22 C 3.914606 4.574182 6.191601 4.755694 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543373 7.039904 5.328388 3.582639 25 C 5.643582 3.476210 4.234973 6.569860 6.144495 26 C 6.169192 6.689536 8.337952 6.600701 4.730884 27 C 5.212651 5.777953 7.045870 5.373717 4.116129 28 C 7.358901 7.810979 9.438500 7.674795 5.977200 29 C 6.574467 7.043194 8.314332 6.644290 5.501769 30 C 7.539533 7.971566 9.434570 7.699988 6.305959 31 C 8.913910 9.291629 10.732735 9.006060 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774720 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154343 5.089973 3.427464 5.639892 6.465342 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094102 2.876377 3.923204 6.399907 5.613215 43 H 4.949479 5.453527 7.193323 5.796518 3.499384 44 H 6.491989 4.459096 5.035332 7.285573 6.982857 45 H 6.358054 6.877058 8.610110 6.906308 4.863027 46 H 4.554673 5.167776 6.194148 4.614032 3.703127 47 H 8.300478 8.719312 10.425332 8.649482 6.876040 48 H 7.036416 7.468373 8.560259 6.974974 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819230 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749320 4.310697 6.805443 4.513113 4.996269 22 C 6.654342 7.295807 1.373546 8.005632 8.559618 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910146 7.797608 1.470274 9.262297 9.166515 25 C 4.891067 4.357387 7.234408 5.566051 5.089739 26 C 9.125715 9.157983 2.511751 10.491472 10.523052 27 C 8.103108 7.571860 2.480184 9.406859 8.945048 28 C 10.318578 10.149678 3.780782 11.677299 11.528213 29 C 9.422731 8.738917 3.760231 10.709519 10.101956 30 C 10.458637 9.968727 4.274034 11.783284 11.343956 31 C 11.803153 11.185471 5.703487 13.113486 12.551174 32 H 2.739080 3.840408 4.309392 3.964935 4.806068 33 H 4.138073 4.493651 3.601886 5.471379 5.750681 34 H 2.892990 4.130118 4.760258 4.172760 5.125794 35 H 4.573131 3.844172 4.086317 5.594150 4.999563 36 H 3.385465 2.992914 5.344235 4.165924 3.840262 37 H 4.555324 4.623510 4.298513 5.515393 5.570462 38 H 4.028243 2.921369 4.919089 5.086812 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841984 2.166063 8.924250 3.399966 1.084112 42 H 3.673532 4.796429 7.078576 4.364084 5.360505 43 H 7.572297 8.335510 2.219036 8.912428 9.585646 44 H 5.780117 4.911280 7.940748 6.351339 5.550897 45 H 9.253196 9.552992 2.745351 10.620597 10.891506 46 H 7.335026 6.607419 2.664310 8.594643 7.969981 47 H 11.252833 11.181914 4.657736 12.619996 12.558926 48 H 9.759405 8.818148 4.628111 10.991995 10.148709 21 22 23 24 25 21 C 0.000000 22 C 6.867510 0.000000 23 C 5.063316 8.846822 0.000000 24 C 7.786012 2.540563 9.801303 0.000000 25 C 2.087619 7.659425 5.630178 7.912483 0.000000 26 C 8.847648 3.033578 11.104913 1.402816 9.047209 27 C 7.918405 3.774903 9.755220 1.402566 7.686440 28 C 9.873906 4.416550 12.207281 2.425100 9.858146 29 C 9.047715 4.958017 10.988539 2.425083 8.621128 30 C 9.970230 5.223011 12.161125 2.803999 9.669408 31 C 11.190905 6.628979 13.430967 4.233473 10.738263 32 H 4.946820 4.215609 4.831419 5.688060 6.037824 33 H 3.207408 3.818875 6.134438 4.615524 3.868703 34 H 2.649753 4.587634 5.116976 6.016638 4.136121 35 H 6.394347 4.860308 5.746448 4.886341 6.514140 36 H 6.149232 5.780914 4.332974 6.391115 6.576130 37 H 7.005729 4.634501 5.942484 5.357875 7.589635 38 H 3.681413 5.662940 5.141187 5.599648 3.149104 39 H 4.699354 7.278295 3.375277 7.419478 4.306502 40 H 5.019335 8.504631 2.161953 9.976473 6.308737 41 H 5.786037 9.433603 2.144037 9.841827 5.563820 42 H 1.081225 6.933372 5.151055 8.175990 3.147224 43 H 7.604792 1.080540 9.817459 2.949980 8.465626 44 H 3.132856 8.480304 6.223482 8.477131 1.081300 45 H 9.022595 2.738779 11.351471 2.164044 9.449685 46 H 7.295070 4.034302 8.845741 2.145321 6.955552 47 H 10.738677 5.079316 13.199941 3.408909 10.783063 48 H 9.356927 5.899334 11.139325 3.408914 8.699778 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810708 6.135816 8.077097 7.514727 8.391472 33 H 5.711265 4.899704 6.804208 6.136565 6.993254 34 H 7.054670 6.459464 8.268219 7.765125 8.588244 35 H 6.218208 4.678517 7.157640 5.863382 7.011511 36 H 7.681715 6.358358 8.739046 7.596734 8.708127 37 H 6.509726 5.556631 7.608099 6.806807 7.743843 38 H 6.931580 5.233657 7.778672 6.306002 7.511932 39 H 8.809209 7.014397 9.693015 8.088987 9.378344 40 H 11.146727 10.229900 12.381619 11.559997 12.577640 41 H 11.223123 9.490941 12.155847 10.570244 11.864581 42 H 9.169177 8.471457 10.276767 9.657506 10.504945 43 H 2.928299 4.320986 4.264208 5.322738 5.305430 44 H 9.610232 8.099944 10.308299 8.911028 9.992314 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308622 3.266093 0.000000 34 H 9.947884 2.613180 1.780647 0.000000 35 H 8.253539 3.059570 4.236407 4.734748 0.000000 36 H 9.986897 2.501909 4.709841 4.536120 1.776806 37 H 9.053699 2.480242 4.848698 4.879250 1.774771 38 H 8.676350 4.034271 2.581471 3.457316 3.469738 39 H 10.526386 4.294649 4.527796 4.586461 3.524160 40 H 13.934615 4.494933 6.149069 4.652551 6.469012 41 H 13.009061 5.783251 6.605273 6.127333 5.557052 42 H 11.772415 4.907617 3.594988 2.551402 6.828958 43 H 6.640983 5.149686 4.662032 5.370423 5.916744 44 H 10.962705 6.969926 4.761706 5.188189 7.111024 45 H 4.582913 6.844979 5.921289 7.079272 6.683487 46 H 4.601502 5.562990 4.406953 5.949169 3.821500 47 H 2.673087 8.957340 7.696129 9.110834 8.177069 48 H 2.675442 8.042482 6.624568 8.287300 6.081277 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679206 2.436524 0.000000 40 H 4.977238 6.168502 6.063166 4.950504 0.000000 41 H 4.501198 6.270267 4.793165 2.503316 4.298257 42 H 6.415369 7.181848 4.510658 5.360609 4.650400 43 H 6.817138 5.595814 6.657955 8.339780 9.342863 44 H 7.260023 8.336290 3.674930 4.696777 7.128560 45 H 7.993360 6.720310 7.462454 9.316098 11.186735 46 H 5.525651 4.944626 4.318890 5.993783 9.470373 47 H 9.725508 8.521617 8.810727 10.751668 13.286375 48 H 7.841990 7.221317 6.389044 8.062055 11.900620 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478929 7.598378 0.000000 44 H 5.837696 4.163681 9.288351 0.000000 45 H 11.662573 9.221017 2.269555 10.095567 0.000000 46 H 8.469985 7.912867 4.787379 7.344758 4.295206 47 H 13.207964 11.094235 4.716707 11.240002 2.456076 48 H 10.513074 10.057222 6.343987 8.868958 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383798796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 398. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 398. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1307 825. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000128 -0.000001153 -0.000000558 2 9 0.000000068 -0.000000850 -0.000000206 3 9 0.000000087 0.000000178 -0.000000147 4 8 -0.000000071 0.000000402 0.000000179 5 7 0.000000080 -0.000000520 0.000001007 6 7 0.000000098 -0.000000174 -0.000000339 7 7 -0.000000262 -0.000000017 0.000000903 8 7 -0.000000218 -0.000000617 0.000001338 9 7 -0.000000050 0.000001054 0.000000131 10 6 0.000000023 -0.000000026 -0.000000053 11 6 0.000000071 -0.000000146 -0.000000474 12 6 0.000000002 -0.000000459 0.000000384 13 6 0.000000064 0.000000047 -0.000000044 14 6 0.000000149 0.000000301 -0.000000874 15 6 0.000000191 -0.000000097 -0.000000578 16 6 -0.000000029 -0.000000379 -0.000000205 17 6 -0.000000079 0.000000464 -0.000000000 18 6 0.000000000 -0.000000239 -0.000000582 19 6 0.000000100 -0.000000342 -0.000000180 20 6 -0.000000022 0.000000523 0.000000015 21 6 -0.000000190 -0.000000402 0.000001055 22 6 0.000000142 -0.000000617 -0.000000551 23 6 -0.000000084 0.000000104 -0.000000186 24 6 0.000000019 -0.000000014 -0.000000282 25 6 -0.000000200 0.000000302 0.000001762 26 6 -0.000000021 -0.000000220 -0.000000336 27 6 -0.000000053 0.000000477 -0.000000096 28 6 0.000000061 0.000000039 -0.000000152 29 6 -0.000000152 0.000000751 -0.000000030 30 6 -0.000000013 0.000000554 -0.000000084 31 6 -0.000000063 0.000000827 0.000000060 32 1 0.000000131 -0.000000462 -0.000000663 33 1 -0.000000006 -0.000000443 0.000000412 34 1 0.000000041 -0.000000794 0.000000236 35 1 0.000000041 0.000000607 -0.000000726 36 1 0.000000085 0.000000415 -0.000000900 37 1 0.000000148 0.000000202 -0.000001239 38 1 -0.000000148 0.000000433 0.000000517 39 1 -0.000000058 0.000000806 0.000000123 40 1 0.000000083 -0.000000662 -0.000000326 41 1 -0.000000082 0.000000880 0.000000069 42 1 -0.000000019 -0.000001050 0.000000977 43 1 0.000000183 -0.000001029 -0.000000499 44 1 -0.000000242 0.000000225 0.000001799 45 1 0.000000103 -0.000000558 -0.000000453 46 1 -0.000000001 0.000000641 -0.000000052 47 1 0.000000056 -0.000000093 -0.000000259 48 1 -0.000000092 0.000001131 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000498 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 0.000000049 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= 3.14D-11 DEPred=-1.24D-11 R=-2.54D+00 Trust test=-2.54D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-4.15654278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 -0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 0.00000 0.00000 0.00000 0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 0.00000 0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07318 -0.00000 0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A73 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00645 0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.12352 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 -0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00073 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99324 -0.00000 0.00000 -0.00000 -0.00000 -0.99325 D11 1.09057 0.00000 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0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.203399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735720 2.573462 2 9 0 -3.567716 -1.080795 1.756224 3 9 0 -7.015166 -1.102652 -1.407332 4 8 0 -0.869541 0.254832 -1.276630 5 7 0 -2.101410 2.039942 0.701053 6 7 0 1.542115 -1.029970 0.243578 7 7 0 -1.792104 2.733223 -0.416294 8 7 0 -3.458182 3.759793 0.705534 9 7 0 8.625532 0.996982 -1.659492 10 6 0 -1.554067 -0.222830 -0.148141 11 6 0 -0.890936 -1.577610 0.259578 12 6 0 -1.412762 0.801642 1.002530 13 6 0 -3.035295 -0.462274 -0.472182 14 6 0 -0.803688 -2.531199 -0.935091 15 6 0 0.471256 -1.400491 0.875065 16 6 0 -3.968251 -0.876541 0.479097 17 6 0 -3.517113 -0.278015 -1.770391 18 6 0 2.642940 -0.980770 1.068928 19 6 0 -5.306172 -1.098196 0.197460 20 6 0 -4.851311 -0.488163 -2.104648 21 6 0 -3.097130 2.664161 1.351998 22 6 0 2.394493 -1.330958 2.373639 23 6 0 -5.726275 -0.895027 -1.109085 24 6 0 3.935802 -0.567074 0.504065 25 6 0 -2.635845 3.752549 -0.368693 26 6 0 5.120706 -0.612715 1.253606 27 6 0 3.993192 -0.111764 -0.821300 28 6 0 6.326433 -0.211330 0.702656 29 6 0 5.194615 0.291297 -1.382629 30 6 0 6.371498 0.245307 -0.622804 31 6 0 7.614122 0.659718 -1.195122 32 1 0 -1.539170 -2.019390 1.023189 33 1 0 -0.350881 1.020549 1.141928 34 1 0 -1.825743 0.413262 1.933565 35 1 0 -0.142110 -2.116933 -1.697046 36 1 0 -1.792075 -2.691360 -1.373484 37 1 0 -0.407296 -3.498352 -0.614839 38 1 0 -1.043315 1.214368 -1.337379 39 1 0 -2.808358 0.031738 -2.530126 40 1 0 -5.993345 -1.417626 0.971685 41 1 0 -5.213279 -0.341968 -3.116036 42 1 0 -3.514930 2.294121 2.278043 43 1 0 3.077214 -1.367813 3.210359 44 1 0 -2.648506 4.514069 -1.136246 45 1 0 5.108010 -0.972559 2.277365 46 1 0 3.076935 -0.078979 -1.400275 47 1 0 7.237934 -0.251483 1.289549 48 1 0 5.229505 0.643820 -2.408110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434425 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623873 4.273436 6.295121 0.000000 5 N 5.083536 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329264 8.715380 3.126953 4.786326 7 N 5.943741 4.734910 6.555644 2.780957 1.350842 8 N 7.164160 4.954518 6.384333 4.786940 2.190603 9 N 9.356668 12.831975 15.783012 9.531725 11.033006 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840160 12 C 3.680471 2.958961 6.389108 2.405964 1.448624 13 C 5.015977 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121492 6.391104 2.807660 5.025572 15 C 1.752094 4.146316 7.832277 3.027809 4.299473 16 C 5.225332 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745427 3.672218 18 C 2.539673 6.249370 9.971245 4.400668 5.636390 19 C 6.528654 2.335011 2.344363 4.866963 4.513537 20 C 7.397163 4.111588 2.355019 4.134265 4.671748 21 C 5.965250 3.795991 6.095391 4.204367 1.343442 22 C 1.713746 5.999310 10.143449 5.147146 5.862905 23 C 7.489792 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624604 11.129419 5.190156 6.579002 25 C 7.083943 5.361425 6.620438 4.022214 2.088780 26 C 4.709848 8.715527 12.433826 6.560320 7.713681 27 C 4.973597 8.046737 11.068389 4.897743 6.640148 28 C 6.084224 9.988001 13.536793 7.477762 8.723346 29 C 6.292200 9.408160 12.289119 6.065192 7.786621 30 C 6.770532 10.305644 13.477212 7.270503 8.761477 31 C 8.196128 11.695013 14.736588 8.493710 9.994601 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292278 3.891148 7.444421 2.589354 2.073134 34 H 3.408390 2.301766 6.355289 3.353323 2.059409 35 H 4.377547 4.973271 6.953531 2.516183 5.183565 36 H 4.786381 3.942321 5.459470 3.088770 5.175385 37 H 3.819859 4.631929 7.073285 3.839014 5.939216 38 H 5.213676 4.605513 6.405971 0.977034 2.440562 39 H 6.462998 4.493011 4.499415 2.319490 3.869520 40 H 6.929780 2.571504 2.608266 5.839984 5.212982 41 H 8.352816 5.195446 2.597134 4.754750 5.470594 42 H 5.868738 3.415427 6.113240 4.877754 2.132966 43 H 2.449011 6.808229 11.101780 6.192167 6.687866 44 H 8.019498 6.365048 7.119604 4.617957 3.129902 45 H 4.442809 8.692038 12.671437 7.061763 7.970926 46 H 4.898034 7.424184 10.143888 3.962498 5.976676 47 H 6.786612 10.847471 14.530950 8.518966 9.634329 48 H 7.114954 9.884689 12.409016 6.215297 8.084452 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939612 2.255696 0.000000 9 N 7.609534 10.634247 12.619137 0.000000 10 C 3.223549 2.977720 4.496188 10.363222 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558386 2.426513 3.608686 10.387101 1.547112 13 C 4.667685 3.429263 4.403601 11.811606 1.535048 14 C 3.024193 5.381473 7.022433 10.093711 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517531 4.309030 4.669800 12.910733 2.578575 17 C 5.497027 3.725157 4.736832 12.209904 2.547212 18 C 1.376749 5.972373 7.734901 6.866381 4.435156 19 C 6.848783 5.234992 5.222382 14.210223 3.868332 20 C 6.832541 4.752538 5.280441 13.565733 3.843193 21 C 6.033059 2.198800 1.322379 12.217584 3.600858 22 C 2.313937 6.467526 7.934238 7.778901 4.814401 23 C 7.394417 5.396468 5.486751 14.486442 4.333887 24 C 2.451910 6.674423 8.569327 5.396371 5.539182 25 C 6.379868 1.324081 1.352869 11.665245 4.125836 26 C 3.741734 7.859441 9.644509 4.833329 6.831509 27 C 2.825746 6.459692 8.534820 4.836368 5.589058 28 C 4.875512 8.708219 10.559760 3.510786 7.926303 29 C 4.210825 7.463983 9.553104 3.513664 6.879898 30 C 5.069505 8.536788 10.523246 2.592375 7.953555 31 C 6.464841 9.663492 11.654136 1.162900 9.269884 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931739 2.727349 4.165240 9.403430 2.158223 34 H 4.035027 3.302301 3.920739 11.067065 2.193609 35 H 2.790005 5.280797 7.162726 9.304270 2.824952 36 H 4.061026 5.508386 6.979657 11.054963 2.766180 37 H 3.260367 6.386676 7.983230 10.143535 3.501704 38 H 3.771065 1.927694 4.060082 9.676654 1.934087 39 H 5.267568 3.577581 4.978973 11.507543 2.704053 40 H 7.580474 6.066833 5.770923 15.048754 4.731674 41 H 7.575996 5.333840 5.874454 13.979521 4.713006 42 H 6.384539 3.228064 2.150396 12.828780 4.008291 43 H 3.357448 7.326757 8.676284 7.751874 5.834319 44 H 7.085308 2.103133 2.148642 11.821490 4.961085 45 H 4.105508 8.282524 9.911886 5.634794 7.129408 46 H 2.441784 5.708260 7.866280 5.657898 4.799449 47 H 5.843154 9.662295 11.438458 3.490120 8.908820 48 H 4.840441 7.591832 9.740635 3.495447 7.202458 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430589 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620228 6.122288 5.429755 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071456 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543373 7.039903 5.328388 3.582639 25 C 5.643583 3.476210 4.234974 6.569862 6.144496 26 C 6.169194 6.689518 8.337946 6.600714 4.730885 27 C 5.212648 5.777975 7.045876 5.373702 4.116128 28 C 7.358903 7.810965 9.438495 7.674805 5.977201 29 C 6.574465 7.043214 8.314337 6.644277 5.501768 30 C 7.539533 7.971569 9.434570 7.699987 6.305959 31 C 8.913910 9.291633 10.732735 9.006058 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465573 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235992 3.112286 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745173 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154346 5.089975 3.427464 5.639893 6.465346 41 H 5.621764 5.719647 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923200 6.399904 5.613215 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035333 7.285576 6.982858 45 H 6.358058 6.877025 8.610101 6.906331 4.863030 46 H 4.554668 5.167818 6.194161 4.614002 3.703125 47 H 8.300481 8.719289 10.425324 8.649498 6.876042 48 H 7.036413 7.468405 8.560268 6.974951 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819227 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749317 4.310696 6.805443 4.513110 4.996268 22 C 6.654344 7.295805 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797606 1.470274 9.262299 9.166513 25 C 4.891066 4.357389 7.234407 5.566050 5.089741 26 C 9.125712 9.157976 2.511752 10.491470 10.523047 27 C 8.103116 7.571862 2.480184 9.406864 8.945048 28 C 10.318576 10.149671 3.780782 11.677297 11.528207 29 C 9.422738 8.738918 3.760231 10.709524 10.101955 30 C 10.458639 9.968724 4.274034 11.783285 11.343953 31 C 11.803155 11.185467 5.703488 13.113487 12.551170 32 H 2.739084 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601884 5.471381 5.750681 34 H 2.892993 4.130120 4.760257 4.172763 5.125797 35 H 4.573131 3.844170 4.086317 5.594150 4.999560 36 H 3.385464 2.992912 5.344236 4.165923 3.840261 37 H 4.555325 4.623509 4.298515 5.515393 5.570461 38 H 4.028242 2.921367 4.919088 5.086809 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673527 4.796427 7.078576 4.364079 5.360503 43 H 7.572300 8.335508 2.219037 8.912431 9.585645 44 H 5.780115 4.911282 7.940747 6.351337 5.550899 45 H 9.253189 9.552983 2.745352 10.620593 10.891499 46 H 7.335039 6.607426 2.664309 8.594652 7.969984 47 H 11.252827 11.181905 4.657736 12.619991 12.558918 48 H 9.759415 8.818152 4.628111 10.992002 10.148710 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063314 8.846823 0.000000 24 C 7.786013 2.540563 9.801302 0.000000 25 C 2.087618 7.659422 5.630178 7.912483 0.000000 26 C 8.847623 3.033576 11.104909 1.402816 9.047181 27 C 7.918437 3.774905 9.755222 1.402566 7.686475 28 C 9.873887 4.416549 12.207277 2.425100 9.858122 29 C 9.047746 4.958018 10.988541 2.425083 8.621162 30 C 9.970236 5.223012 12.161124 2.803999 9.669413 31 C 11.190913 6.628980 13.430965 4.233473 10.738269 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207409 3.818871 6.134440 4.615524 3.868703 34 H 2.649754 4.587631 5.116980 6.016637 4.136122 35 H 6.394347 4.860308 5.746446 4.886341 6.514143 36 H 6.149230 5.780915 4.332972 6.391115 6.576132 37 H 7.005727 4.634503 5.942484 5.357876 7.589637 38 H 3.681413 5.662938 5.141184 5.599648 3.149106 39 H 4.699354 7.278291 3.375277 7.419473 4.306506 40 H 5.019331 8.504635 2.161953 9.976476 6.308734 41 H 5.786037 9.433601 2.144037 9.841823 5.563823 42 H 1.081225 6.933370 5.151053 8.175992 3.147224 43 H 7.604791 1.080540 9.817461 2.949981 8.465623 44 H 3.132855 8.480299 6.223482 8.477130 1.081300 45 H 9.022548 2.738776 11.351467 2.164044 9.449634 46 H 7.295129 4.034304 8.845746 2.145320 6.955618 47 H 10.738642 5.079315 13.199936 3.408909 10.783022 48 H 9.356978 5.899336 11.139328 3.408914 8.699836 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711242 4.899731 6.804191 6.136589 6.993258 34 H 7.054653 6.459484 8.268206 7.765143 8.588247 35 H 6.218220 4.678500 7.157650 5.863367 7.011510 36 H 7.681726 6.358344 8.739055 7.596721 8.708126 37 H 6.509747 5.556609 7.608115 6.806787 7.743842 38 H 6.931565 5.233676 7.778660 6.306020 7.511933 39 H 8.809200 7.014397 9.693006 8.088986 9.378339 40 H 11.146726 10.229907 12.381618 11.560003 12.577642 41 H 11.223116 9.490939 12.155840 10.570241 11.864575 42 H 9.169154 8.471488 10.276749 9.657536 10.504952 43 H 2.928296 4.320990 4.264206 5.322742 5.305432 44 H 9.610201 8.099979 10.308273 8.911063 9.992318 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308626 3.266092 0.000000 34 H 9.947888 2.613179 1.780647 0.000000 35 H 8.253536 3.059570 4.236408 4.734748 0.000000 36 H 9.986895 2.501909 4.709841 4.536120 1.776806 37 H 9.053697 2.480242 4.848698 4.879249 1.774771 38 H 8.676352 4.034271 2.581471 3.457317 3.469740 39 H 10.526380 4.294650 4.527794 4.586462 3.524157 40 H 13.934618 4.494937 6.149072 4.652555 6.469012 41 H 13.009055 5.783253 6.605272 6.127336 5.557048 42 H 11.772423 4.907613 3.594990 2.551402 6.828957 43 H 6.640985 5.149686 4.662029 5.370421 5.916744 44 H 10.962710 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844985 5.921249 7.079240 6.683510 46 H 4.601503 5.562985 4.407003 5.949205 3.821464 47 H 2.673087 8.957343 7.696101 9.110811 8.177085 48 H 2.675442 8.042479 6.624606 8.287329 6.081252 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128244 4.679204 2.436521 0.000000 40 H 4.977238 6.168503 6.063165 4.950504 0.000000 41 H 4.501196 6.270265 4.793162 2.503316 4.298256 42 H 6.415364 7.181845 4.510657 5.360608 4.650395 43 H 6.817138 5.595815 6.657953 8.339777 9.342869 44 H 7.260025 8.336293 3.674931 4.696781 7.128557 45 H 7.993382 6.720348 7.462428 9.316087 11.186733 46 H 5.525623 4.944582 4.318931 5.993788 9.470383 47 H 9.725524 8.521643 8.810707 10.751656 13.286372 48 H 7.841968 7.221284 6.389074 8.062057 11.900628 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598377 0.000000 44 H 5.837699 4.163681 9.288347 0.000000 45 H 11.662566 9.220971 2.269546 10.095513 0.000000 46 H 8.469985 7.912921 4.787384 7.344826 4.295206 47 H 13.207955 11.094202 4.716704 11.239958 2.456076 48 H 10.513072 10.057270 6.343991 8.869020 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381583239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2459 716. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2281 79. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 -0.000000699 -0.000000639 2 9 0.000000133 -0.000000811 -0.000000323 3 9 -0.000000049 0.000000151 -0.000000189 4 8 -0.000000019 0.000000425 0.000000131 5 7 -0.000000212 -0.000000272 0.000000703 6 7 0.000000054 0.000000156 -0.000000358 7 7 -0.000000020 0.000000174 0.000001245 8 7 -0.000000048 -0.000000289 0.000001665 9 7 -0.000000149 0.000001031 0.000000176 10 6 0.000000010 -0.000000033 0.000000032 11 6 0.000000097 -0.000000143 -0.000000562 12 6 -0.000000009 -0.000000457 0.000000364 13 6 -0.000000026 -0.000000007 -0.000000014 14 6 0.000000038 0.000000306 -0.000000866 15 6 0.000000027 -0.000000495 -0.000000469 16 6 0.000000112 -0.000000396 -0.000000084 17 6 -0.000000048 0.000000482 0.000000001 18 6 0.000000142 -0.000000288 -0.000000287 19 6 -0.000000002 -0.000000342 -0.000000281 20 6 -0.000000066 0.000000531 -0.000000016 21 6 -0.000000097 -0.000000817 0.000001144 22 6 0.000000143 -0.000000879 -0.000000564 23 6 0.000000102 0.000000131 -0.000000065 24 6 0.000000009 0.000000020 -0.000000292 25 6 -0.000000291 -0.000000288 0.000001283 26 6 0.000000110 -0.000000200 -0.000000351 27 6 0.000000008 0.000000512 -0.000000115 28 6 -0.000000007 0.000000062 -0.000000274 29 6 -0.000000020 0.000000771 0.000000016 30 6 -0.000000069 0.000000531 -0.000000030 31 6 -0.000000037 0.000000821 0.000000042 32 1 0.000000103 -0.000000456 -0.000000657 33 1 -0.000000040 -0.000000444 0.000000427 34 1 0.000000008 -0.000000827 0.000000260 35 1 0.000000070 0.000000625 -0.000000761 36 1 0.000000086 0.000000407 -0.000000913 37 1 0.000000161 0.000000197 -0.000001243 38 1 -0.000000075 0.000000453 0.000000516 39 1 -0.000000090 0.000000772 0.000000130 40 1 0.000000113 -0.000000663 -0.000000300 41 1 -0.000000066 0.000000885 0.000000057 42 1 -0.000000084 -0.000001008 0.000001001 43 1 0.000000137 -0.000001043 -0.000000595 44 1 -0.000000276 0.000000317 0.000001766 45 1 0.000000120 -0.000000603 -0.000000472 46 1 -0.000000057 0.000000677 -0.000000108 47 1 0.000000044 -0.000000126 -0.000000256 48 1 -0.000000114 0.000001147 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001766 RMS 0.000000497 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 0.000000038 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -3.27D-11 DEPred=-1.20D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.56573060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 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 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 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 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.123884D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735713 2.573464 2 9 0 -3.567711 -1.080795 1.756225 3 9 0 -7.015168 -1.102656 -1.407324 4 8 0 -0.869542 0.254830 -1.276634 5 7 0 -2.101410 2.039943 0.701047 6 7 0 1.542115 -1.029967 0.243579 7 7 0 -1.792104 2.733221 -0.416302 8 7 0 -3.458180 3.759796 0.705526 9 7 0 8.625533 0.996983 -1.659488 10 6 0 -1.554068 -0.222830 -0.148143 11 6 0 -0.890935 -1.577609 0.259577 12 6 0 -1.412762 0.801644 1.002526 13 6 0 -3.035296 -0.462275 -0.472182 14 6 0 -0.803687 -2.531199 -0.935091 15 6 0 0.471256 -1.400489 0.875066 16 6 0 -3.968249 -0.876542 0.479099 17 6 0 -3.517116 -0.278018 -1.770391 18 6 0 2.642940 -0.980769 1.068930 19 6 0 -5.306171 -1.098199 0.197465 20 6 0 -4.851314 -0.488167 -2.104645 21 6 0 -3.097129 2.664164 1.351992 22 6 0 2.394492 -1.330956 2.373640 23 6 0 -5.726276 -0.895031 -1.109079 24 6 0 3.935802 -0.567073 0.504067 25 6 0 -2.635846 3.752547 -0.368704 26 6 0 5.120710 -0.612734 1.253602 27 6 0 3.993189 -0.111744 -0.821292 28 6 0 6.326437 -0.211349 0.702652 29 6 0 5.194613 0.291317 -1.382620 30 6 0 6.371498 0.245308 -0.622801 31 6 0 7.614123 0.659719 -1.195118 32 1 0 -1.539170 -2.019389 1.023189 33 1 0 -0.350881 1.020550 1.141924 34 1 0 -1.825743 0.413265 1.933562 35 1 0 -0.142109 -2.116934 -1.697046 36 1 0 -1.792073 -2.691361 -1.373484 37 1 0 -0.407294 -3.498351 -0.614838 38 1 0 -1.043315 1.214366 -1.337383 39 1 0 -2.808362 0.031734 -2.530128 40 1 0 -5.993342 -1.417628 0.971692 41 1 0 -5.213285 -0.341973 -3.116032 42 1 0 -3.514928 2.294127 2.278039 43 1 0 3.077213 -1.367809 3.210361 44 1 0 -2.648508 4.514065 -1.136258 45 1 0 5.108016 -0.972596 2.277355 46 1 0 3.076930 -0.078945 -1.400263 47 1 0 7.237940 -0.251518 1.289541 48 1 0 5.229501 0.643855 -2.408096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623873 4.273435 6.295123 0.000000 5 N 5.083534 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329260 8.715380 3.126954 4.786325 7 N 5.943738 4.734911 6.555645 2.780956 1.350842 8 N 7.164157 4.954522 6.384335 4.786940 2.190602 9 N 9.356667 12.831970 15.783016 9.531726 11.033005 10 C 3.868398 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680469 2.958960 6.389106 2.405964 1.448624 13 C 5.015974 2.373148 4.138110 2.419064 2.917140 14 C 3.915306 4.121490 6.391106 2.807658 5.025572 15 C 1.752094 4.146311 7.832275 3.027809 4.299472 16 C 5.225327 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249365 9.971245 4.400670 5.636390 19 C 6.528648 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965247 3.795994 6.095391 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147148 5.862906 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624600 11.129420 5.190159 6.579002 25 C 7.083941 5.361426 6.620437 4.022212 2.088780 26 C 4.709848 8.715525 12.433828 6.560325 7.713691 27 C 4.973597 8.046730 11.068390 4.897741 6.640137 28 C 6.084225 9.987999 13.536796 7.477767 8.723355 29 C 6.292200 9.408154 12.289122 6.065190 7.786611 30 C 6.770532 10.305639 13.477214 7.270505 8.761476 31 C 8.196128 11.695009 14.736592 8.493712 9.994601 32 H 2.772038 2.352293 6.060887 3.302977 4.110726 33 H 3.292275 3.891146 7.444420 2.589355 2.073134 34 H 3.408387 2.301763 6.355286 3.353323 2.059409 35 H 4.377548 4.973270 6.953533 2.516181 5.183564 36 H 4.786382 3.942320 5.459473 3.088768 5.175385 37 H 3.819861 4.631927 7.073286 3.839013 5.939216 38 H 5.213675 4.605513 6.405974 0.977035 2.440561 39 H 6.462999 4.493011 4.499415 2.319492 3.869519 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470592 42 H 5.868735 3.415432 6.113241 4.877755 2.132966 43 H 2.449011 6.808223 11.101777 6.192169 6.687867 44 H 8.019496 6.365050 7.119604 4.617955 3.129902 45 H 4.442810 8.692038 12.671438 7.061770 7.970945 46 H 4.898033 7.424176 10.143889 3.962490 5.976655 47 H 6.786612 10.847470 14.530953 8.518973 9.634344 48 H 7.114954 9.884681 12.409019 6.215293 8.084435 6 7 8 9 10 6 N 0.000000 7 N 5.070902 0.000000 8 N 6.939610 2.255696 0.000000 9 N 7.609533 10.634246 12.619135 0.000000 10 C 3.223549 2.977719 4.496188 10.363222 0.000000 11 C 2.493973 4.455578 5.939487 10.043630 1.562500 12 C 3.558384 2.426513 3.608685 10.387100 1.547111 13 C 4.667685 3.429263 4.403602 11.811607 1.535048 14 C 3.024193 5.381471 7.022434 10.093711 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517529 4.309030 4.669804 12.910732 2.578574 17 C 5.497029 3.725156 4.736832 12.209908 2.547213 18 C 1.376749 5.972374 7.734901 6.866381 4.435156 19 C 6.848781 5.234993 5.222385 14.210223 3.868332 20 C 6.832543 4.752537 5.280442 13.565738 3.843193 21 C 6.033057 2.198800 1.322379 12.217582 3.600858 22 C 2.313937 6.467527 7.934239 7.778900 4.814402 23 C 7.394417 5.396468 5.486753 14.486445 4.333887 24 C 2.451910 6.674424 8.569327 5.396371 5.539183 25 C 6.379866 1.324081 1.352869 11.665244 4.125835 26 C 3.741733 7.859452 9.644520 4.833329 6.831513 27 C 2.825747 6.459680 8.534805 4.836368 5.589054 28 C 4.875512 8.708229 10.559770 3.510786 7.926306 29 C 4.210826 7.463972 9.553090 3.513664 6.879896 30 C 5.069505 8.536788 10.523244 2.592375 7.953556 31 C 6.464841 9.663492 11.654133 1.162900 9.269885 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931737 2.727349 4.165239 9.403429 2.158223 34 H 4.035026 3.302301 3.920739 11.067064 2.193609 35 H 2.790006 5.280795 7.162725 9.304270 2.824952 36 H 4.061027 5.508384 6.979658 11.054963 2.766180 37 H 3.260368 6.386675 7.983230 10.143535 3.501704 38 H 3.771064 1.927692 4.060082 9.676654 1.934087 39 H 5.267572 3.577579 4.978972 11.507549 2.704054 40 H 7.580472 6.066834 5.770927 15.048753 4.731673 41 H 7.575998 5.333839 5.874453 13.979528 4.713006 42 H 6.384537 3.228064 2.150396 12.828776 4.008292 43 H 3.357448 7.326758 8.676284 7.751873 5.834320 44 H 7.085307 2.103133 2.148642 11.821490 4.961083 45 H 4.105506 8.282543 9.911907 5.634794 7.129414 46 H 2.441786 5.708236 7.866254 5.657898 4.799442 47 H 5.843153 9.662311 11.438475 3.490120 8.908825 48 H 4.840441 7.591813 9.740612 3.495447 7.202453 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840870 4.487818 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430589 5.906456 4.277752 2.220352 19 C 4.441621 4.406377 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904416 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574180 6.191600 4.755695 2.439139 23 C 5.071455 5.093524 2.798980 5.190299 6.526999 24 C 4.937444 5.543373 7.039904 5.328388 3.582639 25 C 5.643582 3.476210 4.234973 6.569860 6.144495 26 C 6.169193 6.689526 8.337949 6.600709 4.730885 27 C 5.212649 5.777967 7.045875 5.373707 4.116128 28 C 7.358902 7.810972 9.438497 7.674801 5.977201 29 C 6.574465 7.043207 8.314337 6.644281 5.501769 30 C 7.539533 7.971569 9.434571 7.699987 6.305959 31 C 8.913910 9.291632 10.732736 9.006058 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163328 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154343 5.089973 3.427464 5.639892 6.465342 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613215 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285573 6.982857 45 H 6.358057 6.877039 8.610105 6.906322 4.863029 46 H 4.554670 5.167801 6.194157 4.614014 3.703126 47 H 8.300479 8.719299 10.425328 8.649491 6.876041 48 H 7.036414 7.468393 8.560265 6.974960 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819230 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310696 6.805443 4.513111 4.996268 22 C 6.654341 7.295806 1.373546 8.005631 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797609 1.470274 9.262298 9.166516 25 C 4.891066 4.357387 7.234408 5.566050 5.089739 26 C 9.125712 9.157980 2.511752 10.491470 10.523051 27 C 8.103113 7.571864 2.480184 9.406862 8.945051 28 C 10.318576 10.149676 3.780782 11.677297 11.528211 29 C 9.422735 8.738921 3.760231 10.709523 10.101958 30 C 10.458638 9.968728 4.274034 11.783285 11.343957 31 C 11.803154 11.185472 5.703488 13.113487 12.551175 32 H 2.739080 3.840408 4.309393 3.964935 4.806067 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892990 4.130118 4.760257 4.172760 5.125794 35 H 4.573131 3.844172 4.086318 5.594151 4.999563 36 H 3.385465 2.992914 5.344236 4.165924 3.840262 37 H 4.555325 4.623510 4.298514 5.515393 5.570462 38 H 4.028243 2.921369 4.919089 5.086811 4.241245 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841984 2.166063 8.924250 3.399966 1.084112 42 H 3.673530 4.796428 7.078575 4.364082 5.360503 43 H 7.572296 8.335509 2.219036 8.912427 9.585645 44 H 5.780116 4.911280 7.940748 6.351338 5.550897 45 H 9.253191 9.552988 2.745352 10.620593 10.891503 46 H 7.335034 6.607426 2.664310 8.594649 7.969986 47 H 11.252828 11.181910 4.657736 12.619993 12.558924 48 H 9.759411 8.818153 4.628111 10.992000 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063315 8.846821 0.000000 24 C 7.786012 2.540563 9.801303 0.000000 25 C 2.087619 7.659423 5.630177 7.912484 0.000000 26 C 8.847633 3.033577 11.104911 1.402816 9.047194 27 C 7.918424 3.774904 9.755223 1.402566 7.686462 28 C 9.873895 4.416549 12.207280 2.425100 9.858133 29 C 9.047734 4.958018 10.988542 2.425083 8.621150 30 C 9.970234 5.223011 12.161126 2.803999 9.669413 31 C 11.190911 6.628979 13.430968 4.233473 10.738269 32 H 4.946819 4.215609 4.831419 5.688060 6.037823 33 H 3.207409 3.818872 6.134438 4.615524 3.868704 34 H 2.649754 4.587632 5.116977 6.016637 4.136121 35 H 6.394346 4.860308 5.746448 4.886341 6.514140 36 H 6.149231 5.780915 4.332974 6.391115 6.576130 37 H 7.005728 4.634502 5.942484 5.357875 7.589635 38 H 3.681413 5.662939 5.141186 5.599649 3.149104 39 H 4.699354 7.278294 3.375277 7.419478 4.306502 40 H 5.019333 8.504630 2.161953 9.976473 6.308736 41 H 5.786036 9.433603 2.144037 9.841828 5.563820 42 H 1.081225 6.933370 5.151054 8.175991 3.147224 43 H 7.604791 1.080540 9.817459 2.949981 8.465625 44 H 3.132855 8.480301 6.223481 8.477132 1.081300 45 H 9.022567 2.738778 11.351468 2.164044 9.449656 46 H 7.295105 4.034303 8.845746 2.145321 6.955592 47 H 10.738657 5.079315 13.199939 3.408909 10.783041 48 H 9.356958 5.899335 11.139329 3.408914 8.699814 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711252 4.899720 6.804198 6.136580 6.993257 34 H 7.054660 6.459476 8.268212 7.765136 8.588246 35 H 6.218215 4.678507 7.157646 5.863373 7.011510 36 H 7.681721 6.358349 8.739051 7.596726 8.708126 37 H 6.509737 5.556617 7.608107 6.806794 7.743841 38 H 6.931573 5.233670 7.778667 6.306014 7.511935 39 H 8.809207 7.014400 9.693013 8.088990 9.378345 40 H 11.146725 10.229904 12.381617 11.560001 12.577641 41 H 11.223121 9.490943 12.155846 10.570246 11.864581 42 H 9.169163 8.471475 10.276756 9.657524 10.504949 43 H 2.928298 4.320988 4.264207 5.322740 5.305431 44 H 9.610216 8.099966 10.308286 8.911051 9.992319 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308625 3.266093 0.000000 34 H 9.947887 2.613180 1.780647 0.000000 35 H 8.253537 3.059570 4.236407 4.734748 0.000000 36 H 9.986896 2.501908 4.709841 4.536120 1.776806 37 H 9.053696 2.480242 4.848698 4.879250 1.774771 38 H 8.676353 4.034271 2.581471 3.457316 3.469739 39 H 10.526386 4.294649 4.527796 4.586461 3.524160 40 H 13.934617 4.494933 6.149069 4.652552 6.469012 41 H 13.009061 5.783251 6.605273 6.127333 5.557052 42 H 11.772420 4.907616 3.594989 2.551402 6.828957 43 H 6.640984 5.149686 4.662030 5.370421 5.916745 44 H 10.962711 6.969926 4.761706 5.188189 7.111024 45 H 4.582913 6.844982 5.921266 7.079253 6.683501 46 H 4.601502 5.562987 4.406983 5.949190 3.821478 47 H 2.673087 8.957342 7.696113 9.110821 8.177078 48 H 2.675442 8.042480 6.624591 8.287318 6.081261 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679206 2.436524 0.000000 40 H 4.977239 6.168502 6.063166 4.950504 0.000000 41 H 4.501198 6.270267 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510657 5.360608 4.650398 43 H 6.817138 5.595815 6.657955 8.339780 9.342863 44 H 7.260023 8.336290 3.674930 4.696777 7.128559 45 H 7.993373 6.720332 7.462440 9.316094 11.186731 46 H 5.525634 4.944599 4.318915 5.993789 9.470379 47 H 9.725517 8.521631 8.810717 10.751664 13.286372 48 H 7.841976 7.221295 6.389063 8.062061 11.900625 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478928 7.598376 0.000000 44 H 5.837696 4.163681 9.288349 0.000000 45 H 11.662571 9.220989 2.269550 10.095537 0.000000 46 H 8.469989 7.912899 4.787382 7.344799 4.295206 47 H 13.207962 11.094215 4.716706 11.239979 2.456076 48 H 10.513077 10.057251 6.343990 8.868997 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383416223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3516 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000192 -0.000001104 -0.000000645 2 9 0.000000057 -0.000000836 -0.000000262 3 9 0.000000023 0.000000168 -0.000000162 4 8 -0.000000105 0.000000419 0.000000174 5 7 0.000000003 -0.000000373 0.000000912 6 7 0.000000098 -0.000000175 -0.000000424 7 7 -0.000000318 -0.000000086 0.000000976 8 7 -0.000000342 -0.000000568 0.000001375 9 7 -0.000000103 0.000001036 0.000000157 10 6 0.000000008 -0.000000026 -0.000000012 11 6 0.000000083 -0.000000141 -0.000000499 12 6 -0.000000017 -0.000000404 0.000000379 13 6 0.000000011 0.000000028 -0.000000090 14 6 0.000000128 0.000000292 -0.000000875 15 6 0.000000068 -0.000000145 -0.000000463 16 6 0.000000037 -0.000000381 -0.000000167 17 6 -0.000000030 0.000000471 0.000000059 18 6 0.000000061 -0.000000235 -0.000000426 19 6 0.000000098 -0.000000340 -0.000000179 20 6 -0.000000024 0.000000526 -0.000000002 21 6 -0.000000053 -0.000000573 0.000001123 22 6 0.000000119 -0.000000646 -0.000000523 23 6 -0.000000031 0.000000109 -0.000000163 24 6 0.000000041 -0.000000013 -0.000000274 25 6 -0.000000019 0.000000227 0.000001696 26 6 -0.000000009 -0.000000212 -0.000000341 27 6 -0.000000051 0.000000472 -0.000000091 28 6 0.000000021 0.000000016 -0.000000098 29 6 -0.000000168 0.000000759 -0.000000066 30 6 -0.000000077 0.000000531 -0.000000047 31 6 0.000000097 0.000000882 -0.000000019 32 1 0.000000154 -0.000000466 -0.000000669 33 1 -0.000000023 -0.000000439 0.000000419 34 1 0.000000043 -0.000000797 0.000000221 35 1 0.000000046 0.000000611 -0.000000731 36 1 0.000000091 0.000000416 -0.000000900 37 1 0.000000151 0.000000198 -0.000001241 38 1 -0.000000117 0.000000436 0.000000509 39 1 -0.000000067 0.000000799 0.000000129 40 1 0.000000082 -0.000000664 -0.000000321 41 1 -0.000000084 0.000000881 0.000000060 42 1 -0.000000041 -0.000001024 0.000000972 43 1 0.000000160 -0.000001026 -0.000000541 44 1 -0.000000263 0.000000266 0.000001777 45 1 0.000000108 -0.000000565 -0.000000465 46 1 -0.000000025 0.000000651 -0.000000078 47 1 0.000000073 -0.000000095 -0.000000261 48 1 -0.000000084 0.000001142 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000496 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 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= 1.77D-11 DEPred=-4.12D-12 R=-4.30D+00 Trust test=-4.30D+00 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.18803613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01445 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12796 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-8.444537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735721 2.573460 2 9 0 -3.567715 -1.080799 1.756222 3 9 0 -7.015166 -1.102651 -1.407333 4 8 0 -0.869541 0.254836 -1.276629 5 7 0 -2.101411 2.039941 0.701057 6 7 0 1.542116 -1.029970 0.243576 7 7 0 -1.792105 2.733225 -0.416289 8 7 0 -3.458185 3.759792 0.705541 9 7 0 8.625535 0.996975 -1.659494 10 6 0 -1.554068 -0.222829 -0.148141 11 6 0 -0.890935 -1.577609 0.259575 12 6 0 -1.412763 0.801641 1.002532 13 6 0 -3.035295 -0.462273 -0.472182 14 6 0 -0.803687 -2.531195 -0.935096 15 6 0 0.471256 -1.400491 0.875063 16 6 0 -3.968251 -0.876542 0.479096 17 6 0 -3.517114 -0.278012 -1.770391 18 6 0 2.642940 -0.980770 1.068927 19 6 0 -5.306172 -1.098198 0.197459 20 6 0 -4.851311 -0.488159 -2.104648 21 6 0 -3.097132 2.664158 1.352003 22 6 0 2.394493 -1.330959 2.373638 23 6 0 -5.726275 -0.895026 -1.109085 24 6 0 3.935802 -0.567074 0.504065 25 6 0 -2.635847 3.752550 -0.368686 26 6 0 5.120704 -0.612698 1.253612 27 6 0 3.993196 -0.111782 -0.821306 28 6 0 6.326431 -0.211314 0.702661 29 6 0 5.194620 0.291277 -1.382636 30 6 0 6.371499 0.245304 -0.622805 31 6 0 7.614124 0.659713 -1.195123 32 1 0 -1.539169 -2.019392 1.023185 33 1 0 -0.350882 1.020548 1.141930 34 1 0 -1.825744 0.413259 1.933566 35 1 0 -0.142110 -2.116928 -1.697050 36 1 0 -1.792074 -2.691356 -1.373489 37 1 0 -0.407295 -3.498349 -0.614846 38 1 0 -1.043316 1.214372 -1.337376 39 1 0 -2.808359 0.031743 -2.530126 40 1 0 -5.993345 -1.417629 0.971684 41 1 0 -5.213280 -0.341962 -3.116036 42 1 0 -3.514932 2.294116 2.278048 43 1 0 3.077213 -1.367815 3.210358 44 1 0 -2.648508 4.514072 -1.136238 45 1 0 5.108005 -0.972526 2.277377 46 1 0 3.076942 -0.079010 -1.400286 47 1 0 7.237929 -0.251453 1.289560 48 1 0 5.229512 0.643785 -2.408122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623873 4.273436 6.295121 0.000000 5 N 5.083534 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126954 4.786328 7 N 5.943739 4.734910 6.555644 2.780957 1.350842 8 N 7.164158 4.954518 6.384332 4.786939 2.190603 9 N 9.356668 12.831976 15.783014 9.531727 11.033012 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840160 12 C 3.680469 2.958961 6.389108 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121492 6.391104 2.807659 5.025572 15 C 1.752094 4.146316 7.832276 3.027809 4.299473 16 C 5.225331 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249370 9.971246 4.400669 5.636391 19 C 6.528652 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965248 3.795991 6.095390 4.204367 1.343442 22 C 1.713746 5.999309 10.143448 5.147146 5.862904 23 C 7.489791 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624604 11.129420 5.190158 6.579003 25 C 7.083941 5.361425 6.620438 4.022214 2.088780 26 C 4.709848 8.715524 12.433825 6.560318 7.713674 27 C 4.973598 8.046740 11.068391 4.897749 6.640162 28 C 6.084225 9.987999 13.536793 7.477761 8.723341 29 C 6.292201 9.408164 12.289122 6.065197 7.786635 30 C 6.770533 10.305644 13.477213 7.270505 8.761481 31 C 8.196129 11.695014 14.736590 8.493712 9.994607 32 H 2.772038 2.352296 6.060889 3.302977 4.110726 33 H 3.292276 3.891148 7.444420 2.589354 2.073134 34 H 3.408388 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973271 6.953531 2.516182 5.183565 36 H 4.786382 3.942320 5.459471 3.088769 5.175385 37 H 3.819861 4.631929 7.073286 3.839014 5.939217 38 H 5.213675 4.605513 6.405972 0.977034 2.440562 39 H 6.462998 4.493011 4.499415 2.319490 3.869519 40 H 6.929779 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868737 3.415427 6.113239 4.877754 2.132966 43 H 2.449010 6.808228 11.101779 6.192167 6.687866 44 H 8.019496 6.365049 7.119604 4.617956 3.129902 45 H 4.442810 8.692034 12.671436 7.061759 7.970911 46 H 4.898034 7.424190 10.143891 3.962509 5.976700 47 H 6.786612 10.847467 14.530949 8.518963 9.634319 48 H 7.114955 9.884694 12.409019 6.215305 8.084472 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609534 10.634253 12.619145 0.000000 10 C 3.223550 2.977720 4.496187 10.363224 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558387 2.426513 3.608685 10.387105 1.547112 13 C 4.667685 3.429263 4.403600 11.811608 1.535048 14 C 3.024192 5.381473 7.022433 10.093709 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517531 4.309030 4.669801 12.910734 2.578575 17 C 5.497028 3.725157 4.736831 12.209906 2.547212 18 C 1.376750 5.972374 7.734902 6.866381 4.435156 19 C 6.848783 5.234993 5.222381 14.210224 3.868332 20 C 6.832542 4.752537 5.280440 13.565735 3.843193 21 C 6.033060 2.198800 1.322379 12.217591 3.600858 22 C 2.313936 6.467525 7.934237 7.778902 4.814400 23 C 7.394418 5.396468 5.486751 14.486444 4.333887 24 C 2.451910 6.674425 8.569330 5.396371 5.539183 25 C 6.379870 1.324081 1.352869 11.665252 4.125836 26 C 3.741735 7.859433 9.644500 4.833329 6.831507 27 C 2.825745 6.459707 8.534836 4.836369 5.589062 28 C 4.875513 8.708214 10.559754 3.510786 7.926302 29 C 4.210825 7.463998 9.553120 3.513664 6.879903 30 C 5.069505 8.536793 10.523251 2.592375 7.953557 31 C 6.464841 9.663497 11.654143 1.162900 9.269886 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931741 2.727349 4.165240 9.403435 2.158223 34 H 4.035028 3.302301 3.920739 11.067069 2.193609 35 H 2.790005 5.280797 7.162725 9.304268 2.824952 36 H 4.061026 5.508385 6.979656 11.054961 2.766180 37 H 3.260366 6.386676 7.983230 10.143532 3.501704 38 H 3.771066 1.927693 4.060082 9.676657 1.934087 39 H 5.267569 3.577580 4.978972 11.507545 2.704053 40 H 7.580474 6.066833 5.770923 15.048756 4.731674 41 H 7.575997 5.333840 5.874452 13.979523 4.713006 42 H 6.384541 3.228064 2.150396 12.828786 4.008291 43 H 3.357448 7.326756 8.676284 7.751875 5.834319 44 H 7.085310 2.103133 2.148642 11.821498 4.961084 45 H 4.105510 8.282508 9.911867 5.634794 7.129404 46 H 2.441782 5.708286 7.866307 5.657899 4.799458 47 H 5.843155 9.662285 11.438445 3.490120 8.908817 48 H 4.840439 7.591856 9.740661 3.495448 7.202464 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430590 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429755 22 C 3.914605 4.574178 6.191600 4.755696 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543374 7.039904 5.328388 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169195 6.689513 8.337945 6.600718 4.730886 27 C 5.212647 5.777986 7.045880 5.373695 4.116127 28 C 7.358904 7.810962 9.438494 7.674808 5.977202 29 C 6.574464 7.043224 8.314341 6.644270 5.501768 30 C 7.539533 7.971572 9.434571 7.699985 6.305959 31 C 8.913910 9.291637 10.732737 9.006057 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235993 3.112286 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621764 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923200 6.399904 5.613215 43 H 4.949479 5.453524 7.193322 5.796519 3.499383 44 H 6.491990 4.459096 5.035333 7.285575 6.982858 45 H 6.358061 6.877013 8.610098 6.906340 4.863032 46 H 4.554666 5.167836 6.194167 4.613989 3.703124 47 H 8.300482 8.719281 10.425322 8.649504 6.876043 48 H 7.036411 7.468420 8.560273 6.974941 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749317 4.310695 6.805444 4.513109 4.996267 22 C 6.654344 7.295805 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262299 9.166514 25 C 4.891066 4.357389 7.234408 5.566050 5.089740 26 C 9.125710 9.157975 2.511752 10.491468 10.523046 27 C 8.103119 7.571866 2.480184 9.406867 8.945051 28 C 10.318575 10.149671 3.780782 11.677296 11.528207 29 C 9.422741 8.738921 3.760231 10.709527 10.101958 30 C 10.458640 9.968725 4.274034 11.783286 11.343954 31 C 11.803156 11.185469 5.703488 13.113489 12.551172 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601885 5.471381 5.750681 34 H 2.892993 4.130120 4.760258 4.172763 5.125796 35 H 4.573131 3.844170 4.086318 5.594150 4.999560 36 H 3.385464 2.992913 5.344236 4.165923 3.840261 37 H 4.555325 4.623509 4.298515 5.515393 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924247 3.399966 1.084112 42 H 3.673527 4.796426 7.078577 4.364079 5.360502 43 H 7.572299 8.335508 2.219037 8.912430 9.585645 44 H 5.780116 4.911282 7.940747 6.351338 5.550898 45 H 9.253186 9.552982 2.745353 10.620590 10.891498 46 H 7.335044 6.607431 2.664309 8.594657 7.969989 47 H 11.252825 11.181903 4.657736 12.619990 12.558918 48 H 9.759420 8.818157 4.628111 10.992006 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063313 8.846822 0.000000 24 C 7.786015 2.540563 9.801303 0.000000 25 C 2.087619 7.659421 5.630178 7.912485 0.000000 26 C 8.847615 3.033576 11.104909 1.402817 9.047172 27 C 7.918452 3.774906 9.755225 1.402566 7.686491 28 C 9.873881 4.416549 12.207277 2.425100 9.858116 29 C 9.047760 4.958019 10.988543 2.425083 8.621179 30 C 9.970241 5.223012 12.161125 2.803999 9.669418 31 C 11.190919 6.628980 13.430967 4.233473 10.738275 32 H 4.946818 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818870 6.134439 4.615526 3.868703 34 H 2.649754 4.587630 5.116980 6.016639 4.136121 35 H 6.394347 4.860309 5.746446 4.886340 6.514142 36 H 6.149229 5.780916 4.332972 6.391115 6.576132 37 H 7.005727 4.634504 5.942484 5.357875 7.589636 38 H 3.681413 5.662937 5.141184 5.599649 3.149106 39 H 4.699354 7.278291 3.375277 7.419474 4.306505 40 H 5.019331 8.504634 2.161953 9.976476 6.308735 41 H 5.786036 9.433601 2.144037 9.841824 5.563822 42 H 1.081225 6.933369 5.151052 8.175994 3.147224 43 H 7.604790 1.080540 9.817460 2.949981 8.465622 44 H 3.132855 8.480298 6.223482 8.477133 1.081300 45 H 9.022531 2.738775 11.351465 2.164044 9.449616 46 H 7.295153 4.034305 8.845751 2.145320 6.955646 47 H 10.738631 5.079315 13.199935 3.408909 10.783009 48 H 9.357000 5.899337 11.139332 3.408915 8.699862 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135812 8.077100 7.514724 8.391472 33 H 5.711236 4.899743 6.804186 6.136600 6.993261 34 H 7.054648 6.459493 8.268202 7.765152 8.588250 35 H 6.218225 4.678493 7.157653 5.863360 7.011508 36 H 7.681730 6.358338 8.739058 7.596715 8.708124 37 H 6.509753 5.556598 7.608120 6.806777 7.743839 38 H 6.931561 5.233686 7.778657 6.306029 7.511937 39 H 8.809200 7.014400 9.693006 8.088990 9.378340 40 H 11.146725 10.229910 12.381617 11.560006 12.577643 41 H 11.223116 9.490941 12.155840 10.570243 11.864577 42 H 9.169147 8.471501 10.276744 9.657550 10.504956 43 H 2.928295 4.320991 4.264206 5.322743 5.305433 44 H 9.610193 8.099996 10.308267 8.911081 9.992323 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308631 3.266092 0.000000 34 H 9.947891 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236408 4.734749 0.000000 36 H 9.986894 2.501909 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848698 4.879250 1.774771 38 H 8.676356 4.034271 2.581471 3.457317 3.469740 39 H 10.526382 4.294650 4.527794 4.586462 3.524157 40 H 13.934619 4.494936 6.149071 4.652555 6.469011 41 H 13.009057 5.783253 6.605272 6.127335 5.557049 42 H 11.772429 4.907614 3.594990 2.551402 6.828956 43 H 6.640987 5.149686 4.662029 5.370420 5.916745 44 H 10.962717 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844987 5.921236 7.079229 6.683520 46 H 4.601503 5.562982 4.407025 5.949221 3.821449 47 H 2.673087 8.957344 7.696093 9.110804 8.177091 48 H 2.675443 8.042477 6.624623 8.287342 6.081241 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128244 4.679205 2.436521 0.000000 40 H 4.977237 6.168503 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793162 2.503316 4.298256 42 H 6.415364 7.181845 4.510657 5.360607 4.650394 43 H 6.817138 5.595816 6.657953 8.339777 9.342867 44 H 7.260025 8.336292 3.674931 4.696780 7.128558 45 H 7.993391 6.720362 7.462420 9.316086 11.186730 46 H 5.525612 4.944562 4.318949 5.993794 9.470388 47 H 9.725529 8.521651 8.810702 10.751656 13.286370 48 H 7.841958 7.221268 6.389088 8.062062 11.900632 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598377 0.000000 44 H 5.837698 4.163681 9.288346 0.000000 45 H 11.662566 9.220954 2.269543 10.095495 0.000000 46 H 8.469989 7.912943 4.787386 7.344855 4.295206 47 H 13.207955 11.094191 4.716704 11.239945 2.456075 48 H 10.513075 10.057291 6.343994 8.869048 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380726164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2434 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1476 494. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000110 -0.000000707 -0.000000603 2 9 0.000000143 -0.000000824 -0.000000251 3 9 -0.000000031 0.000000153 -0.000000180 4 8 -0.000000012 0.000000428 0.000000139 5 7 -0.000000258 -0.000000341 0.000000812 6 7 -0.000000007 0.000000132 -0.000000356 7 7 0.000000049 0.000000180 0.000001188 8 7 0.000000005 -0.000000358 0.000001689 9 7 -0.000000146 0.000001029 0.000000175 10 6 -0.000000012 -0.000000044 0.000000010 11 6 0.000000081 -0.000000147 -0.000000545 12 6 -0.000000005 -0.000000489 0.000000339 13 6 -0.000000043 0.000000004 -0.000000039 14 6 0.000000060 0.000000304 -0.000000887 15 6 0.000000156 -0.000000460 -0.000000513 16 6 0.000000098 -0.000000367 -0.000000208 17 6 -0.000000023 0.000000474 0.000000062 18 6 0.000000041 -0.000000269 -0.000000405 19 6 0.000000012 -0.000000347 -0.000000247 20 6 -0.000000058 0.000000530 -0.000000010 21 6 -0.000000117 -0.000000735 0.000001094 22 6 0.000000143 -0.000000901 -0.000000494 23 6 0.000000072 0.000000129 -0.000000093 24 6 0.000000067 0.000000031 -0.000000302 25 6 -0.000000400 -0.000000202 0.000001304 26 6 0.000000120 -0.000000196 -0.000000344 27 6 -0.000000014 0.000000513 -0.000000139 28 6 0.000000006 0.000000072 -0.000000288 29 6 0.000000008 0.000000768 0.000000029 30 6 -0.000000036 0.000000545 -0.000000050 31 6 -0.000000104 0.000000802 0.000000074 32 1 0.000000111 -0.000000459 -0.000000653 33 1 -0.000000014 -0.000000436 0.000000433 34 1 0.000000012 -0.000000823 0.000000259 35 1 0.000000053 0.000000613 -0.000000738 36 1 0.000000099 0.000000409 -0.000000906 37 1 0.000000154 0.000000209 -0.000001243 38 1 -0.000000072 0.000000447 0.000000514 39 1 -0.000000095 0.000000772 0.000000135 40 1 0.000000104 -0.000000664 -0.000000305 41 1 -0.000000073 0.000000884 0.000000057 42 1 -0.000000065 -0.000001001 0.000000965 43 1 0.000000163 -0.000001042 -0.000000564 44 1 -0.000000265 0.000000299 0.000001770 45 1 0.000000112 -0.000000607 -0.000000468 46 1 -0.000000049 0.000000677 -0.000000087 47 1 0.000000037 -0.000000128 -0.000000265 48 1 -0.000000116 0.000001147 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001770 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000034 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -2.96D-11 DEPred=-8.44D-12 R= 3.50D+00 Trust test= 3.50D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.46537588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 -0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13224 D5 -2.78680 0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D10 -0.99325 -0.00000 0.00000 0.00000 0.00000 -0.99325 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-0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.557815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735712 2.573463 2 9 0 -3.567712 -1.080799 1.756223 3 9 0 -7.015167 -1.102655 -1.407328 4 8 0 -0.869541 0.254834 -1.276632 5 7 0 -2.101412 2.039942 0.701052 6 7 0 1.542116 -1.029967 0.243578 7 7 0 -1.792106 2.733223 -0.416296 8 7 0 -3.458183 3.759794 0.705533 9 7 0 8.625535 0.996976 -1.659491 10 6 0 -1.554068 -0.222829 -0.148143 11 6 0 -0.890935 -1.577609 0.259576 12 6 0 -1.412763 0.801643 1.002528 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803686 -2.531196 -0.935094 15 6 0 0.471256 -1.400488 0.875064 16 6 0 -3.968249 -0.876543 0.479097 17 6 0 -3.517116 -0.278015 -1.770391 18 6 0 2.642940 -0.980768 1.068929 19 6 0 -5.306171 -1.098200 0.197462 20 6 0 -4.851313 -0.488163 -2.104646 21 6 0 -3.097131 2.664162 1.351997 22 6 0 2.394492 -1.330954 2.373640 23 6 0 -5.726276 -0.895030 -1.109082 24 6 0 3.935803 -0.567073 0.504066 25 6 0 -2.635849 3.752548 -0.368696 26 6 0 5.120708 -0.612719 1.253606 27 6 0 3.993193 -0.111760 -0.821298 28 6 0 6.326435 -0.211336 0.702656 29 6 0 5.194617 0.291299 -1.382627 30 6 0 6.371500 0.245304 -0.622803 31 6 0 7.614125 0.659713 -1.195121 32 1 0 -1.539169 -2.019390 1.023187 33 1 0 -0.350883 1.020550 1.141927 34 1 0 -1.825745 0.413262 1.933563 35 1 0 -0.142109 -2.116929 -1.697048 36 1 0 -1.792073 -2.691359 -1.373487 37 1 0 -0.407293 -3.498349 -0.614842 38 1 0 -1.043316 1.214369 -1.337380 39 1 0 -2.808362 0.031739 -2.530127 40 1 0 -5.993342 -1.417631 0.971688 41 1 0 -5.213284 -0.341967 -3.116033 42 1 0 -3.514931 2.294122 2.278043 43 1 0 3.077212 -1.367809 3.210361 44 1 0 -2.648510 4.514068 -1.136249 45 1 0 5.108011 -0.972567 2.277364 46 1 0 3.076936 -0.078972 -1.400273 47 1 0 7.237936 -0.251493 1.289549 48 1 0 5.229507 0.643824 -2.408107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623872 4.273435 6.295123 0.000000 5 N 5.083531 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329261 8.715381 3.126954 4.786327 7 N 5.943735 4.734910 6.555644 2.780956 1.350842 8 N 7.164153 4.954522 6.384334 4.786940 2.190602 9 N 9.356668 12.831973 15.783016 9.531728 11.033011 10 C 3.868397 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680466 2.958960 6.389106 2.405964 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917140 14 C 3.915307 4.121490 6.391106 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027809 4.299472 16 C 5.225327 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249366 9.971245 4.400670 5.636391 19 C 6.528648 2.335011 2.344363 4.866963 4.513537 20 C 7.397160 4.111588 2.355019 4.134266 4.671746 21 C 5.965243 3.795994 6.095390 4.204368 1.343442 22 C 1.713746 5.999305 10.143447 5.147147 5.862904 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624601 11.129421 5.190159 6.579004 25 C 7.083938 5.361426 6.620436 4.022213 2.088780 26 C 4.709848 8.715524 12.433827 6.560323 7.713685 27 C 4.973597 8.046734 11.068391 4.897745 6.640149 28 C 6.084225 9.987998 13.536795 7.477765 8.723352 29 C 6.292200 9.408158 12.289123 6.065194 7.786624 30 C 6.770533 10.305641 13.477215 7.270506 8.761481 31 C 8.196128 11.695011 14.736592 8.493713 9.994606 32 H 2.772038 2.352293 6.060887 3.302977 4.110726 33 H 3.292272 3.891146 7.444420 2.589354 2.073134 34 H 3.408384 2.301764 6.355286 3.353323 2.059409 35 H 4.377549 4.973269 6.953533 2.516181 5.183564 36 H 4.786383 3.942320 5.459472 3.088769 5.175385 37 H 3.819864 4.631927 7.073287 3.839013 5.939216 38 H 5.213673 4.605513 6.405974 0.977035 2.440562 39 H 6.462998 4.493011 4.499415 2.319492 3.869518 40 H 6.929773 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754752 5.470592 42 H 5.868732 3.415432 6.113240 4.877755 2.132966 43 H 2.449011 6.808224 11.101778 6.192167 6.687866 44 H 8.019493 6.365050 7.119603 4.617956 3.129902 45 H 4.442810 8.692035 12.671438 7.061766 7.970932 46 H 4.898034 7.424181 10.143891 3.962499 5.976675 47 H 6.786612 10.847468 14.530952 8.518970 9.634336 48 H 7.114954 9.884687 12.409020 6.215299 8.084454 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939612 2.255696 0.000000 9 N 7.609533 10.634253 12.619143 0.000000 10 C 3.223549 2.977719 4.496188 10.363224 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558386 2.426513 3.608685 10.387104 1.547111 13 C 4.667685 3.429263 4.403602 11.811608 1.535048 14 C 3.024193 5.381471 7.022434 10.093709 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517530 4.309030 4.669803 12.910734 2.578574 17 C 5.497029 3.725156 4.736832 12.209909 2.547213 18 C 1.376750 5.972374 7.734901 6.866381 4.435156 19 C 6.848782 5.234993 5.222385 14.210224 3.868332 20 C 6.832543 4.752537 5.280441 13.565738 3.843193 21 C 6.033058 2.198800 1.322379 12.217589 3.600858 22 C 2.313937 6.467525 7.934237 7.778901 4.814401 23 C 7.394417 5.396467 5.486753 14.486446 4.333887 24 C 2.451910 6.674426 8.569329 5.396371 5.539184 25 C 6.379868 1.324081 1.352869 11.665252 4.125835 26 C 3.741734 7.859446 9.644513 4.833329 6.831511 27 C 2.825747 6.459693 8.534820 4.836368 5.589059 28 C 4.875512 8.708225 10.559765 3.510786 7.926305 29 C 4.210825 7.463986 9.553105 3.513664 6.879900 30 C 5.069505 8.536793 10.523250 2.592375 7.953557 31 C 6.464841 9.663498 11.654140 1.162900 9.269887 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931739 2.727349 4.165239 9.403434 2.158223 34 H 4.035027 3.302301 3.920739 11.067069 2.193609 35 H 2.790005 5.280795 7.162725 9.304268 2.824952 36 H 4.061026 5.508385 6.979658 11.054961 2.766180 37 H 3.260366 6.386675 7.983230 10.143531 3.501704 38 H 3.771065 1.927693 4.060082 9.676657 1.934087 39 H 5.267572 3.577579 4.978972 11.507549 2.704054 40 H 7.580472 6.066834 5.770927 15.048754 4.731673 41 H 7.575998 5.333839 5.874453 13.979527 4.713006 42 H 6.384539 3.228064 2.150396 12.828783 4.008292 43 H 3.357448 7.326756 8.676282 7.751874 5.834319 44 H 7.085308 2.103133 2.148642 11.821498 4.961084 45 H 4.105508 8.282530 9.911891 5.634794 7.129410 46 H 2.441784 5.708259 7.866278 5.657898 4.799450 47 H 5.843154 9.662303 11.438464 3.490120 8.908822 48 H 4.840441 7.591834 9.740636 3.495447 7.202459 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487819 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441621 4.406377 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904416 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543375 7.039904 5.328387 3.582639 25 C 5.643582 3.476210 4.234972 6.569861 6.144495 26 C 6.169194 6.689522 8.337948 6.600712 4.730885 27 C 5.212649 5.777976 7.045878 5.373701 4.116128 28 C 7.358903 7.810969 9.438497 7.674803 5.977201 29 C 6.574465 7.043216 8.314339 6.644276 5.501768 30 C 7.539533 7.971572 9.434572 7.699985 6.305959 31 C 8.913910 9.291637 10.732737 9.006056 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163328 4.173768 3.550875 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154344 5.089973 3.427464 5.639892 6.465343 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923202 6.399906 5.613215 43 H 4.949479 5.453524 7.193321 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358058 6.877029 8.610102 6.906329 4.863030 46 H 4.554669 5.167817 6.194162 4.614003 3.703125 47 H 8.300480 8.719293 10.425326 8.649495 6.876042 48 H 7.036413 7.468407 8.560270 6.974951 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310696 6.805443 4.513111 4.996267 22 C 6.654341 7.295806 1.373546 8.005631 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797609 1.470274 9.262298 9.166516 25 C 4.891066 4.357386 7.234408 5.566050 5.089738 26 C 9.125711 9.157979 2.511752 10.491469 10.523049 27 C 8.103116 7.571866 2.480184 9.406865 8.945052 28 C 10.318576 10.149675 3.780782 11.677297 11.528210 29 C 9.422738 8.738922 3.760231 10.709525 10.101959 30 C 10.458639 9.968728 4.274034 11.783286 11.343957 31 C 11.803155 11.185472 5.703488 13.113488 12.551175 32 H 2.739081 3.840408 4.309393 3.964936 4.806068 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892990 4.130118 4.760258 4.172760 5.125794 35 H 4.573130 3.844172 4.086318 5.594150 4.999562 36 H 3.385465 2.992914 5.344236 4.165924 3.840263 37 H 4.555325 4.623510 4.298514 5.515393 5.570463 38 H 4.028243 2.921369 4.919088 5.086811 4.241245 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673530 4.796427 7.078576 4.364082 5.360503 43 H 7.572296 8.335508 2.219036 8.912427 9.585645 44 H 5.780116 4.911280 7.940748 6.351338 5.550896 45 H 9.253188 9.552986 2.745352 10.620592 10.891502 46 H 7.335038 6.607429 2.664310 8.594653 7.969988 47 H 11.252827 11.181908 4.657736 12.619991 12.558922 48 H 9.759415 8.818156 4.628111 10.992004 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063314 8.846821 0.000000 24 C 7.786015 2.540563 9.801304 0.000000 25 C 2.087619 7.659421 5.630176 7.912487 0.000000 26 C 8.847627 3.033577 11.104910 1.402817 9.047187 27 C 7.918437 3.774905 9.755224 1.402566 7.686476 28 C 9.873891 4.416549 12.207279 2.425100 9.858129 29 C 9.047747 4.958018 10.988544 2.425083 8.621165 30 C 9.970240 5.223012 12.161126 2.803999 9.669419 31 C 11.190917 6.628980 13.430968 4.233473 10.738276 32 H 4.946819 4.215609 4.831420 5.688060 6.037824 33 H 3.207409 3.818870 6.134438 4.615526 3.868704 34 H 2.649753 4.587631 5.116977 6.016639 4.136121 35 H 6.394347 4.860309 5.746448 4.886340 6.514140 36 H 6.149231 5.780915 4.332974 6.391115 6.576131 37 H 7.005728 4.634503 5.942485 5.357874 7.589635 38 H 3.681413 5.662937 5.141186 5.599650 3.149105 39 H 4.699353 7.278293 3.375277 7.419478 4.306502 40 H 5.019333 8.504631 2.161953 9.976474 6.308735 41 H 5.786035 9.433602 2.144037 9.841827 5.563819 42 H 1.081225 6.933368 5.151053 8.175993 3.147224 43 H 7.604789 1.080540 9.817459 2.949981 8.465623 44 H 3.132855 8.480299 6.223481 8.477134 1.081300 45 H 9.022553 2.738777 11.351467 2.164044 9.449641 46 H 7.295127 4.034304 8.845749 2.145321 6.955617 47 H 10.738648 5.079315 13.199938 3.408909 10.783031 48 H 9.356979 5.899336 11.139332 3.408914 8.699838 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711247 4.899732 6.804195 6.136591 6.993261 34 H 7.054656 6.459485 8.268210 7.765145 8.588250 35 H 6.218219 4.678500 7.157648 5.863366 7.011508 36 H 7.681724 6.358344 8.739053 7.596720 8.708124 37 H 6.509742 5.556607 7.608110 6.806785 7.743838 38 H 6.931568 5.233677 7.778664 6.306021 7.511937 39 H 8.809205 7.014402 9.693012 8.088992 9.378344 40 H 11.146724 10.229906 12.381617 11.560003 12.577642 41 H 11.223120 9.490944 12.155844 10.570247 11.864581 42 H 9.169157 8.471488 10.276753 9.657537 10.504954 43 H 2.928297 4.320990 4.264207 5.322742 5.305432 44 H 9.610208 8.099982 10.308281 8.911067 9.992325 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308630 3.266092 0.000000 34 H 9.947891 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236407 4.734748 0.000000 36 H 9.986894 2.501908 4.709841 4.536120 1.776806 37 H 9.053692 2.480242 4.848698 4.879250 1.774771 38 H 8.676356 4.034271 2.581471 3.457317 3.469739 39 H 10.526386 4.294650 4.527795 4.586461 3.524160 40 H 13.934618 4.494934 6.149070 4.652552 6.469011 41 H 13.009061 5.783252 6.605272 6.127333 5.557051 42 H 11.772427 4.907615 3.594989 2.551402 6.828957 43 H 6.640985 5.149686 4.662028 5.370420 5.916745 44 H 10.962718 6.969926 4.761706 5.188189 7.111024 45 H 4.582913 6.844984 5.921255 7.079244 6.683508 46 H 4.601503 5.562985 4.407002 5.949205 3.821465 47 H 2.673087 8.957342 7.696106 9.110816 8.177083 48 H 2.675442 8.042479 6.624607 8.287330 6.081252 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128246 4.679206 2.436523 0.000000 40 H 4.977238 6.168502 6.063166 4.950504 0.000000 41 H 4.501199 6.270267 4.793164 2.503316 4.298257 42 H 6.415367 7.181847 4.510658 5.360608 4.650398 43 H 6.817139 5.595816 6.657953 8.339779 9.342863 44 H 7.260023 8.336291 3.674930 4.696777 7.128558 45 H 7.993380 6.720343 7.462432 9.316092 11.186730 46 H 5.525625 4.944582 4.318930 5.993793 9.470383 47 H 9.725521 8.521637 8.810711 10.751662 13.286371 48 H 7.841968 7.221282 6.389075 8.062063 11.900629 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478928 7.598375 0.000000 44 H 5.837695 4.163681 9.288347 0.000000 45 H 11.662569 9.220975 2.269547 10.095521 0.000000 46 H 8.469990 7.912919 4.787384 7.344825 4.295206 47 H 13.207960 11.094207 4.716705 11.239968 2.456075 48 H 10.513078 10.057270 6.343991 8.869023 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382722561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3543 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2281 79. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000226 -0.000001098 -0.000000725 2 9 0.000000059 -0.000000831 -0.000000289 3 9 0.000000017 0.000000165 -0.000000162 4 8 -0.000000119 0.000000440 0.000000152 5 7 0.000000018 -0.000000305 0.000000823 6 7 0.000000112 -0.000000142 -0.000000481 7 7 -0.000000370 -0.000000106 0.000001038 8 7 -0.000000425 -0.000000486 0.000001381 9 7 -0.000000100 0.000001038 0.000000156 10 6 0.000000021 -0.000000013 0.000000021 11 6 0.000000080 -0.000000124 -0.000000494 12 6 -0.000000023 -0.000000372 0.000000409 13 6 0.000000020 0.000000028 -0.000000105 14 6 0.000000118 0.000000286 -0.000000869 15 6 -0.000000033 -0.000000186 -0.000000369 16 6 0.000000040 -0.000000396 -0.000000113 17 6 -0.000000036 0.000000470 0.000000044 18 6 0.000000121 -0.000000271 -0.000000347 19 6 0.000000102 -0.000000342 -0.000000169 20 6 -0.000000030 0.000000524 0.000000001 21 6 0.000000014 -0.000000684 0.000001155 22 6 0.000000084 -0.000000641 -0.000000496 23 6 -0.000000016 0.000000119 -0.000000186 24 6 0.000000029 -0.000000003 -0.000000296 25 6 0.000000086 0.000000156 0.000001653 26 6 0.000000077 -0.000000210 -0.000000318 27 6 -0.000000010 0.000000504 -0.000000148 28 6 0.000000043 0.000000066 -0.000000228 29 6 -0.000000043 0.000000759 0.000000001 30 6 -0.000000057 0.000000539 -0.000000061 31 6 -0.000000064 0.000000826 0.000000055 32 1 0.000000149 -0.000000461 -0.000000682 33 1 -0.000000057 -0.000000449 0.000000414 34 1 0.000000049 -0.000000798 0.000000212 35 1 0.000000058 0.000000619 -0.000000746 36 1 0.000000085 0.000000416 -0.000000902 37 1 0.000000154 0.000000189 -0.000001237 38 1 -0.000000111 0.000000417 0.000000513 39 1 -0.000000070 0.000000795 0.000000128 40 1 0.000000081 -0.000000665 -0.000000320 41 1 -0.000000082 0.000000881 0.000000063 42 1 -0.000000064 -0.000001022 0.000000996 43 1 0.000000158 -0.000001020 -0.000000559 44 1 -0.000000273 0.000000283 0.000001770 45 1 0.000000095 -0.000000566 -0.000000457 46 1 -0.000000048 0.000000641 -0.000000083 47 1 0.000000035 -0.000000094 -0.000000264 48 1 -0.000000102 0.000001124 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001770 RMS 0.000000495 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 0.000000036 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 4.50D-11 DEPred=-4.56D-12 R=-9.88D+00 Trust test=-9.88D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.52219666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.101897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735722 2.573457 2 9 0 -3.567715 -1.080804 1.756220 3 9 0 -7.015165 -1.102649 -1.407336 4 8 0 -0.869542 0.254840 -1.276628 5 7 0 -2.101413 2.039940 0.701063 6 7 0 1.542117 -1.029970 0.243575 7 7 0 -1.792106 2.733226 -0.416281 8 7 0 -3.458187 3.759790 0.705549 9 7 0 8.625536 0.996968 -1.659497 10 6 0 -1.554068 -0.222827 -0.148141 11 6 0 -0.890935 -1.577609 0.259572 12 6 0 -1.412764 0.801640 1.002535 13 6 0 -3.035296 -0.462271 -0.472183 14 6 0 -0.803686 -2.531192 -0.935101 15 6 0 0.471256 -1.400491 0.875061 16 6 0 -3.968251 -0.876544 0.479094 17 6 0 -3.517114 -0.278007 -1.770391 18 6 0 2.642941 -0.980770 1.068927 19 6 0 -5.306172 -1.098200 0.197456 20 6 0 -4.851311 -0.488154 -2.104649 21 6 0 -3.097134 2.664155 1.352009 22 6 0 2.394492 -1.330959 2.373637 23 6 0 -5.726275 -0.895025 -1.109088 24 6 0 3.935803 -0.567074 0.504064 25 6 0 -2.635849 3.752551 -0.368677 26 6 0 5.120701 -0.612676 1.253618 27 6 0 3.993201 -0.111805 -0.821315 28 6 0 6.326428 -0.211294 0.702667 29 6 0 5.194625 0.291252 -1.382645 30 6 0 6.371500 0.245300 -0.622807 31 6 0 7.614126 0.659708 -1.195126 32 1 0 -1.539169 -2.019393 1.023182 33 1 0 -0.350883 1.020547 1.141934 34 1 0 -1.825745 0.413255 1.933568 35 1 0 -0.142109 -2.116922 -1.697054 36 1 0 -1.792073 -2.691352 -1.373494 37 1 0 -0.407293 -3.498346 -0.614853 38 1 0 -1.043316 1.214376 -1.337372 39 1 0 -2.808358 0.031750 -2.530125 40 1 0 -5.993345 -1.417633 0.971680 41 1 0 -5.213279 -0.341955 -3.116036 42 1 0 -3.514935 2.294111 2.278053 43 1 0 3.077213 -1.367818 3.210357 44 1 0 -2.648510 4.514075 -1.136226 45 1 0 5.107999 -0.972484 2.277390 46 1 0 3.076949 -0.079049 -1.400300 47 1 0 7.237923 -0.251416 1.289572 48 1 0 5.229521 0.643743 -2.408137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623872 4.273436 6.295121 0.000000 5 N 5.083533 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126955 4.786329 7 N 5.943737 4.734910 6.555644 2.780957 1.350842 8 N 7.164156 4.954519 6.384332 4.786939 2.190603 9 N 9.356669 12.831978 15.783014 9.531729 11.033018 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106754 6.364776 2.391283 3.840160 12 C 3.680468 2.958962 6.389108 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121491 6.391104 2.807659 5.025572 15 C 1.752094 4.146316 7.832277 3.027809 4.299474 16 C 5.225330 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249370 9.971246 4.400669 5.636391 19 C 6.528652 2.335011 2.344363 4.866963 4.513538 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965246 3.795992 6.095389 4.204367 1.343442 22 C 1.713746 5.999309 10.143448 5.147145 5.862903 23 C 7.489791 3.592197 1.339141 4.993807 5.003028 24 C 3.981609 7.624605 11.129420 5.190158 6.579005 25 C 7.083939 5.361426 6.620438 4.022213 2.088780 26 C 4.709849 8.715522 12.433825 6.560315 7.713664 27 C 4.973598 8.046745 11.068393 4.897755 6.640178 28 C 6.084225 9.987998 13.536792 7.477758 8.723335 29 C 6.292201 9.408168 12.289123 6.065202 7.786650 30 C 6.770533 10.305646 13.477213 7.270506 8.761485 31 C 8.196129 11.695016 14.736590 8.493714 9.994612 32 H 2.772038 2.352296 6.060889 3.302977 4.110726 33 H 3.292273 3.891148 7.444420 2.589354 2.073134 34 H 3.408386 2.301766 6.355288 3.353323 2.059409 35 H 4.377549 4.973270 6.953530 2.516182 5.183565 36 H 4.786382 3.942319 5.459470 3.088770 5.175385 37 H 3.819862 4.631929 7.073285 3.839014 5.939216 38 H 5.213674 4.605513 6.405972 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319490 3.869519 40 H 6.929778 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868735 3.415428 6.113238 4.877754 2.132966 43 H 2.449010 6.808227 11.101779 6.192166 6.687865 44 H 8.019494 6.365049 7.119604 4.617956 3.129902 45 H 4.442810 8.692029 12.671435 7.061753 7.970892 46 H 4.898035 7.424197 10.143894 3.962520 5.976728 47 H 6.786613 10.847464 14.530948 8.518959 9.634306 48 H 7.114955 9.884700 12.409022 6.215313 8.084496 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609533 10.634259 12.619153 0.000000 10 C 3.223551 2.977720 4.496187 10.363226 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387109 1.547112 13 C 4.667686 3.429264 4.403600 11.811609 1.535048 14 C 3.024192 5.381473 7.022433 10.093706 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517532 4.309030 4.669801 12.910736 2.578575 17 C 5.497028 3.725157 4.736830 12.209906 2.547212 18 C 1.376750 5.972374 7.734902 6.866381 4.435156 19 C 6.848783 5.234993 5.222381 14.210225 3.868332 20 C 6.832542 4.752537 5.280439 13.565735 3.843193 21 C 6.033062 2.198800 1.322379 12.217598 3.600857 22 C 2.313936 6.467523 7.934236 7.778902 4.814400 23 C 7.394418 5.396468 5.486750 14.486444 4.333887 24 C 2.451910 6.674426 8.569332 5.396371 5.539184 25 C 6.379871 1.324081 1.352869 11.665259 4.125836 26 C 3.741736 7.859423 9.644489 4.833329 6.831504 27 C 2.825744 6.459724 8.534855 4.836368 5.589068 28 C 4.875514 8.708206 10.559745 3.510786 7.926300 29 C 4.210824 7.464014 9.553139 3.513664 6.879908 30 C 5.069505 8.536797 10.523257 2.592375 7.953558 31 C 6.464841 9.663502 11.654149 1.162900 9.269888 32 H 3.328823 4.972265 6.097744 10.936929 2.144730 33 H 2.931743 2.727349 4.165240 9.403440 2.158223 34 H 4.035030 3.302301 3.920739 11.067074 2.193609 35 H 2.790004 5.280797 7.162725 9.304264 2.824952 36 H 4.061025 5.508385 6.979656 11.054958 2.766180 37 H 3.260365 6.386676 7.983230 10.143527 3.501704 38 H 3.771066 1.927693 4.060082 9.676660 1.934087 39 H 5.267570 3.577580 4.978971 11.507545 2.704053 40 H 7.580475 6.066834 5.770924 15.048757 4.731674 41 H 7.575997 5.333839 5.874451 13.979522 4.713006 42 H 6.384542 3.228064 2.150396 12.828793 4.008291 43 H 3.357448 7.326755 8.676283 7.751877 5.834319 44 H 7.085311 2.103133 2.148642 11.821505 4.961084 45 H 4.105512 8.282488 9.911844 5.634793 7.129398 46 H 2.441780 5.708318 7.866340 5.657898 4.799468 47 H 5.843156 9.662270 11.438428 3.490120 8.908813 48 H 4.840438 7.591883 9.740691 3.495447 7.202472 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430590 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429755 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543376 7.039904 5.328387 3.582640 25 C 5.643583 3.476210 4.234973 6.569862 6.144496 26 C 6.169196 6.689506 8.337943 6.600724 4.730887 27 C 5.212646 5.777998 7.045884 5.373686 4.116126 28 C 7.358905 7.810957 9.438492 7.674812 5.977202 29 C 6.574463 7.043235 8.314345 6.644262 5.501767 30 C 7.539533 7.971576 9.434572 7.699983 6.305959 31 C 8.913910 9.291641 10.732737 9.006054 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743661 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939887 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621765 5.719646 3.427543 5.384585 7.025902 42 H 5.094100 2.876376 3.923199 6.399904 5.613216 43 H 4.949478 5.453523 7.193321 5.796519 3.499383 44 H 6.491990 4.459096 5.035333 7.285575 6.982858 45 H 6.358063 6.876999 8.610094 6.906351 4.863034 46 H 4.554664 5.167858 6.194175 4.613973 3.703122 47 H 8.300483 8.719272 10.425318 8.649510 6.876044 48 H 7.036409 7.468438 8.560279 6.974929 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749316 4.310695 6.805445 4.513109 4.996266 22 C 6.654343 7.295804 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262300 9.166514 25 C 4.891067 4.357388 7.234408 5.566050 5.089740 26 C 9.125708 9.157973 2.511752 10.491467 10.523045 27 C 8.103123 7.571869 2.480184 9.406870 8.945053 28 C 10.318573 10.149669 3.780783 11.677295 11.528206 29 C 9.422744 8.738924 3.760231 10.709530 10.101960 30 C 10.458641 9.968726 4.274034 11.783287 11.343954 31 C 11.803157 11.185470 5.703488 13.113489 12.551172 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601886 5.471381 5.750681 34 H 2.892993 4.130120 4.760259 4.172763 5.125796 35 H 4.573130 3.844170 4.086318 5.594149 4.999560 36 H 3.385464 2.992913 5.344236 4.165922 3.840261 37 H 4.555325 4.623509 4.298515 5.515393 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924247 3.399966 1.084112 42 H 3.673526 4.796425 7.078578 4.364078 5.360501 43 H 7.572298 8.335507 2.219037 8.912429 9.585645 44 H 5.780116 4.911282 7.940747 6.351338 5.550898 45 H 9.253182 9.552979 2.745353 10.620587 10.891496 46 H 7.335051 6.607437 2.664309 8.594662 7.969993 47 H 11.252822 11.181901 4.657736 12.619987 12.558916 48 H 9.759425 8.818161 4.628111 10.992010 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063313 8.846822 0.000000 24 C 7.786017 2.540563 9.801303 0.000000 25 C 2.087619 7.659419 5.630178 7.912487 0.000000 26 C 8.847605 3.033576 11.104908 1.402817 9.047161 27 C 7.918469 3.774907 9.755227 1.402567 7.686510 28 C 9.873874 4.416549 12.207276 2.425100 9.858107 29 C 9.047777 4.958020 10.988545 2.425083 8.621197 30 C 9.970246 5.223013 12.161125 2.804000 9.669423 31 C 11.190925 6.628981 13.430967 4.233473 10.738281 32 H 4.946818 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818869 6.134439 4.615528 3.868703 34 H 2.649753 4.587630 5.116980 6.016641 4.136121 35 H 6.394346 4.860310 5.746446 4.886340 6.514142 36 H 6.149229 5.780916 4.332972 6.391115 6.576132 37 H 7.005727 4.634505 5.942484 5.357874 7.589636 38 H 3.681413 5.662936 5.141185 5.599650 3.149105 39 H 4.699353 7.278290 3.375277 7.419475 4.306504 40 H 5.019331 8.504634 2.161953 9.976477 6.308735 41 H 5.786035 9.433601 2.144037 9.841825 5.563822 42 H 1.081225 6.933369 5.151051 8.175996 3.147224 43 H 7.604790 1.080540 9.817460 2.949982 8.465621 44 H 3.132855 8.480297 6.223482 8.477134 1.081300 45 H 9.022510 2.738774 11.351463 2.164044 9.449593 46 H 7.295182 4.034306 8.845754 2.145320 6.955679 47 H 10.738616 5.079314 13.199933 3.408909 10.782992 48 H 9.357027 5.899339 11.139335 3.408915 8.699893 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810713 6.135811 8.077101 7.514723 8.391472 33 H 5.711228 4.899759 6.804181 6.136614 6.993266 34 H 7.054642 6.459505 8.268199 7.765163 8.588254 35 H 6.218231 4.678483 7.157657 5.863351 7.011506 36 H 7.681735 6.358330 8.739062 7.596707 8.708122 37 H 6.509762 5.556585 7.608125 6.806765 7.743836 38 H 6.931555 5.233696 7.778652 6.306038 7.511938 39 H 8.809198 7.014403 9.693005 8.088992 9.378341 40 H 11.146724 10.229912 12.381616 11.560009 12.577644 41 H 11.223115 9.490943 12.155839 10.570245 11.864577 42 H 9.169137 8.471518 10.276737 9.657566 10.504962 43 H 2.928295 4.320993 4.264207 5.322746 5.305434 44 H 9.610180 8.100016 10.308257 8.911101 9.992328 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308635 3.266092 0.000000 34 H 9.947895 2.613179 1.780647 0.000000 35 H 8.253532 3.059570 4.236408 4.734749 0.000000 36 H 9.986891 2.501908 4.709841 4.536120 1.776806 37 H 9.053689 2.480242 4.848698 4.879250 1.774771 38 H 8.676358 4.034271 2.581471 3.457317 3.469740 39 H 10.526382 4.294650 4.527794 4.586462 3.524157 40 H 13.934620 4.494936 6.149071 4.652555 6.469011 41 H 13.009056 5.783253 6.605272 6.127335 5.557048 42 H 11.772435 4.907613 3.594990 2.551402 6.828956 43 H 6.640988 5.149686 4.662028 5.370420 5.916745 44 H 10.962723 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844990 5.921218 7.079215 6.683531 46 H 4.601503 5.562980 4.407052 5.949240 3.821430 47 H 2.673087 8.957346 7.696082 9.110796 8.177098 48 H 2.675442 8.042474 6.624643 8.287358 6.081227 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128245 4.679205 2.436521 0.000000 40 H 4.977237 6.168502 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793162 2.503316 4.298256 42 H 6.415364 7.181845 4.510657 5.360606 4.650394 43 H 6.817139 5.595816 6.657952 8.339776 9.342867 44 H 7.260025 8.336292 3.674931 4.696780 7.128559 45 H 7.993401 6.720379 7.462409 9.316083 11.186727 46 H 5.525597 4.944539 4.318970 5.993799 9.470392 47 H 9.725536 8.521662 8.810693 10.751653 13.286368 48 H 7.841946 7.221249 6.389104 8.062067 11.900636 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478927 7.598377 0.000000 44 H 5.837698 4.163681 9.288345 0.000000 45 H 11.662564 9.220934 2.269539 10.095471 0.000000 46 H 8.469992 7.912971 4.787388 7.344890 4.295206 47 H 13.207953 11.094177 4.716703 11.239927 2.456075 48 H 10.513077 10.057316 6.343996 8.869081 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380027769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1279 584. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000009 -0.000000731 -0.000000450 2 9 0.000000145 -0.000000825 -0.000000226 3 9 0.000000003 0.000000160 -0.000000173 4 8 0.000000021 0.000000354 0.000000139 5 7 -0.000000299 -0.000000507 0.000001019 6 7 0.000000116 0.000000088 -0.000000210 7 7 0.000000205 0.000000265 0.000000932 8 7 0.000000218 -0.000000569 0.000001643 9 7 -0.000000038 0.000001062 0.000000123 10 6 0.000000013 -0.000000068 -0.000000036 11 6 0.000000076 -0.000000176 -0.000000575 12 6 0.000000016 -0.000000577 0.000000279 13 6 -0.000000006 0.000000023 0.000000018 14 6 0.000000080 0.000000315 -0.000000897 15 6 0.000000304 -0.000000390 -0.000000650 16 6 0.000000028 -0.000000382 -0.000000196 17 6 -0.000000060 0.000000482 -0.000000001 18 6 -0.000000074 -0.000000205 -0.000000584 19 6 0.000000012 -0.000000337 -0.000000275 20 6 -0.000000078 0.000000523 -0.000000004 21 6 -0.000000326 -0.000000406 0.000001038 22 6 0.000000256 -0.000000874 -0.000000611 23 6 0.000000052 0.000000115 -0.000000066 24 6 0.000000056 0.000000015 -0.000000264 25 6 -0.000000659 -0.000000077 0.000001488 26 6 -0.000000026 -0.000000208 -0.000000387 27 6 -0.000000061 0.000000464 -0.000000024 28 6 -0.000000007 0.000000036 -0.000000209 29 6 -0.000000085 0.000000769 0.000000003 30 6 0.000000042 0.000000575 -0.000000091 31 6 -0.000000200 0.000000771 0.000000122 32 1 0.000000089 -0.000000469 -0.000000625 33 1 0.000000056 -0.000000413 0.000000439 34 1 -0.000000012 -0.000000833 0.000000291 35 1 0.000000038 0.000000608 -0.000000715 36 1 0.000000089 0.000000408 -0.000000906 37 1 0.000000149 0.000000219 -0.000001240 38 1 -0.000000097 0.000000508 0.000000529 39 1 -0.000000072 0.000000780 0.000000125 40 1 0.000000114 -0.000000660 -0.000000312 41 1 -0.000000068 0.000000884 0.000000057 42 1 -0.000000024 -0.000001020 0.000000935 43 1 0.000000156 -0.000001049 -0.000000544 44 1 -0.000000233 0.000000238 0.000001785 45 1 0.000000129 -0.000000621 -0.000000499 46 1 -0.000000005 0.000000705 -0.000000061 47 1 0.000000066 -0.000000150 -0.000000264 48 1 -0.000000112 0.000001179 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000058 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -1.36D-12 DEPred=-1.10D-11 R= 1.24D-01 Trust test= 1.24D-01 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-6.54843885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 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0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12797 0.00000 0.00000 0.00001 0.00001 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13934 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D111 3.13071 -0.00000 0.00000 -0.00001 -0.00001 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.435949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735708 2.573465 2 9 0 -3.567710 -1.080795 1.756226 3 9 0 -7.015168 -1.102658 -1.407322 4 8 0 -0.869542 0.254829 -1.276635 5 7 0 -2.101412 2.039943 0.701045 6 7 0 1.542116 -1.029967 0.243579 7 7 0 -1.792107 2.733221 -0.416305 8 7 0 -3.458181 3.759796 0.705524 9 7 0 8.625535 0.996981 -1.659486 10 6 0 -1.554068 -0.222830 -0.148145 11 6 0 -0.890935 -1.577609 0.259577 12 6 0 -1.412762 0.801644 1.002524 13 6 0 -3.035296 -0.462276 -0.472182 14 6 0 -0.803686 -2.531199 -0.935090 15 6 0 0.471256 -1.400487 0.875066 16 6 0 -3.968249 -0.876542 0.479100 17 6 0 -3.517117 -0.278020 -1.770391 18 6 0 2.642940 -0.980767 1.068930 19 6 0 -5.306170 -1.098199 0.197466 20 6 0 -4.851315 -0.488169 -2.104644 21 6 0 -3.097129 2.664165 1.351990 22 6 0 2.394492 -1.330952 2.373641 23 6 0 -5.726277 -0.895032 -1.109077 24 6 0 3.935802 -0.567073 0.504067 25 6 0 -2.635849 3.752547 -0.368707 26 6 0 5.120711 -0.612744 1.253599 27 6 0 3.993189 -0.111735 -0.821289 28 6 0 6.326439 -0.211359 0.702650 29 6 0 5.194613 0.291326 -1.382617 30 6 0 6.371499 0.245307 -0.622800 31 6 0 7.614124 0.659718 -1.195116 32 1 0 -1.539169 -2.019389 1.023189 33 1 0 -0.350882 1.020552 1.141922 34 1 0 -1.825743 0.413266 1.933560 35 1 0 -0.142109 -2.116934 -1.697046 36 1 0 -1.792073 -2.691362 -1.373483 37 1 0 -0.407293 -3.498351 -0.614836 38 1 0 -1.043316 1.214365 -1.337385 39 1 0 -2.808364 0.031732 -2.530128 40 1 0 -5.993341 -1.417628 0.971694 41 1 0 -5.213286 -0.341975 -3.116031 42 1 0 -3.514927 2.294129 2.278038 43 1 0 3.077212 -1.367803 3.210362 44 1 0 -2.648511 4.514064 -1.136262 45 1 0 5.108018 -0.972614 2.277350 46 1 0 3.076929 -0.078928 -1.400258 47 1 0 7.237943 -0.251536 1.289537 48 1 0 5.229500 0.643871 -2.408090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434415 0.000000 3 F 8.741260 4.679047 0.000000 4 O 4.623873 4.273435 6.295123 0.000000 5 N 5.083532 3.605890 6.202109 2.935192 0.000000 6 N 2.562773 5.329259 8.715381 3.126955 4.786326 7 N 5.943737 4.734910 6.555643 2.780956 1.350842 8 N 7.164154 4.954522 6.384335 4.786941 2.190602 9 N 9.356667 12.831970 15.783018 9.531729 11.033008 10 C 3.868397 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391284 3.840160 12 C 3.680467 2.958960 6.389106 2.405964 1.448624 13 C 5.015973 2.373148 4.138110 2.419065 2.917139 14 C 3.915307 4.121491 6.391107 2.807658 5.025572 15 C 1.752095 4.146311 7.832276 3.027810 4.299472 16 C 5.225325 1.353957 3.590743 3.736922 3.469903 17 C 6.255216 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249365 9.971245 4.400671 5.636391 19 C 6.528647 2.335011 2.344363 4.866963 4.513536 20 C 7.397160 4.111588 2.355019 4.134267 4.671745 21 C 5.965244 3.795995 6.095391 4.204369 1.343442 22 C 1.713746 5.999303 10.143446 5.147149 5.862906 23 C 7.489787 3.592197 1.339141 4.993809 5.003026 24 C 3.981608 7.624599 11.129421 5.190160 6.579004 25 C 7.083939 5.361426 6.620436 4.022213 2.088780 26 C 4.709848 8.715525 12.433828 6.560328 7.713697 27 C 4.973597 8.046729 11.068391 4.897741 6.640133 28 C 6.084224 9.987999 13.536797 7.477770 8.723361 29 C 6.292200 9.408153 12.289123 6.065191 7.786609 30 C 6.770532 10.305639 13.477216 7.270507 8.761479 31 C 8.196127 11.695009 14.736594 8.493714 9.994603 32 H 2.772038 2.352293 6.060887 3.302977 4.110726 33 H 3.292274 3.891146 7.444419 2.589355 2.073134 34 H 3.408384 2.301763 6.355285 3.353323 2.059409 35 H 4.377549 4.973270 6.953535 2.516181 5.183564 36 H 4.786383 3.942321 5.459474 3.088768 5.175385 37 H 3.819863 4.631928 7.073288 3.839013 5.939216 38 H 5.213674 4.605513 6.405974 0.977035 2.440562 39 H 6.462998 4.493011 4.499416 2.319493 3.869518 40 H 6.929771 2.571504 2.608266 5.839984 5.212980 41 H 8.352814 5.195446 2.597134 4.754752 5.470591 42 H 5.868732 3.415433 6.113242 4.877756 2.132966 43 H 2.449011 6.808222 11.101777 6.192169 6.687866 44 H 8.019494 6.365049 7.119602 4.617956 3.129902 45 H 4.442809 8.692038 12.671439 7.061774 7.970954 46 H 4.898033 7.424173 10.143890 3.962488 5.976646 47 H 6.786612 10.847470 14.530954 8.518977 9.634352 48 H 7.114953 9.884680 12.409021 6.215292 8.084429 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939611 2.255696 0.000000 9 N 7.609533 10.634251 12.619137 0.000000 10 C 3.223549 2.977719 4.496189 10.363224 0.000000 11 C 2.493973 4.455579 5.939488 10.043631 1.562500 12 C 3.558385 2.426513 3.608685 10.387101 1.547111 13 C 4.667685 3.429262 4.403603 11.811609 1.535048 14 C 3.024193 5.381471 7.022434 10.093711 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517529 4.309029 4.669804 12.910733 2.578574 17 C 5.497030 3.725155 4.736833 12.209911 2.547213 18 C 1.376749 5.972376 7.734901 6.866381 4.435156 19 C 6.848782 5.234992 5.222385 14.210224 3.868332 20 C 6.832544 4.752535 5.280442 13.565741 3.843193 21 C 6.033057 2.198800 1.322378 12.217584 3.600859 22 C 2.313937 6.467528 7.934237 7.778900 4.814401 23 C 7.394418 5.396466 5.486753 14.486447 4.333887 24 C 2.451909 6.674426 8.569328 5.396371 5.539184 25 C 6.379868 1.324081 1.352869 11.665248 4.125836 26 C 3.741732 7.859460 9.644526 4.833329 6.831515 27 C 2.825748 6.459677 8.534801 4.836368 5.589054 28 C 4.875511 8.708237 10.559776 3.510786 7.926308 29 C 4.210826 7.463971 9.553086 3.513664 6.879896 30 C 5.069505 8.536792 10.523246 2.592375 7.953557 31 C 6.464841 9.663496 11.654136 1.162900 9.269886 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931738 2.727349 4.165238 9.403430 2.158223 34 H 4.035026 3.302301 3.920739 11.067065 2.193609 35 H 2.790006 5.280795 7.162726 9.304271 2.824952 36 H 4.061026 5.508384 6.979659 11.054964 2.766180 37 H 3.260367 6.386675 7.983231 10.143534 3.501704 38 H 3.771065 1.927692 4.060083 9.676657 1.934087 39 H 5.267573 3.577578 4.978973 11.507552 2.704054 40 H 7.580472 6.066833 5.770927 15.048754 4.731673 41 H 7.576000 5.333837 5.874454 13.979532 4.713006 42 H 6.384538 3.228064 2.150396 12.828777 4.008293 43 H 3.357448 7.326758 8.676282 7.751872 5.834320 44 H 7.085309 2.103133 2.148642 11.821496 4.961084 45 H 4.105505 8.282554 9.911917 5.634794 7.129417 46 H 2.441787 5.708227 7.866244 5.657898 4.799440 47 H 5.843152 9.662322 11.438485 3.490120 8.908827 48 H 4.840442 7.591808 9.740605 3.495447 7.202452 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101740 1.395333 3.840870 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674172 4.430589 5.906456 4.277752 2.220351 19 C 4.441621 4.406376 2.451469 4.858862 5.824876 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620230 6.122290 5.429754 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190300 6.526999 24 C 4.937444 5.543374 7.039905 5.328387 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144496 26 C 6.169192 6.689530 8.337950 6.600705 4.730884 27 C 5.212650 5.777963 7.045875 5.373710 4.116128 28 C 7.358902 7.810975 9.438499 7.674798 5.977200 29 C 6.574466 7.043204 8.314337 6.644284 5.501769 30 C 7.539533 7.971570 9.434572 7.699987 6.305959 31 C 8.913910 9.291633 10.732738 9.006059 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796539 1.093135 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163327 4.173768 3.550875 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441655 37 H 2.165124 4.702849 4.018023 1.093194 2.718950 38 H 3.220035 2.404579 2.743662 3.774720 3.745173 39 H 3.748195 3.875577 2.128540 3.623741 4.939889 40 H 5.154344 5.089973 3.427464 5.639893 6.465342 41 H 5.621765 5.719645 3.427543 5.384587 7.025904 42 H 5.094102 2.876377 3.923204 6.399907 5.613214 43 H 4.949479 5.453524 7.193321 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982858 45 H 6.358055 6.877045 8.610106 6.906316 4.863028 46 H 4.554672 5.167794 6.194156 4.614020 3.703127 47 H 8.300478 8.719304 10.425330 8.649487 6.876040 48 H 7.036415 7.468389 8.560266 6.974964 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638266 6.819230 0.000000 19 C 1.385093 2.783140 7.997599 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310697 6.805443 4.513112 4.996268 22 C 6.654340 7.295806 1.373546 8.005630 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797610 1.470274 9.262298 9.166517 25 C 4.891066 4.357387 7.234409 5.566049 5.089738 26 C 9.125713 9.157982 2.511751 10.491470 10.523052 27 C 8.103112 7.571865 2.480184 9.406862 8.945052 28 C 10.318577 10.149678 3.780782 11.677298 11.528214 29 C 9.422735 8.738922 3.760230 10.709523 10.101960 30 C 10.458639 9.968730 4.274034 11.783286 11.343959 31 C 11.803155 11.185474 5.703487 13.113488 12.551178 32 H 2.739080 3.840408 4.309392 3.964935 4.806068 33 H 4.138073 4.493651 3.601885 5.471379 5.750681 34 H 2.892990 4.130118 4.760257 4.172759 5.125794 35 H 4.573131 3.844173 4.086318 5.594152 4.999564 36 H 3.385466 2.992914 5.344235 4.165926 3.840264 37 H 4.555325 4.623510 4.298514 5.515394 5.570463 38 H 4.028243 2.921369 4.919089 5.086811 4.241246 39 H 3.350485 1.084195 6.610226 3.867241 2.150578 40 H 2.153235 3.866448 8.647870 1.083359 3.410568 41 H 3.841984 2.166063 8.924250 3.399966 1.084112 42 H 3.673531 4.796429 7.078574 4.364083 5.360505 43 H 7.572295 8.335509 2.219036 8.912426 9.585645 44 H 5.780116 4.911279 7.940749 6.351337 5.550896 45 H 9.253191 9.552990 2.745351 10.620594 10.891504 46 H 7.335032 6.607426 2.664310 8.594649 7.969987 47 H 11.252830 11.181913 4.657735 12.619994 12.558926 48 H 9.759411 8.818155 4.628111 10.992001 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063315 8.846821 0.000000 24 C 7.786013 2.540562 9.801304 0.000000 25 C 2.087619 7.659423 5.630176 7.912487 0.000000 26 C 8.847639 3.033577 11.104912 1.402816 9.047202 27 C 7.918420 3.774903 9.755223 1.402566 7.686458 28 C 9.873901 4.416549 12.207281 2.425100 9.858142 29 C 9.047730 4.958017 10.988544 2.425083 8.621148 30 C 9.970236 5.223011 12.161128 2.803999 9.669416 31 C 11.190912 6.628979 13.430970 4.233473 10.738273 32 H 4.946820 4.215608 4.831419 5.688059 6.037824 33 H 3.207408 3.818872 6.134438 4.615525 3.868703 34 H 2.649754 4.587631 5.116976 6.016637 4.136121 35 H 6.394347 4.860309 5.746449 4.886340 6.514141 36 H 6.149232 5.780915 4.332975 6.391115 6.576131 37 H 7.005729 4.634503 5.942485 5.357874 7.589635 38 H 3.681414 5.662939 5.141187 5.599651 3.149105 39 H 4.699355 7.278294 3.375277 7.419480 4.306503 40 H 5.019333 8.504629 2.161953 9.976473 6.308735 41 H 5.786037 9.433603 2.144037 9.841829 5.563819 42 H 1.081225 6.933368 5.151055 8.175990 3.147224 43 H 7.604788 1.080540 9.817458 2.949980 8.465624 44 H 3.132855 8.480302 6.223480 8.477135 1.081300 45 H 9.022577 2.738777 11.351469 2.164044 9.449668 46 H 7.295096 4.034302 8.845747 2.145321 6.955582 47 H 10.738665 5.079315 13.199940 3.408909 10.783052 48 H 9.356951 5.899335 11.139331 3.408914 8.699808 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810708 6.135815 8.077097 7.514727 8.391472 33 H 5.711257 4.899716 6.804203 6.136577 6.993258 34 H 7.054663 6.459473 8.268214 7.765133 8.588246 35 H 6.218212 4.678510 7.157644 5.863376 7.011510 36 H 7.681718 6.358352 8.739049 7.596728 8.708126 37 H 6.509732 5.556621 7.608103 6.806797 7.743841 38 H 6.931577 5.233668 7.778671 6.306013 7.511937 39 H 8.809209 7.014402 9.693016 8.088993 9.378347 40 H 11.146725 10.229904 12.381617 11.560001 12.577641 41 H 11.223123 9.490945 12.155848 10.570249 11.864584 42 H 9.169168 8.471470 10.276760 9.657520 10.504949 43 H 2.928297 4.320987 4.264206 5.322739 5.305430 44 H 9.610224 8.099963 10.308295 8.911050 9.992323 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308626 3.266093 0.000000 34 H 9.947887 2.613180 1.780648 0.000000 35 H 8.253537 3.059570 4.236407 4.734748 0.000000 36 H 9.986896 2.501909 4.709841 4.536120 1.776806 37 H 9.053695 2.480242 4.848698 4.879249 1.774771 38 H 8.676356 4.034271 2.581471 3.457316 3.469738 39 H 10.526390 4.294650 4.527796 4.586461 3.524161 40 H 13.934617 4.494933 6.149069 4.652551 6.469013 41 H 13.009065 5.783251 6.605272 6.127333 5.557053 42 H 11.772421 4.907617 3.594988 2.551402 6.828958 43 H 6.640983 5.149686 4.662029 5.370419 5.916745 44 H 10.962716 6.969926 4.761706 5.188189 7.111025 45 H 4.582913 6.844980 5.921274 7.079258 6.683496 46 H 4.601502 5.562988 4.406974 5.949184 3.821486 47 H 2.673087 8.957340 7.696120 9.110825 8.177075 48 H 2.675442 8.042481 6.624585 8.287313 6.081267 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679206 2.436524 0.000000 40 H 4.977240 6.168503 6.063166 4.950504 0.000000 41 H 4.501199 6.270268 4.793165 2.503316 4.298257 42 H 6.415369 7.181848 4.510658 5.360609 4.650399 43 H 6.817139 5.595816 6.657954 8.339780 9.342861 44 H 7.260023 8.336291 3.674931 4.696777 7.128558 45 H 7.993368 6.720323 7.462445 9.316096 11.186731 46 H 5.525641 4.944607 4.318910 5.993790 9.470379 47 H 9.725513 8.521624 8.810723 10.751668 13.286372 48 H 7.841981 7.221302 6.389060 8.062063 11.900625 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478928 7.598373 0.000000 44 H 5.837695 4.163680 9.288348 0.000000 45 H 11.662572 9.220997 2.269551 10.095550 0.000000 46 H 8.469991 7.912890 4.787381 7.344790 4.295206 47 H 13.207964 11.094222 4.716705 11.239992 2.456076 48 H 10.513080 10.057244 6.343988 8.868991 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383343456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3501 3073. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000304 -0.000001130 -0.000000762 2 9 0.000000063 -0.000000848 -0.000000232 3 9 0.000000069 0.000000171 -0.000000149 4 8 -0.000000117 0.000000471 0.000000164 5 7 0.000000149 -0.000000372 0.000000829 6 7 -0.000000034 -0.000000154 -0.000000545 7 7 -0.000000468 -0.000000117 0.000001142 8 7 -0.000000522 -0.000000359 0.000001364 9 7 -0.000000114 0.000001030 0.000000163 10 6 -0.000000015 0.000000011 0.000000027 11 6 0.000000062 -0.000000135 -0.000000459 12 6 -0.000000070 -0.000000337 0.000000454 13 6 0.000000056 0.000000028 -0.000000098 14 6 0.000000148 0.000000288 -0.000000850 15 6 -0.000000087 -0.000000166 -0.000000439 16 6 0.000000016 -0.000000372 -0.000000224 17 6 -0.000000037 0.000000453 0.000000063 18 6 0.000000137 -0.000000355 -0.000000279 19 6 0.000000113 -0.000000349 -0.000000152 20 6 -0.000000011 0.000000527 0.000000016 21 6 0.000000070 -0.000000785 0.000001130 22 6 0.000000063 -0.000000620 -0.000000376 23 6 -0.000000082 0.000000116 -0.000000219 24 6 0.000000052 0.000000003 -0.000000274 25 6 0.000000151 0.000000164 0.000001572 26 6 0.000000163 -0.000000222 -0.000000259 27 6 0.000000001 0.000000535 -0.000000224 28 6 0.000000092 0.000000088 -0.000000256 29 6 0.000000023 0.000000770 -0.000000021 30 6 -0.000000020 0.000000548 -0.000000065 31 6 -0.000000115 0.000000812 0.000000077 32 1 0.000000161 -0.000000443 -0.000000697 33 1 -0.000000069 -0.000000464 0.000000407 34 1 0.000000079 -0.000000781 0.000000200 35 1 0.000000056 0.000000611 -0.000000756 36 1 0.000000096 0.000000422 -0.000000896 37 1 0.000000148 0.000000201 -0.000001243 38 1 -0.000000120 0.000000379 0.000000487 39 1 -0.000000077 0.000000797 0.000000134 40 1 0.000000074 -0.000000665 -0.000000324 41 1 -0.000000085 0.000000880 0.000000067 42 1 -0.000000064 -0.000001039 0.000001026 43 1 0.000000137 -0.000001008 -0.000000572 44 1 -0.000000274 0.000000308 0.000001759 45 1 0.000000093 -0.000000559 -0.000000464 46 1 -0.000000089 0.000000640 -0.000000099 47 1 0.000000005 -0.000000098 -0.000000282 48 1 -0.000000110 0.000001123 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001759 RMS 0.000000499 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 0.000000052 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -1.77D-11 DEPred=-2.44D-11 R= 7.28D-01 Trust test= 7.28D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-4.96059906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 -0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00645 0.00000 0.00000 0.00001 0.00001 0.00646 D2 3.12352 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 -0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 -0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00073 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99324 0.00000 0.00000 -0.00000 -0.00000 -0.99325 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0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.201366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735718 2.573461 2 9 0 -3.567717 -1.080800 1.756222 3 9 0 -7.015165 -1.102652 -1.407336 4 8 0 -0.869541 0.254836 -1.276628 5 7 0 -2.101412 2.039941 0.701058 6 7 0 1.542116 -1.029970 0.243577 7 7 0 -1.792106 2.733224 -0.416288 8 7 0 -3.458186 3.759792 0.705540 9 7 0 8.625534 0.996974 -1.659496 10 6 0 -1.554068 -0.222829 -0.148140 11 6 0 -0.890935 -1.577609 0.259577 12 6 0 -1.412764 0.801641 1.002533 13 6 0 -3.035295 -0.462273 -0.472182 14 6 0 -0.803687 -2.531195 -0.935094 15 6 0 0.471256 -1.400490 0.875064 16 6 0 -3.968251 -0.876542 0.479095 17 6 0 -3.517113 -0.278012 -1.770392 18 6 0 2.642941 -0.980769 1.068928 19 6 0 -5.306172 -1.098199 0.197457 20 6 0 -4.851310 -0.488159 -2.104649 21 6 0 -3.097133 2.664159 1.352003 22 6 0 2.394493 -1.330956 2.373639 23 6 0 -5.726274 -0.895027 -1.109088 24 6 0 3.935803 -0.567074 0.504064 25 6 0 -2.635848 3.752550 -0.368686 26 6 0 5.120705 -0.612701 1.253610 27 6 0 3.993196 -0.111779 -0.821306 28 6 0 6.326432 -0.211318 0.702659 29 6 0 5.194619 0.291280 -1.382636 30 6 0 6.371499 0.245303 -0.622807 31 6 0 7.614124 0.659712 -1.195125 32 1 0 -1.539169 -2.019391 1.023187 33 1 0 -0.350883 1.020549 1.141932 34 1 0 -1.825745 0.413259 1.933567 35 1 0 -0.142110 -2.116928 -1.697049 36 1 0 -1.792074 -2.691357 -1.373487 37 1 0 -0.407294 -3.498349 -0.614844 38 1 0 -1.043316 1.214372 -1.337375 39 1 0 -2.808357 0.031743 -2.530125 40 1 0 -5.993346 -1.417630 0.971681 41 1 0 -5.213278 -0.341962 -3.116037 42 1 0 -3.514934 2.294117 2.278047 43 1 0 3.077213 -1.367811 3.210360 44 1 0 -2.648508 4.514071 -1.136238 45 1 0 5.108007 -0.972532 2.277374 46 1 0 3.076940 -0.079004 -1.400284 47 1 0 7.237931 -0.251460 1.289556 48 1 0 5.229511 0.643791 -2.408121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434425 0.000000 3 F 8.741266 4.679046 0.000000 4 O 4.623872 4.273436 6.295121 0.000000 5 N 5.083534 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329266 8.715380 3.126954 4.786329 7 N 5.943738 4.734910 6.555644 2.780957 1.350842 8 N 7.164157 4.954519 6.384332 4.786939 2.190603 9 N 9.356668 12.831977 15.783012 9.531726 11.033013 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391283 3.840160 12 C 3.680469 2.958962 6.389108 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121491 6.391104 2.807660 5.025572 15 C 1.752095 4.146317 7.832277 3.027808 4.299474 16 C 5.225332 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249372 9.971246 4.400668 5.636391 19 C 6.528654 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965248 3.795992 6.095390 4.204367 1.343442 22 C 1.713746 5.999311 10.143449 5.147145 5.862904 23 C 7.489792 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624606 11.129420 5.190157 6.579005 25 C 7.083940 5.361426 6.620438 4.022214 2.088780 26 C 4.709849 8.715527 12.433826 6.560318 7.713677 27 C 4.973598 8.046741 11.068390 4.897747 6.640161 28 C 6.084225 9.988002 13.536793 7.477761 8.723344 29 C 6.292201 9.408164 12.289120 6.065196 7.786634 30 C 6.770533 10.305646 13.477212 7.270504 8.761482 31 C 8.196128 11.695016 14.736589 8.493711 9.994608 32 H 2.772039 2.352297 6.060890 3.302977 4.110726 33 H 3.292274 3.891148 7.444421 2.589354 2.073134 34 H 3.408388 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973271 6.953529 2.516183 5.183565 36 H 4.786382 3.942319 5.459469 3.088770 5.175385 37 H 3.819862 4.631929 7.073285 3.839014 5.939216 38 H 5.213674 4.605513 6.405972 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319490 3.869519 40 H 6.929780 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868737 3.415428 6.113240 4.877754 2.132966 43 H 2.449010 6.808230 11.101780 6.192165 6.687865 44 H 8.019495 6.365049 7.119604 4.617956 3.129902 45 H 4.442810 8.692037 12.671437 7.061759 7.970916 46 H 4.898034 7.424190 10.143889 3.962506 5.976697 47 H 6.786613 10.847470 14.530950 8.518963 9.634323 48 H 7.114955 9.884694 12.409017 6.215303 8.084471 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609533 10.634254 12.619146 0.000000 10 C 3.223550 2.977720 4.496188 10.363224 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558389 2.426513 3.608686 10.387106 1.547112 13 C 4.667685 3.429263 4.403600 11.811607 1.535048 14 C 3.024192 5.381472 7.022433 10.093708 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517532 4.309030 4.669801 12.910735 2.578575 17 C 5.497027 3.725156 4.736831 12.209904 2.547212 18 C 1.376750 5.972374 7.734903 6.866381 4.435156 19 C 6.848783 5.234992 5.222382 14.210224 3.868332 20 C 6.832541 4.752537 5.280440 13.565733 3.843193 21 C 6.033062 2.198800 1.322379 12.217593 3.600858 22 C 2.313937 6.467524 7.934237 7.778902 4.814400 23 C 7.394417 5.396467 5.486751 14.486443 4.333887 24 C 2.451910 6.674425 8.569331 5.396371 5.539184 25 C 6.379870 1.324081 1.352869 11.665252 4.125836 26 C 3.741735 7.859436 9.644504 4.833329 6.831508 27 C 2.825746 6.459705 8.534835 4.836368 5.589062 28 C 4.875513 8.708216 10.559757 3.510786 7.926303 29 C 4.210825 7.463997 9.553119 3.513664 6.879903 30 C 5.069505 8.536794 10.523253 2.592375 7.953557 31 C 6.464841 9.663498 11.654144 1.162900 9.269886 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931743 2.727349 4.165240 9.403437 2.158223 34 H 4.035030 3.302301 3.920739 11.067071 2.193609 35 H 2.790004 5.280797 7.162725 9.304267 2.824952 36 H 4.061025 5.508385 6.979656 11.054960 2.766180 37 H 3.260365 6.386676 7.983230 10.143531 3.501704 38 H 3.771066 1.927693 4.060082 9.676656 1.934087 39 H 5.267568 3.577579 4.978971 11.507542 2.704053 40 H 7.580475 6.066833 5.770924 15.048756 4.731674 41 H 7.575996 5.333839 5.874452 13.979520 4.713006 42 H 6.384542 3.228064 2.150396 12.828788 4.008291 43 H 3.357448 7.326755 8.676283 7.751875 5.834319 44 H 7.085310 2.103133 2.148642 11.821498 4.961084 45 H 4.105509 8.282512 9.911873 5.634793 7.129405 46 H 2.441782 5.708282 7.866303 5.657898 4.799457 47 H 5.843155 9.662288 11.438450 3.490120 8.908818 48 H 4.840440 7.591853 9.740658 3.495447 7.202464 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430591 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858860 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620228 6.122288 5.429756 22 C 3.914606 4.574179 6.191600 4.755696 2.439139 23 C 5.071456 5.093525 2.798980 5.190297 6.527000 24 C 4.937444 5.543376 7.039904 5.328387 3.582640 25 C 5.643583 3.476210 4.234973 6.569862 6.144496 26 C 6.169195 6.689516 8.337945 6.600717 4.730886 27 C 5.212648 5.777986 7.045879 5.373696 4.116127 28 C 7.358904 7.810964 9.438494 7.674807 5.977202 29 C 6.574464 7.043224 8.314340 6.644271 5.501768 30 C 7.539533 7.971574 9.434571 7.699985 6.305959 31 C 8.913910 9.291638 10.732736 9.006056 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465573 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235992 3.112287 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745173 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154346 5.089975 3.427464 5.639892 6.465346 41 H 5.621764 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923200 6.399904 5.613216 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035333 7.285575 6.982858 45 H 6.358061 6.877017 8.610099 6.906338 4.863032 46 H 4.554667 5.167834 6.194166 4.613991 3.703124 47 H 8.300482 8.719285 10.425322 8.649502 6.876043 48 H 7.036411 7.468419 8.560272 6.974942 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819227 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424611 0.000000 21 C 3.749317 4.310696 6.805445 4.513110 4.996267 22 C 6.654345 7.295805 1.373546 8.005635 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797606 1.470274 9.262300 9.166513 25 C 4.891066 4.357389 7.234408 5.566050 5.089740 26 C 9.125712 9.157975 2.511752 10.491470 10.523046 27 C 8.103119 7.571864 2.480184 9.406866 8.945049 28 C 10.318576 10.149670 3.780783 11.677297 11.528206 29 C 9.422741 8.738920 3.760231 10.709526 10.101956 30 C 10.458641 9.968724 4.274034 11.783286 11.343953 31 C 11.803156 11.185468 5.703488 13.113488 12.551170 32 H 2.739084 3.840410 4.309393 3.964939 4.806070 33 H 4.138074 4.493651 3.601886 5.471381 5.750681 34 H 2.892993 4.130120 4.760259 4.172763 5.125796 35 H 4.573130 3.844169 4.086317 5.594149 4.999559 36 H 3.385463 2.992912 5.344236 4.165922 3.840260 37 H 4.555325 4.623509 4.298515 5.515393 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610220 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673527 4.796426 7.078578 4.364080 5.360503 43 H 7.572300 8.335507 2.219037 8.912431 9.585645 44 H 5.780116 4.911281 7.940747 6.351338 5.550898 45 H 9.253188 9.552982 2.745353 10.620592 10.891498 46 H 7.335043 6.607429 2.664310 8.594656 7.969987 47 H 11.252826 11.181903 4.657736 12.619991 12.558917 48 H 9.759419 8.818154 4.628111 10.992005 10.148712 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063314 8.846823 0.000000 24 C 7.786017 2.540563 9.801303 0.000000 25 C 2.087619 7.659420 5.630178 7.912486 0.000000 26 C 8.847619 3.033577 11.104909 1.402817 9.047175 27 C 7.918451 3.774906 9.755223 1.402567 7.686489 28 C 9.873885 4.416549 12.207277 2.425100 9.858118 29 C 9.047760 4.958019 10.988542 2.425083 8.621177 30 C 9.970243 5.223012 12.161124 2.803999 9.669419 31 C 11.190920 6.628980 13.430965 4.233473 10.738276 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207409 3.818870 6.134439 4.615528 3.868703 34 H 2.649754 4.587631 5.116980 6.016641 4.136122 35 H 6.394347 4.860309 5.746445 4.886340 6.514142 36 H 6.149229 5.780916 4.332971 6.391115 6.576132 37 H 7.005727 4.634505 5.942483 5.357875 7.589636 38 H 3.681413 5.662936 5.141185 5.599649 3.149106 39 H 4.699353 7.278290 3.375277 7.419473 4.306505 40 H 5.019331 8.504636 2.161953 9.976477 6.308735 41 H 5.786036 9.433601 2.144037 9.841823 5.563822 42 H 1.081225 6.933370 5.151053 8.175996 3.147224 43 H 7.604790 1.080540 9.817461 2.949981 8.465621 44 H 3.132855 8.480297 6.223482 8.477133 1.081300 45 H 9.022537 2.738776 11.351466 2.164044 9.449620 46 H 7.295150 4.034305 8.845749 2.145321 6.955642 47 H 10.738635 5.079315 13.199935 3.408909 10.783013 48 H 9.356999 5.899337 11.139330 3.408914 8.699859 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810712 6.135812 8.077100 7.514724 8.391472 33 H 5.711239 4.899744 6.804190 6.136601 6.993263 34 H 7.054652 6.459494 8.268206 7.765153 8.588252 35 H 6.218224 4.678493 7.157652 5.863361 7.011508 36 H 7.681729 6.358338 8.739057 7.596715 8.708124 37 H 6.509751 5.556599 7.608118 6.806778 7.743839 38 H 6.931562 5.233684 7.778657 6.306027 7.511936 39 H 8.809199 7.014398 9.693005 8.088987 9.378338 40 H 11.146727 10.229910 12.381619 11.560006 12.577644 41 H 11.223115 9.490939 12.155839 10.570241 11.864575 42 H 9.169151 8.471501 10.276748 9.657550 10.504959 43 H 2.928296 4.320991 4.264207 5.322743 5.305433 44 H 9.610195 8.099994 10.308269 8.911079 9.992323 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308633 3.266092 0.000000 34 H 9.947893 2.613179 1.780647 0.000000 35 H 8.253534 3.059570 4.236409 4.734749 0.000000 36 H 9.986893 2.501909 4.709841 4.536120 1.776806 37 H 9.053692 2.480242 4.848698 4.879250 1.774771 38 H 8.676355 4.034271 2.581471 3.457317 3.469740 39 H 10.526380 4.294650 4.527794 4.586462 3.524156 40 H 13.934619 4.494937 6.149072 4.652555 6.469010 41 H 13.009054 5.783254 6.605272 6.127336 5.557047 42 H 11.772431 4.907614 3.594990 2.551402 6.828957 43 H 6.640986 5.149686 4.662028 5.370420 5.916745 44 H 10.962717 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844987 5.921240 7.079233 6.683518 46 H 4.601502 5.562983 4.407023 5.949220 3.821451 47 H 2.673087 8.957344 7.696097 9.110808 8.177089 48 H 2.675442 8.042477 6.624622 8.287342 6.081242 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128245 4.679205 2.436521 0.000000 40 H 4.977236 6.168502 6.063165 4.950504 0.000000 41 H 4.501196 6.270265 4.793162 2.503316 4.298256 42 H 6.415364 7.181845 4.510657 5.360607 4.650395 43 H 6.817139 5.595817 6.657951 8.339776 9.342869 44 H 7.260025 8.336292 3.674931 4.696780 7.128558 45 H 7.993389 6.720359 7.462421 9.316085 11.186732 46 H 5.525613 4.944565 4.318945 5.993791 9.470387 47 H 9.725528 8.521649 8.810702 10.751654 13.286372 48 H 7.841959 7.221270 6.389085 8.062060 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598377 0.000000 44 H 5.837697 4.163681 9.288344 0.000000 45 H 11.662565 9.220961 2.269544 10.095499 0.000000 46 H 8.469986 7.912941 4.787385 7.344850 4.295206 47 H 13.207954 11.094196 4.716704 11.239949 2.456075 48 H 10.513072 10.057289 6.343993 8.869044 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380513609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 -0.000000699 -0.000000558 2 9 0.000000127 -0.000000806 -0.000000355 3 9 -0.000000064 0.000000151 -0.000000191 4 8 0.000000005 0.000000414 0.000000145 5 7 -0.000000245 -0.000000318 0.000000763 6 7 0.000000115 0.000000150 -0.000000295 7 7 0.000000080 0.000000224 0.000001213 8 7 0.000000084 -0.000000345 0.000001699 9 7 -0.000000080 0.000001055 0.000000144 10 6 0.000000007 -0.000000046 -0.000000009 11 6 0.000000107 -0.000000145 -0.000000539 12 6 0.000000020 -0.000000494 0.000000335 13 6 -0.000000060 -0.000000002 -0.000000002 14 6 0.000000048 0.000000298 -0.000000884 15 6 0.000000170 -0.000000481 -0.000000486 16 6 0.000000120 -0.000000392 -0.000000075 17 6 -0.000000029 0.000000485 0.000000025 18 6 0.000000108 -0.000000201 -0.000000462 19 6 0.000000043 -0.000000340 -0.000000237 20 6 -0.000000055 0.000000535 -0.000000039 21 6 -0.000000184 -0.000000713 0.000001082 22 6 0.000000147 -0.000000896 -0.000000651 23 6 0.000000081 0.000000121 -0.000000070 24 6 0.000000002 0.000000015 -0.000000315 25 6 -0.000000470 -0.000000257 0.000001306 26 6 -0.000000009 -0.000000208 -0.000000391 27 6 -0.000000027 0.000000482 -0.000000043 28 6 -0.000000016 0.000000023 -0.000000188 29 6 -0.000000145 0.000000762 0.000000003 30 6 -0.000000060 0.000000538 -0.000000048 31 6 -0.000000028 0.000000822 0.000000044 32 1 0.000000100 -0.000000456 -0.000000658 33 1 -0.000000024 -0.000000445 0.000000431 34 1 0.000000005 -0.000000829 0.000000252 35 1 0.000000058 0.000000619 -0.000000740 36 1 0.000000091 0.000000403 -0.000000913 37 1 0.000000158 0.000000201 -0.000001241 38 1 -0.000000095 0.000000446 0.000000543 39 1 -0.000000091 0.000000774 0.000000124 40 1 0.000000105 -0.000000663 -0.000000307 41 1 -0.000000074 0.000000885 0.000000051 42 1 -0.000000063 -0.000001003 0.000000970 43 1 0.000000178 -0.000001055 -0.000000543 44 1 -0.000000263 0.000000284 0.000001783 45 1 0.000000120 -0.000000603 -0.000000468 46 1 -0.000000007 0.000000678 -0.000000072 47 1 0.000000075 -0.000000124 -0.000000249 48 1 -0.000000104 0.000001155 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000043 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= 5.46D-12 DEPred=-1.20D-11 R=-4.54D-01 Trust test=-4.54D-01 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.76024095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -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 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.567826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735711 2.573463 2 9 0 -3.567710 -1.080797 1.756224 3 9 0 -7.015168 -1.102656 -1.407324 4 8 0 -0.869542 0.254832 -1.276634 5 7 0 -2.101411 2.039943 0.701049 6 7 0 1.542116 -1.029967 0.243578 7 7 0 -1.792106 2.733222 -0.416299 8 7 0 -3.458182 3.759795 0.705530 9 7 0 8.625535 0.996978 -1.659488 10 6 0 -1.554068 -0.222830 -0.148144 11 6 0 -0.890935 -1.577609 0.259576 12 6 0 -1.412763 0.801643 1.002526 13 6 0 -3.035296 -0.462275 -0.472183 14 6 0 -0.803686 -2.531197 -0.935093 15 6 0 0.471256 -1.400488 0.875064 16 6 0 -3.968249 -0.876543 0.479099 17 6 0 -3.517117 -0.278017 -1.770391 18 6 0 2.642940 -0.980768 1.068929 19 6 0 -5.306170 -1.098200 0.197465 20 6 0 -4.851315 -0.488165 -2.104644 21 6 0 -3.097130 2.664163 1.351995 22 6 0 2.394492 -1.330955 2.373640 23 6 0 -5.726276 -0.895031 -1.109079 24 6 0 3.935802 -0.567073 0.504066 25 6 0 -2.635848 3.752548 -0.368700 26 6 0 5.120708 -0.612727 1.253604 27 6 0 3.993192 -0.111752 -0.821295 28 6 0 6.326436 -0.211343 0.702655 29 6 0 5.194616 0.291308 -1.382623 30 6 0 6.371500 0.245306 -0.622801 31 6 0 7.614125 0.659715 -1.195118 32 1 0 -1.539169 -2.019390 1.023187 33 1 0 -0.350882 1.020550 1.141925 34 1 0 -1.825744 0.413263 1.933562 35 1 0 -0.142108 -2.116931 -1.697048 36 1 0 -1.792072 -2.691360 -1.373487 37 1 0 -0.407293 -3.498350 -0.614841 38 1 0 -1.043316 1.214368 -1.337382 39 1 0 -2.808363 0.031737 -2.530127 40 1 0 -5.993341 -1.417630 0.971692 41 1 0 -5.213286 -0.341970 -3.116031 42 1 0 -3.514928 2.294125 2.278041 43 1 0 3.077212 -1.367808 3.210361 44 1 0 -2.648510 4.514067 -1.136254 45 1 0 5.108013 -0.972581 2.277360 46 1 0 3.076934 -0.078958 -1.400268 47 1 0 7.237938 -0.251506 1.289546 48 1 0 5.229505 0.643839 -2.408102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434415 0.000000 3 F 8.741260 4.679047 0.000000 4 O 4.623873 4.273435 6.295123 0.000000 5 N 5.083531 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329259 8.715381 3.126955 4.786326 7 N 5.943736 4.734911 6.555644 2.780956 1.350842 8 N 7.164154 4.954523 6.384335 4.786940 2.190602 9 N 9.356668 12.831971 15.783018 9.531729 11.033009 10 C 3.868397 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364775 2.391283 3.840160 12 C 3.680466 2.958960 6.389106 2.405964 1.448624 13 C 5.015973 2.373148 4.138110 2.419065 2.917140 14 C 3.915307 4.121490 6.391106 2.807658 5.025572 15 C 1.752094 4.146311 7.832275 3.027809 4.299472 16 C 5.225325 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249365 9.971245 4.400671 5.636390 19 C 6.528647 2.335011 2.344363 4.866963 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671746 21 C 5.965244 3.795995 6.095391 4.204368 1.343442 22 C 1.713746 5.999303 10.143446 5.147148 5.862905 23 C 7.489787 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624599 11.129421 5.190160 6.579003 25 C 7.083938 5.361427 6.620437 4.022213 2.088780 26 C 4.709848 8.715523 12.433827 6.560325 7.713688 27 C 4.973597 8.046732 11.068392 4.897744 6.640144 28 C 6.084224 9.987997 13.536796 7.477767 8.723354 29 C 6.292200 9.408156 12.289124 6.065194 7.786618 30 C 6.770532 10.305640 13.477216 7.270507 8.761479 31 C 8.196128 11.695009 14.736593 8.493714 9.994604 32 H 2.772038 2.352292 6.060886 3.302977 4.110726 33 H 3.292273 3.891145 7.444420 2.589355 2.073134 34 H 3.408384 2.301763 6.355285 3.353323 2.059409 35 H 4.377549 4.973270 6.953534 2.516181 5.183564 36 H 4.786382 3.942320 5.459473 3.088768 5.175385 37 H 3.819863 4.631927 7.073287 3.839013 5.939216 38 H 5.213674 4.605513 6.405974 0.977035 2.440561 39 H 6.462998 4.493011 4.499416 2.319493 3.869518 40 H 6.929771 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754752 5.470592 42 H 5.868732 3.415432 6.113241 4.877756 2.132966 43 H 2.449011 6.808222 11.101777 6.192168 6.687866 44 H 8.019494 6.365050 7.119604 4.617956 3.129902 45 H 4.442810 8.692035 12.671437 7.061769 7.970938 46 H 4.898033 7.424178 10.143891 3.962496 5.976666 47 H 6.786612 10.847467 14.530953 8.518972 9.634340 48 H 7.114954 9.884684 12.409022 6.215297 8.084445 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939611 2.255696 0.000000 9 N 7.609533 10.634251 12.619140 0.000000 10 C 3.223549 2.977719 4.496188 10.363224 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558385 2.426513 3.608685 10.387103 1.547111 13 C 4.667685 3.429263 4.403602 11.811609 1.535048 14 C 3.024193 5.381471 7.022434 10.093710 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517529 4.309030 4.669804 12.910733 2.578574 17 C 5.497030 3.725156 4.736833 12.209911 2.547213 18 C 1.376749 5.972374 7.734900 6.866381 4.435156 19 C 6.848781 5.234993 5.222385 14.210224 3.868332 20 C 6.832544 4.752537 5.280442 13.565740 3.843193 21 C 6.033057 2.198800 1.322379 12.217586 3.600859 22 C 2.313937 6.467526 7.934237 7.778901 4.814401 23 C 7.394418 5.396468 5.486754 14.486447 4.333887 24 C 2.451910 6.674425 8.569328 5.396371 5.539184 25 C 6.379868 1.324081 1.352869 11.665250 4.125836 26 C 3.741733 7.859450 9.644516 4.833329 6.831512 27 C 2.825747 6.459688 8.534813 4.836368 5.589057 28 C 4.875512 8.708228 10.559767 3.510786 7.926306 29 C 4.210826 7.463980 9.553099 3.513664 6.879899 30 C 5.069505 8.536792 10.523247 2.592375 7.953557 31 C 6.464841 9.663496 11.654138 1.162900 9.269886 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931738 2.727349 4.165239 9.403432 2.158223 34 H 4.035026 3.302301 3.920739 11.067067 2.193609 35 H 2.790006 5.280795 7.162726 9.304269 2.824952 36 H 4.061026 5.508384 6.979658 11.054962 2.766180 37 H 3.260367 6.386675 7.983231 10.143533 3.501704 38 H 3.771065 1.927692 4.060082 9.676658 1.934087 39 H 5.267573 3.577579 4.978972 11.507552 2.704054 40 H 7.580472 6.066834 5.770928 15.048754 4.731673 41 H 7.575999 5.333839 5.874453 13.979531 4.713006 42 H 6.384538 3.228064 2.150396 12.828780 4.008293 43 H 3.357448 7.326757 8.676282 7.751873 5.834319 44 H 7.085308 2.103133 2.148642 11.821497 4.961084 45 H 4.105507 8.282537 9.911898 5.634794 7.129412 46 H 2.441785 5.708248 7.866266 5.657898 4.799447 47 H 5.843153 9.662308 11.438469 3.490120 8.908824 48 H 4.840441 7.591825 9.740625 3.495447 7.202457 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163786 3.101741 1.395333 3.840870 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430589 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858862 5.824875 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190300 6.526999 24 C 4.937444 5.543374 7.039904 5.328387 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169193 6.689524 8.337948 6.600710 4.730885 27 C 5.212649 5.777972 7.045877 5.373704 4.116128 28 C 7.358902 7.810970 9.438497 7.674801 5.977201 29 C 6.574465 7.043211 8.314339 6.644279 5.501769 30 C 7.539533 7.971571 9.434572 7.699986 6.305959 31 C 8.913910 9.291635 10.732738 9.006057 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163328 4.173768 3.550876 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623741 4.939889 40 H 5.154343 5.089973 3.427464 5.639893 6.465342 41 H 5.621765 5.719646 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923202 6.399907 5.613214 43 H 4.949479 5.453524 7.193321 5.796519 3.499383 44 H 6.491989 4.459096 5.035332 7.285574 6.982858 45 H 6.358057 6.877033 8.610103 6.906325 4.863029 46 H 4.554670 5.167809 6.194161 4.614008 3.703126 47 H 8.300480 8.719296 10.425327 8.649493 6.876041 48 H 7.036414 7.468400 8.560269 6.974955 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638266 6.819230 0.000000 19 C 1.385093 2.783140 7.997599 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310696 6.805442 4.513111 4.996268 22 C 6.654340 7.295806 1.373546 8.005630 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797610 1.470274 9.262298 9.166517 25 C 4.891067 4.357387 7.234408 5.566050 5.089739 26 C 9.125711 9.157980 2.511751 10.491469 10.523051 27 C 8.103114 7.571867 2.480184 9.406864 8.945053 28 C 10.318576 10.149677 3.780782 11.677297 11.528212 29 C 9.422737 8.738923 3.760231 10.709525 10.101961 30 C 10.458639 9.968729 4.274034 11.783286 11.343959 31 C 11.803155 11.185474 5.703488 13.113488 12.551177 32 H 2.739080 3.840408 4.309392 3.964935 4.806067 33 H 4.138073 4.493651 3.601885 5.471379 5.750681 34 H 2.892990 4.130118 4.760257 4.172760 5.125794 35 H 4.573131 3.844173 4.086317 5.594151 4.999564 36 H 3.385466 2.992914 5.344236 4.165925 3.840263 37 H 4.555325 4.623510 4.298514 5.515393 5.570463 38 H 4.028243 2.921369 4.919089 5.086811 4.241245 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647870 1.083359 3.410568 41 H 3.841985 2.166063 8.924250 3.399966 1.084112 42 H 3.673531 4.796428 7.078575 4.364082 5.360504 43 H 7.572295 8.335509 2.219036 8.912426 9.585645 44 H 5.780116 4.911280 7.940748 6.351338 5.550897 45 H 9.253188 9.552988 2.745352 10.620591 10.891503 46 H 7.335037 6.607429 2.664310 8.594652 7.969989 47 H 11.252827 11.181911 4.657736 12.619992 12.558924 48 H 9.759414 8.818157 4.628111 10.992003 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063315 8.846821 0.000000 24 C 7.786013 2.540563 9.801304 0.000000 25 C 2.087619 7.659422 5.630177 7.912486 0.000000 26 C 8.847630 3.033577 11.104911 1.402816 9.047191 27 C 7.918431 3.774904 9.755224 1.402566 7.686470 28 C 9.873893 4.416549 12.207280 2.425100 9.858132 29 C 9.047741 4.958018 10.988544 2.425083 8.621159 30 C 9.970237 5.223011 12.161127 2.803999 9.669417 31 C 11.190914 6.628979 13.430969 4.233473 10.738274 32 H 4.946819 4.215608 4.831419 5.688059 6.037824 33 H 3.207408 3.818871 6.134438 4.615525 3.868704 34 H 2.649754 4.587630 5.116977 6.016638 4.136121 35 H 6.394347 4.860308 5.746449 4.886340 6.514141 36 H 6.149231 5.780915 4.332975 6.391115 6.576131 37 H 7.005728 4.634503 5.942485 5.357874 7.589635 38 H 3.681413 5.662939 5.141187 5.599650 3.149105 39 H 4.699354 7.278294 3.375277 7.419479 4.306502 40 H 5.019333 8.504629 2.161953 9.976473 6.308736 41 H 5.786036 9.433603 2.144037 9.841829 5.563820 42 H 1.081225 6.933368 5.151054 8.175991 3.147224 43 H 7.604789 1.080540 9.817458 2.949980 8.465623 44 H 3.132855 8.480300 6.223481 8.477134 1.081300 45 H 9.022559 2.738777 11.351467 2.164044 9.449649 46 H 7.295116 4.034303 8.845749 2.145321 6.955606 47 H 10.738652 5.079315 13.199939 3.408909 10.783037 48 H 9.356969 5.899336 11.139332 3.408914 8.699828 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711249 4.899726 6.804197 6.136585 6.993259 34 H 7.054658 6.459480 8.268210 7.765140 8.588248 35 H 6.218217 4.678503 7.157647 5.863370 7.011509 36 H 7.681722 6.358347 8.739052 7.596723 8.708125 37 H 6.509739 5.556612 7.608109 6.806789 7.743840 38 H 6.931572 5.233675 7.778666 6.306019 7.511937 39 H 8.809208 7.014403 9.693014 8.088994 9.378347 40 H 11.146724 10.229905 12.381616 11.560002 12.577641 41 H 11.223122 9.490946 12.155847 10.570249 11.864584 42 H 9.169159 8.471481 10.276754 9.657531 10.504952 43 H 2.928297 4.320989 4.264206 5.322741 5.305431 44 H 9.610213 8.099975 10.308285 8.911061 9.992323 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308628 3.266093 0.000000 34 H 9.947889 2.613179 1.780647 0.000000 35 H 8.253536 3.059570 4.236407 4.734748 0.000000 36 H 9.986895 2.501909 4.709841 4.536120 1.776806 37 H 9.053694 2.480242 4.848698 4.879249 1.774771 38 H 8.676356 4.034271 2.581471 3.457316 3.469739 39 H 10.526389 4.294649 4.527796 4.586461 3.524161 40 H 13.934617 4.494933 6.149069 4.652551 6.469012 41 H 13.009064 5.783251 6.605272 6.127333 5.557053 42 H 11.772423 4.907616 3.594989 2.551402 6.828958 43 H 6.640984 5.149686 4.662029 5.370419 5.916745 44 H 10.962717 6.969926 4.761706 5.188189 7.111025 45 H 4.582913 6.844983 5.921260 7.079247 6.683504 46 H 4.601502 5.562986 4.406993 5.949197 3.821472 47 H 2.673087 8.957342 7.696110 9.110818 8.177080 48 H 2.675442 8.042479 6.624599 8.287324 6.081257 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679207 2.436524 0.000000 40 H 4.977239 6.168502 6.063166 4.950504 0.000000 41 H 4.501199 6.270268 4.793165 2.503316 4.298257 42 H 6.415368 7.181847 4.510657 5.360608 4.650398 43 H 6.817138 5.595815 6.657954 8.339780 9.342861 44 H 7.260023 8.336291 3.674930 4.696777 7.128559 45 H 7.993376 6.720337 7.462436 9.316094 11.186729 46 H 5.525630 4.944591 4.318924 5.993793 9.470382 47 H 9.725519 8.521634 8.810715 10.751665 13.286370 48 H 7.841972 7.221289 6.389071 8.062065 11.900628 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478928 7.598374 0.000000 44 H 5.837696 4.163681 9.288348 0.000000 45 H 11.662570 9.220981 2.269548 10.095529 0.000000 46 H 8.469992 7.912909 4.787383 7.344814 4.295206 47 H 13.207962 11.094210 4.716705 11.239975 2.456076 48 H 10.513081 10.057261 6.343990 8.869012 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383085417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000301 -0.000001113 -0.000000717 2 9 0.000000066 -0.000000851 -0.000000182 3 9 0.000000044 0.000000168 -0.000000157 4 8 -0.000000127 0.000000439 0.000000177 5 7 0.000000030 -0.000000333 0.000000886 6 7 -0.000000017 -0.000000178 -0.000000514 7 7 -0.000000400 -0.000000146 0.000001014 8 7 -0.000000446 -0.000000548 0.000001358 9 7 -0.000000192 0.000001006 0.000000198 10 6 -0.000000017 -0.000000017 -0.000000003 11 6 0.000000074 -0.000000137 -0.000000507 12 6 -0.000000043 -0.000000373 0.000000402 13 6 0.000000030 0.000000024 -0.000000112 14 6 0.000000116 0.000000306 -0.000000861 15 6 0.000000001 -0.000000142 -0.000000447 16 6 0.000000031 -0.000000362 -0.000000276 17 6 -0.000000025 0.000000460 0.000000085 18 6 0.000000074 -0.000000322 -0.000000269 19 6 0.000000070 -0.000000347 -0.000000187 20 6 -0.000000015 0.000000526 0.000000012 21 6 0.000000021 -0.000000655 0.000001153 22 6 0.000000080 -0.000000634 -0.000000414 23 6 -0.000000033 0.000000115 -0.000000166 24 6 0.000000063 -0.000000012 -0.000000251 25 6 0.000000112 0.000000248 0.000001662 26 6 0.000000129 -0.000000204 -0.000000291 27 6 -0.000000037 0.000000512 -0.000000198 28 6 0.000000029 0.000000044 -0.000000171 29 6 -0.000000062 0.000000772 -0.000000059 30 6 -0.000000096 0.000000516 -0.000000009 31 6 0.000000148 0.000000900 -0.000000046 32 1 0.000000160 -0.000000468 -0.000000673 33 1 -0.000000030 -0.000000440 0.000000414 34 1 0.000000052 -0.000000788 0.000000230 35 1 0.000000054 0.000000612 -0.000000744 36 1 0.000000093 0.000000417 -0.000000899 37 1 0.000000154 0.000000195 -0.000001242 38 1 -0.000000101 0.000000426 0.000000480 39 1 -0.000000075 0.000000799 0.000000131 40 1 0.000000081 -0.000000665 -0.000000317 41 1 -0.000000082 0.000000880 0.000000066 42 1 -0.000000052 -0.000001023 0.000000985 43 1 0.000000138 -0.000001013 -0.000000578 44 1 -0.000000274 0.000000284 0.000001770 45 1 0.000000098 -0.000000566 -0.000000464 46 1 -0.000000076 0.000000647 -0.000000099 47 1 0.000000043 -0.000000097 -0.000000273 48 1 -0.000000094 0.000001138 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001770 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000046 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -2.68D-11 DEPred=-6.57D-12 R= 4.09D+00 Trust test= 4.09D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.50072808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 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3.13193 D84 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D85 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13419 0.00000 0.00000 -0.00000 -0.00000 -3.13419 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D89 -3.03675 -0.00000 0.00000 -0.00003 -0.00003 -3.03679 D90 0.10566 -0.00000 0.00000 -0.00003 -0.00003 0.10563 D91 0.11072 -0.00000 0.00000 -0.00003 -0.00003 0.11068 D92 -3.03005 -0.00000 0.00000 -0.00003 -0.00003 -3.03009 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D95 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D97 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D98 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00000 -0.00000 0.01444 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12796 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.043414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735718 2.573460 2 9 0 -3.567717 -1.080803 1.756220 3 9 0 -7.015164 -1.102651 -1.407339 4 8 0 -0.869541 0.254839 -1.276627 5 7 0 -2.101414 2.039941 0.701062 6 7 0 1.542117 -1.029970 0.243576 7 7 0 -1.792107 2.733226 -0.416283 8 7 0 -3.458189 3.759790 0.705546 9 7 0 8.625536 0.996968 -1.659498 10 6 0 -1.554068 -0.222828 -0.148140 11 6 0 -0.890935 -1.577608 0.259575 12 6 0 -1.412765 0.801641 1.002535 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803686 -2.531193 -0.935097 15 6 0 0.471256 -1.400490 0.875063 16 6 0 -3.968251 -0.876544 0.479094 17 6 0 -3.517113 -0.278009 -1.770392 18 6 0 2.642941 -0.980769 1.068928 19 6 0 -5.306172 -1.098200 0.197455 20 6 0 -4.851309 -0.488157 -2.104650 21 6 0 -3.097136 2.664156 1.352007 22 6 0 2.394493 -1.330956 2.373638 23 6 0 -5.726274 -0.895026 -1.109089 24 6 0 3.935803 -0.567074 0.504064 25 6 0 -2.635850 3.752551 -0.368680 26 6 0 5.120703 -0.612688 1.253614 27 6 0 3.993199 -0.111793 -0.821311 28 6 0 6.326431 -0.211307 0.702663 29 6 0 5.194622 0.291264 -1.382641 30 6 0 6.371500 0.245300 -0.622808 31 6 0 7.614126 0.659708 -1.195127 32 1 0 -1.539168 -2.019392 1.023185 33 1 0 -0.350884 1.020548 1.141934 34 1 0 -1.825746 0.413257 1.933569 35 1 0 -0.142109 -2.116924 -1.697051 36 1 0 -1.792073 -2.691354 -1.373490 37 1 0 -0.407293 -3.498346 -0.614848 38 1 0 -1.043316 1.214375 -1.337372 39 1 0 -2.808357 0.031748 -2.530125 40 1 0 -5.993345 -1.417633 0.971679 41 1 0 -5.213277 -0.341958 -3.116038 42 1 0 -3.514937 2.294112 2.278051 43 1 0 3.077213 -1.367812 3.210359 44 1 0 -2.648511 4.514073 -1.136231 45 1 0 5.108003 -0.972507 2.277382 46 1 0 3.076945 -0.079028 -1.400293 47 1 0 7.237928 -0.251439 1.289563 48 1 0 5.229516 0.643764 -2.408130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434424 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623871 4.273436 6.295121 0.000000 5 N 5.083532 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329266 8.715381 3.126954 4.786330 7 N 5.943736 4.734910 6.555644 2.780957 1.350842 8 N 7.164156 4.954518 6.384331 4.786939 2.190603 9 N 9.356669 12.831979 15.783013 9.531728 11.033018 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391283 3.840160 12 C 3.680467 2.958962 6.389108 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915307 4.121491 6.391103 2.807660 5.025572 15 C 1.752095 4.146317 7.832277 3.027808 4.299474 16 C 5.225332 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249372 9.971246 4.400668 5.636392 19 C 6.528654 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965246 3.795992 6.095389 4.204367 1.343442 22 C 1.713746 5.999311 10.143449 5.147144 5.862903 23 C 7.489792 3.592197 1.339141 4.993807 5.003028 24 C 3.981609 7.624607 11.129420 5.190157 6.579006 25 C 7.083939 5.361426 6.620437 4.022214 2.088780 26 C 4.709849 8.715526 12.433825 6.560316 7.713672 27 C 4.973598 8.046744 11.068391 4.897751 6.640172 28 C 6.084225 9.988001 13.536793 7.477759 8.723341 29 C 6.292201 9.408167 12.289121 6.065199 7.786645 30 C 6.770533 10.305647 13.477212 7.270506 8.761486 31 C 8.196129 11.695017 14.736589 8.493713 9.994613 32 H 2.772039 2.352297 6.060890 3.302977 4.110726 33 H 3.292273 3.891148 7.444420 2.589354 2.073134 34 H 3.408387 2.301767 6.355289 3.353323 2.059409 35 H 4.377549 4.973270 6.953529 2.516182 5.183565 36 H 4.786383 3.942319 5.459469 3.088770 5.175385 37 H 3.819863 4.631929 7.073285 3.839014 5.939216 38 H 5.213673 4.605513 6.405972 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319490 3.869519 40 H 6.929780 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868735 3.415427 6.113239 4.877754 2.132966 43 H 2.449010 6.808230 11.101780 6.192165 6.687865 44 H 8.019494 6.365049 7.119604 4.617956 3.129902 45 H 4.442810 8.692034 12.671436 7.061756 7.970905 46 H 4.898034 7.424194 10.143891 3.962513 5.976715 47 H 6.786613 10.847469 14.530949 8.518961 9.634317 48 H 7.114955 9.884698 12.409019 6.215309 8.084487 6 7 8 9 10 6 N 0.000000 7 N 5.070908 0.000000 8 N 6.939616 2.255696 0.000000 9 N 7.609534 10.634259 12.619153 0.000000 10 C 3.223551 2.977720 4.496187 10.363226 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558390 2.426513 3.608685 10.387110 1.547112 13 C 4.667686 3.429263 4.403600 11.811608 1.535048 14 C 3.024191 5.381473 7.022433 10.093706 2.551651 15 C 1.297229 4.886512 6.488279 8.869278 2.556516 16 C 5.517532 4.309030 4.669800 12.910736 2.578575 17 C 5.497027 3.725156 4.736830 12.209905 2.547212 18 C 1.376750 5.972375 7.734904 6.866382 4.435156 19 C 6.848784 5.234993 5.222381 14.210225 3.868332 20 C 6.832541 4.752537 5.280439 13.565733 3.843193 21 C 6.033063 2.198800 1.322379 12.217599 3.600857 22 C 2.313937 6.467523 7.934237 7.778902 4.814400 23 C 7.394418 5.396467 5.486750 14.486443 4.333887 24 C 2.451910 6.674427 8.569333 5.396371 5.539184 25 C 6.379872 1.324081 1.352869 11.665259 4.125836 26 C 3.741735 7.859431 9.644498 4.833329 6.831506 27 C 2.825745 6.459717 8.534848 4.836369 5.589066 28 C 4.875513 8.708213 10.559754 3.510786 7.926302 29 C 4.210824 7.464008 9.553133 3.513664 6.879906 30 C 5.069505 8.536798 10.523258 2.592375 7.953558 31 C 6.464841 9.663503 11.654150 1.162900 9.269888 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931744 2.727349 4.165240 9.403441 2.158223 34 H 4.035031 3.302301 3.920739 11.067075 2.193609 35 H 2.790004 5.280797 7.162725 9.304265 2.824952 36 H 4.061025 5.508386 6.979656 11.054958 2.766180 37 H 3.260364 6.386676 7.983230 10.143528 3.501704 38 H 3.771066 1.927693 4.060082 9.676659 1.934087 39 H 5.267569 3.577579 4.978971 11.507543 2.704053 40 H 7.580475 6.066833 5.770923 15.048757 4.731674 41 H 7.575996 5.333839 5.874451 13.979520 4.713006 42 H 6.384544 3.228064 2.150396 12.828794 4.008291 43 H 3.357448 7.326754 8.676282 7.751876 5.834318 44 H 7.085311 2.103133 2.148642 11.821505 4.961084 45 H 4.105511 8.282501 9.911860 5.634794 7.129402 46 H 2.441781 5.708302 7.866324 5.657899 4.799463 47 H 5.843155 9.662281 11.438442 3.490120 8.908816 48 H 4.840439 7.591871 9.740679 3.495448 7.202469 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430592 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858860 5.824879 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574178 6.191600 4.755696 2.439139 23 C 5.071456 5.093525 2.798980 5.190297 6.527000 24 C 4.937444 5.543377 7.039904 5.328387 3.582640 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169196 6.689512 8.337944 6.600720 4.730887 27 C 5.212647 5.777994 7.045882 5.373690 4.116127 28 C 7.358904 7.810962 9.438493 7.674809 5.977202 29 C 6.574463 7.043232 8.314343 6.644266 5.501768 30 C 7.539533 7.971577 9.434572 7.699983 6.305959 31 C 8.913910 9.291642 10.732737 9.006054 7.716909 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550873 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745173 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154346 5.089975 3.427464 5.639891 6.465347 41 H 5.621765 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923199 6.399904 5.613216 43 H 4.949479 5.453523 7.193322 5.796520 3.499384 44 H 6.491990 4.459096 5.035332 7.285575 6.982858 45 H 6.358062 6.877009 8.610096 6.906345 4.863033 46 H 4.554665 5.167848 6.194170 4.613981 3.703123 47 H 8.300482 8.719280 10.425321 8.649506 6.876043 48 H 7.036410 7.468431 8.560276 6.974934 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819227 0.000000 19 C 1.385093 2.783140 7.997603 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749316 4.310695 6.805446 4.513109 4.996267 22 C 6.654344 7.295804 1.373546 8.005635 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797606 1.470274 9.262300 9.166513 25 C 4.891066 4.357388 7.234408 5.566050 5.089740 26 C 9.125711 9.157974 2.511752 10.491469 10.523045 27 C 8.103122 7.571866 2.480185 9.406868 8.945050 28 C 10.318575 10.149669 3.780783 11.677297 11.528205 29 C 9.422743 8.738921 3.760231 10.709528 10.101957 30 C 10.458642 9.968724 4.274034 11.783287 11.343953 31 C 11.803158 11.185468 5.703489 13.113489 12.551171 32 H 2.739084 3.840410 4.309393 3.964939 4.806070 33 H 4.138074 4.493651 3.601887 5.471381 5.750681 34 H 2.892993 4.130120 4.760260 4.172763 5.125796 35 H 4.573129 3.844169 4.086318 5.594148 4.999558 36 H 3.385463 2.992912 5.344236 4.165921 3.840260 37 H 4.555325 4.623509 4.298514 5.515392 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610220 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673527 4.796426 7.078579 4.364079 5.360502 43 H 7.572300 8.335507 2.219037 8.912431 9.585645 44 H 5.780116 4.911281 7.940748 6.351338 5.550898 45 H 9.253186 9.552980 2.745353 10.620590 10.891497 46 H 7.335047 6.607432 2.664309 8.594659 7.969989 47 H 11.252825 11.181902 4.657736 12.619990 12.558916 48 H 9.759423 8.818157 4.628111 10.992008 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063313 8.846823 0.000000 24 C 7.786019 2.540563 9.801303 0.000000 25 C 2.087619 7.659419 5.630177 7.912488 0.000000 26 C 8.847614 3.033576 11.104908 1.402817 9.047169 27 C 7.918462 3.774906 9.755225 1.402567 7.686502 28 C 9.873882 4.416549 12.207277 2.425100 9.858114 29 C 9.047772 4.958020 10.988544 2.425083 8.621190 30 C 9.970247 5.223013 12.161125 2.804000 9.669423 31 C 11.190926 6.628981 13.430966 4.233473 10.738282 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207409 3.818869 6.134439 4.615530 3.868703 34 H 2.649753 4.587631 5.116980 6.016642 4.136121 35 H 6.394346 4.860310 5.746444 4.886340 6.514142 36 H 6.149229 5.780916 4.332971 6.391114 6.576132 37 H 7.005727 4.634505 5.942483 5.357873 7.589636 38 H 3.681413 5.662935 5.141184 5.599650 3.149106 39 H 4.699353 7.278289 3.375277 7.419473 4.306504 40 H 5.019331 8.504636 2.161953 9.976478 6.308735 41 H 5.786035 9.433601 2.144037 9.841823 5.563822 42 H 1.081225 6.933370 5.151051 8.175998 3.147224 43 H 7.604790 1.080540 9.817461 2.949982 8.465620 44 H 3.132855 8.480297 6.223481 8.477135 1.081300 45 H 9.022525 2.738775 11.351465 2.164044 9.449608 46 H 7.295169 4.034305 8.845751 2.145321 6.955663 47 H 10.738628 5.079315 13.199934 3.408909 10.783005 48 H 9.357016 5.899338 11.139332 3.408915 8.699879 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135811 8.077100 7.514723 8.391472 33 H 5.711235 4.899753 6.804187 6.136610 6.993267 34 H 7.054648 6.459501 8.268204 7.765160 8.588255 35 H 6.218227 4.678487 7.157654 5.863355 7.011506 36 H 7.681732 6.358334 8.739059 7.596710 8.708122 37 H 6.509755 5.556591 7.608121 6.806770 7.743836 38 H 6.931559 5.233691 7.778655 6.306033 7.511938 39 H 8.809198 7.014400 9.693004 8.088989 9.378339 40 H 11.146726 10.229911 12.381618 11.560008 12.577645 41 H 11.223115 9.490940 12.155838 10.570242 11.864575 42 H 9.169146 8.471512 10.276745 9.657561 10.504963 43 H 2.928296 4.320992 4.264207 5.322745 5.305434 44 H 9.610189 8.100007 10.308265 8.911093 9.992328 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308637 3.266092 0.000000 34 H 9.947897 2.613179 1.780647 0.000000 35 H 8.253532 3.059570 4.236409 4.734749 0.000000 36 H 9.986891 2.501908 4.709841 4.536120 1.776806 37 H 9.053689 2.480242 4.848699 4.879250 1.774771 38 H 8.676358 4.034271 2.581471 3.457317 3.469740 39 H 10.526381 4.294650 4.527794 4.586462 3.524156 40 H 13.934621 4.494937 6.149072 4.652556 6.469010 41 H 13.009054 5.783254 6.605272 6.127336 5.557047 42 H 11.772437 4.907613 3.594990 2.551402 6.828956 43 H 6.640988 5.149686 4.662027 5.370420 5.916746 44 H 10.962724 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844989 5.921230 7.079225 6.683524 46 H 4.601503 5.562981 4.407040 5.949231 3.821440 47 H 2.673087 8.957345 7.696091 9.110804 8.177093 48 H 2.675443 8.042476 6.624636 8.287352 6.081233 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128245 4.679205 2.436521 0.000000 40 H 4.977235 6.168502 6.063165 4.950504 0.000000 41 H 4.501196 6.270265 4.793162 2.503316 4.298256 42 H 6.415363 7.181845 4.510657 5.360607 4.650394 43 H 6.817139 5.595817 6.657951 8.339775 9.342869 44 H 7.260025 8.336292 3.674931 4.696779 7.128558 45 H 7.993395 6.720369 7.462415 9.316083 11.186731 46 H 5.525605 4.944551 4.318958 5.993794 9.470390 47 H 9.725531 8.521654 8.810698 10.751653 13.286371 48 H 7.841952 7.221258 6.389096 8.062062 11.900634 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478927 7.598377 0.000000 44 H 5.837697 4.163681 9.288344 0.000000 45 H 11.662564 9.220949 2.269542 10.095486 0.000000 46 H 8.469988 7.912958 4.787387 7.344872 4.295206 47 H 13.207953 11.094189 4.716704 11.239940 2.456075 48 H 10.513074 10.057306 6.343995 8.869066 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379788029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1624 763. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 -0.000000005 -0.000000702 -0.000000540 2 9 0.000000137 -0.000000808 -0.000000339 3 9 -0.000000023 0.000000156 -0.000000179 4 8 0.000000017 0.000000407 0.000000124 5 7 -0.000000232 -0.000000388 0.000000789 6 7 0.000000137 0.000000146 -0.000000251 7 7 0.000000102 0.000000262 0.000001167 8 7 0.000000090 -0.000000329 0.000001688 9 7 -0.000000032 0.000001068 0.000000121 10 6 0.000000034 -0.000000039 0.000000010 11 6 0.000000098 -0.000000151 -0.000000539 12 6 0.000000011 -0.000000520 0.000000330 13 6 -0.000000021 0.000000013 0.000000006 14 6 0.000000075 0.000000289 -0.000000893 15 6 0.000000189 -0.000000476 -0.000000520 16 6 0.000000071 -0.000000405 -0.000000041 17 6 -0.000000057 0.000000488 -0.000000025 18 6 0.000000081 -0.000000191 -0.000000547 19 6 0.000000029 -0.000000339 -0.000000257 20 6 -0.000000085 0.000000525 -0.000000018 21 6 -0.000000204 -0.000000673 0.000001084 22 6 0.000000188 -0.000000894 -0.000000641 23 6 0.000000064 0.000000123 -0.000000094 24 6 0.000000025 0.000000031 -0.000000330 25 6 -0.000000502 -0.000000260 0.000001322 26 6 -0.000000055 -0.000000211 -0.000000401 27 6 -0.000000017 0.000000467 -0.000000003 28 6 0.000000007 0.000000046 -0.000000215 29 6 -0.000000109 0.000000753 0.000000026 30 6 -0.000000023 0.000000564 -0.000000100 31 6 -0.000000185 0.000000771 0.000000119 32 1 0.000000091 -0.000000453 -0.000000649 33 1 -0.000000010 -0.000000441 0.000000433 34 1 0.000000001 -0.000000837 0.000000258 35 1 0.000000049 0.000000615 -0.000000731 36 1 0.000000088 0.000000407 -0.000000909 37 1 0.000000151 0.000000212 -0.000001242 38 1 -0.000000096 0.000000453 0.000000550 39 1 -0.000000082 0.000000774 0.000000127 40 1 0.000000111 -0.000000661 -0.000000310 41 1 -0.000000069 0.000000884 0.000000057 42 1 -0.000000065 -0.000001010 0.000000975 43 1 0.000000179 -0.000001053 -0.000000535 44 1 -0.000000258 0.000000280 0.000001781 45 1 0.000000127 -0.000000606 -0.000000473 46 1 0.000000009 0.000000684 -0.000000065 47 1 0.000000074 -0.000000129 -0.000000252 48 1 -0.000000105 0.000001155 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001781 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000046 Search for a local minimum. Step number 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= 9.09D-12 DEPred=-1.04D-11 R=-8.72D-01 Trust test=-8.72D-01 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-4.24258500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 -0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 -0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 -0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 -0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00001 -0.00001 0.00645 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13224 D5 -2.78680 0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D10 -0.99325 -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 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.084737D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735710 2.573462 2 9 0 -3.567710 -1.080800 1.756223 3 9 0 -7.015168 -1.102656 -1.407325 4 8 0 -0.869542 0.254834 -1.276633 5 7 0 -2.101412 2.039942 0.701051 6 7 0 1.542116 -1.029967 0.243577 7 7 0 -1.792107 2.733223 -0.416296 8 7 0 -3.458183 3.759794 0.705534 9 7 0 8.625537 0.996974 -1.659489 10 6 0 -1.554068 -0.222829 -0.148144 11 6 0 -0.890935 -1.577608 0.259575 12 6 0 -1.412763 0.801643 1.002527 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803685 -2.531196 -0.935095 15 6 0 0.471256 -1.400488 0.875064 16 6 0 -3.968249 -0.876544 0.479098 17 6 0 -3.517117 -0.278015 -1.770391 18 6 0 2.642940 -0.980767 1.068928 19 6 0 -5.306170 -1.098201 0.197463 20 6 0 -4.851315 -0.488163 -2.104645 21 6 0 -3.097131 2.664162 1.351997 22 6 0 2.394492 -1.330954 2.373639 23 6 0 -5.726276 -0.895030 -1.109080 24 6 0 3.935803 -0.567073 0.504066 25 6 0 -2.635850 3.752548 -0.368696 26 6 0 5.120707 -0.612719 1.253607 27 6 0 3.993194 -0.111761 -0.821298 28 6 0 6.326435 -0.211336 0.702657 29 6 0 5.194618 0.291298 -1.382627 30 6 0 6.371500 0.245304 -0.622802 31 6 0 7.614126 0.659712 -1.195119 32 1 0 -1.539169 -2.019390 1.023185 33 1 0 -0.350883 1.020550 1.141926 34 1 0 -1.825744 0.413261 1.933563 35 1 0 -0.142108 -2.116929 -1.697050 36 1 0 -1.792072 -2.691358 -1.373489 37 1 0 -0.407292 -3.498349 -0.614844 38 1 0 -1.043316 1.214370 -1.337380 39 1 0 -2.808363 0.031740 -2.530127 40 1 0 -5.993341 -1.417632 0.971690 41 1 0 -5.213286 -0.341967 -3.116032 42 1 0 -3.514930 2.294122 2.278044 43 1 0 3.077212 -1.367808 3.210360 44 1 0 -2.648512 4.514068 -1.136249 45 1 0 5.108010 -0.972565 2.277365 46 1 0 3.076937 -0.078973 -1.400274 47 1 0 7.237936 -0.251492 1.289551 48 1 0 5.229509 0.643822 -2.408108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434414 0.000000 3 F 8.741260 4.679047 0.000000 4 O 4.623872 4.273435 6.295123 0.000000 5 N 5.083529 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329260 8.715381 3.126955 4.786327 7 N 5.943734 4.734911 6.555644 2.780956 1.350842 8 N 7.164152 4.954523 6.384335 4.786940 2.190602 9 N 9.356668 12.831972 15.783018 9.531730 11.033013 10 C 3.868396 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364775 2.391283 3.840160 12 C 3.680465 2.958960 6.389106 2.405964 1.448624 13 C 5.015973 2.373148 4.138110 2.419065 2.917140 14 C 3.915308 4.121490 6.391106 2.807659 5.025572 15 C 1.752094 4.146311 7.832276 3.027809 4.299472 16 C 5.225325 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249365 9.971245 4.400671 5.636391 19 C 6.528646 2.335011 2.344363 4.866963 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671746 21 C 5.965242 3.795995 6.095390 4.204368 1.343442 22 C 1.713746 5.999303 10.143446 5.147147 5.862904 23 C 7.489787 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624600 11.129421 5.190160 6.579004 25 C 7.083937 5.361427 6.620437 4.022213 2.088780 26 C 4.709848 8.715522 12.433827 6.560324 7.713685 27 C 4.973597 8.046734 11.068393 4.897747 6.640151 28 C 6.084224 9.987997 13.536796 7.477767 8.723352 29 C 6.292200 9.408158 12.289125 6.065196 7.786625 30 C 6.770532 10.305640 13.477216 7.270508 8.761482 31 C 8.196128 11.695010 14.736594 8.493715 9.994608 32 H 2.772038 2.352292 6.060887 3.302977 4.110726 33 H 3.292271 3.891145 7.444419 2.589355 2.073134 34 H 3.408383 2.301763 6.355285 3.353323 2.059409 35 H 4.377550 4.973269 6.953534 2.516181 5.183564 36 H 4.786383 3.942320 5.459473 3.088768 5.175385 37 H 3.819864 4.631927 7.073287 3.839013 5.939216 38 H 5.213672 4.605513 6.405974 0.977035 2.440561 39 H 6.462998 4.493011 4.499415 2.319493 3.869518 40 H 6.929771 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754752 5.470591 42 H 5.868730 3.415433 6.113240 4.877756 2.132966 43 H 2.449011 6.808221 11.101777 6.192168 6.687865 44 H 8.019492 6.365050 7.119603 4.617956 3.129902 45 H 4.442809 8.692033 12.671437 7.061767 7.970931 46 H 4.898034 7.424181 10.143893 3.962501 5.976677 47 H 6.786612 10.847466 14.530952 8.518971 9.634336 48 H 7.114954 9.884687 12.409023 6.215301 8.084456 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939612 2.255696 0.000000 9 N 7.609533 10.634255 12.619144 0.000000 10 C 3.223550 2.977720 4.496188 10.363225 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558386 2.426513 3.608685 10.387105 1.547111 13 C 4.667686 3.429263 4.403602 11.811610 1.535048 14 C 3.024192 5.381472 7.022434 10.093709 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517529 4.309030 4.669804 12.910734 2.578574 17 C 5.497030 3.725156 4.736832 12.209911 2.547213 18 C 1.376749 5.972375 7.734901 6.866381 4.435156 19 C 6.848782 5.234993 5.222385 14.210225 3.868332 20 C 6.832544 4.752537 5.280442 13.565741 3.843193 21 C 6.033059 2.198800 1.322379 12.217590 3.600859 22 C 2.313936 6.467525 7.934236 7.778901 4.814401 23 C 7.394418 5.396468 5.486753 14.486448 4.333887 24 C 2.451909 6.674426 8.569329 5.396371 5.539184 25 C 6.379869 1.324081 1.352869 11.665254 4.125836 26 C 3.741734 7.859447 9.644512 4.833329 6.831511 27 C 2.825747 6.459695 8.534822 4.836368 5.589059 28 C 4.875512 8.708226 10.559765 3.510786 7.926306 29 C 4.210825 7.463988 9.553107 3.513664 6.879901 30 C 5.069505 8.536795 10.523251 2.592375 7.953558 31 C 6.464841 9.663500 11.654142 1.162900 9.269888 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931739 2.727349 4.165239 9.403435 2.158223 34 H 4.035027 3.302301 3.920739 11.067069 2.193609 35 H 2.790005 5.280795 7.162726 9.304268 2.824952 36 H 4.061026 5.508384 6.979658 11.054961 2.766180 37 H 3.260366 6.386675 7.983231 10.143530 3.501704 38 H 3.771065 1.927693 4.060082 9.676659 1.934087 39 H 5.267573 3.577579 4.978972 11.507552 2.704054 40 H 7.580472 6.066834 5.770928 15.048755 4.731673 41 H 7.576000 5.333839 5.874453 13.979531 4.713006 42 H 6.384539 3.228064 2.150396 12.828784 4.008293 43 H 3.357448 7.326756 8.676281 7.751874 5.834319 44 H 7.085309 2.103133 2.148642 11.821501 4.961084 45 H 4.105507 8.282530 9.911890 5.634794 7.129410 46 H 2.441784 5.708261 7.866280 5.657898 4.799451 47 H 5.843154 9.662303 11.438464 3.490120 8.908822 48 H 4.840441 7.591837 9.740638 3.495447 7.202460 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163786 3.101741 1.395333 3.840870 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858862 5.824875 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574178 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190300 6.526999 24 C 4.937444 5.543375 7.039905 5.328387 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169194 6.689521 8.337948 6.600712 4.730885 27 C 5.212649 5.777977 7.045879 5.373701 4.116128 28 C 7.358903 7.810969 9.438497 7.674803 5.977201 29 C 6.574465 7.043217 8.314341 6.644275 5.501768 30 C 7.539533 7.971573 9.434573 7.699985 6.305959 31 C 8.913910 9.291637 10.732739 9.006056 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163328 4.173768 3.550875 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404579 2.743662 3.774721 3.745173 39 H 3.748196 3.875577 2.128540 3.623741 4.939889 40 H 5.154343 5.089973 3.427464 5.639892 6.465342 41 H 5.621765 5.719645 3.427543 5.384587 7.025904 42 H 5.094101 2.876377 3.923202 6.399906 5.613214 43 H 4.949479 5.453523 7.193321 5.796519 3.499383 44 H 6.491989 4.459096 5.035332 7.285574 6.982858 45 H 6.358058 6.877028 8.610102 6.906329 4.863030 46 H 4.554669 5.167818 6.194164 4.614002 3.703125 47 H 8.300480 8.719293 10.425326 8.649495 6.876042 48 H 7.036413 7.468408 8.560272 6.974950 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819230 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310696 6.805443 4.513111 4.996267 22 C 6.654340 7.295806 1.373546 8.005630 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797610 1.470274 9.262298 9.166517 25 C 4.891067 4.357387 7.234408 5.566050 5.089738 26 C 9.125710 9.157980 2.511751 10.491468 10.523050 27 C 8.103116 7.571868 2.480184 9.406865 8.945054 28 C 10.318575 10.149676 3.780782 11.677297 11.528212 29 C 9.422739 8.738925 3.760231 10.709526 10.101962 30 C 10.458640 9.968730 4.274034 11.783286 11.343959 31 C 11.803156 11.185474 5.703488 13.113489 12.551178 32 H 2.739080 3.840408 4.309392 3.964935 4.806068 33 H 4.138073 4.493651 3.601885 5.471379 5.750681 34 H 2.892990 4.130118 4.760257 4.172760 5.125794 35 H 4.573131 3.844173 4.086318 5.594151 4.999564 36 H 3.385465 2.992915 5.344236 4.165925 3.840264 37 H 4.555325 4.623511 4.298514 5.515393 5.570463 38 H 4.028243 2.921369 4.919089 5.086811 4.241246 39 H 3.350485 1.084195 6.610226 3.867241 2.150578 40 H 2.153236 3.866448 8.647870 1.083359 3.410568 41 H 3.841985 2.166063 8.924250 3.399966 1.084112 42 H 3.673530 4.796427 7.078575 4.364082 5.360503 43 H 7.572295 8.335508 2.219036 8.912426 9.585645 44 H 5.780116 4.911280 7.940748 6.351338 5.550896 45 H 9.253187 9.552987 2.745352 10.620590 10.891502 46 H 7.335039 6.607432 2.664310 8.594654 7.969991 47 H 11.252826 11.181910 4.657736 12.619991 12.558923 48 H 9.759417 8.818159 4.628111 10.992005 10.148718 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063314 8.846820 0.000000 24 C 7.786015 2.540563 9.801304 0.000000 25 C 2.087619 7.659421 5.630177 7.912487 0.000000 26 C 8.847626 3.033576 11.104910 1.402816 9.047187 27 C 7.918438 3.774905 9.755226 1.402566 7.686479 28 C 9.873891 4.416549 12.207280 2.425100 9.858130 29 C 9.047749 4.958018 10.988545 2.425083 8.621168 30 C 9.970240 5.223011 12.161128 2.803999 9.669420 31 C 11.190918 6.628980 13.430970 4.233473 10.738278 32 H 4.946819 4.215608 4.831419 5.688059 6.037824 33 H 3.207408 3.818870 6.134438 4.615526 3.868704 34 H 2.649753 4.587630 5.116976 6.016639 4.136121 35 H 6.394347 4.860309 5.746449 4.886340 6.514141 36 H 6.149231 5.780915 4.332975 6.391114 6.576131 37 H 7.005728 4.634504 5.942485 5.357873 7.589635 38 H 3.681413 5.662938 5.141187 5.599651 3.149105 39 H 4.699353 7.278294 3.375277 7.419480 4.306502 40 H 5.019333 8.504629 2.161953 9.976473 6.308736 41 H 5.786035 9.433603 2.144037 9.841829 5.563819 42 H 1.081225 6.933367 5.151053 8.175992 3.147224 43 H 7.604788 1.080540 9.817458 2.949981 8.465622 44 H 3.132855 8.480299 6.223481 8.477135 1.081300 45 H 9.022551 2.738776 11.351466 2.164044 9.449641 46 H 7.295129 4.034304 8.845751 2.145321 6.955619 47 H 10.738647 5.079315 13.199938 3.408909 10.783031 48 H 9.356981 5.899336 11.139334 3.408914 8.699841 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810710 6.135813 8.077098 7.514725 8.391472 33 H 5.711246 4.899733 6.804195 6.136592 6.993262 34 H 7.054656 6.459485 8.268209 7.765145 8.588250 35 H 6.218219 4.678500 7.157648 5.863366 7.011508 36 H 7.681724 6.358344 8.739053 7.596720 8.708124 37 H 6.509742 5.556606 7.608110 6.806784 7.743838 38 H 6.931569 5.233679 7.778665 6.306024 7.511939 39 H 8.809207 7.014404 9.693014 8.088995 9.378347 40 H 11.146723 10.229907 12.381616 11.560004 12.577642 41 H 11.223122 9.490946 12.155847 10.570250 11.864584 42 H 9.169156 8.471488 10.276752 9.657538 10.504955 43 H 2.928296 4.320989 4.264206 5.322741 5.305432 44 H 9.610209 8.099984 10.308282 8.911070 9.992327 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308631 3.266093 0.000000 34 H 9.947891 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236407 4.734748 0.000000 36 H 9.986894 2.501908 4.709841 4.536120 1.776806 37 H 9.053692 2.480242 4.848698 4.879249 1.774771 38 H 8.676358 4.034271 2.581471 3.457316 3.469739 39 H 10.526390 4.294650 4.527796 4.586461 3.524161 40 H 13.934618 4.494933 6.149069 4.652551 6.469012 41 H 13.009064 5.783252 6.605272 6.127333 5.557053 42 H 11.772427 4.907616 3.594989 2.551402 6.828958 43 H 6.640985 5.149686 4.662028 5.370419 5.916745 44 H 10.962721 6.969926 4.761706 5.188189 7.111025 45 H 4.582913 6.844984 5.921254 7.079242 6.683508 46 H 4.601503 5.562985 4.407003 5.949205 3.821465 47 H 2.673087 8.957342 7.696106 9.110815 8.177083 48 H 2.675442 8.042479 6.624608 8.287331 6.081251 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128246 4.679207 2.436524 0.000000 40 H 4.977239 6.168502 6.063166 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415368 7.181847 4.510657 5.360608 4.650398 43 H 6.817139 5.595816 6.657953 8.339780 9.342861 44 H 7.260023 8.336291 3.674930 4.696777 7.128559 45 H 7.993380 6.720343 7.462432 9.316093 11.186728 46 H 5.525624 4.944581 4.318933 5.993796 9.470384 47 H 9.725521 8.521637 8.810713 10.751664 13.286369 48 H 7.841968 7.221281 6.389078 8.062067 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478928 7.598373 0.000000 44 H 5.837695 4.163681 9.288346 0.000000 45 H 11.662570 9.220973 2.269546 10.095521 0.000000 46 H 8.469993 7.912921 4.787384 7.344828 4.295206 47 H 13.207962 11.094205 4.716704 11.239969 2.456076 48 H 10.513082 10.057272 6.343991 8.869026 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382697901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3501 3073. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000321 -0.000001115 -0.000000755 2 9 0.000000053 -0.000000844 -0.000000224 3 9 0.000000015 0.000000163 -0.000000164 4 8 -0.000000136 0.000000437 0.000000173 5 7 0.000000018 -0.000000339 0.000000923 6 7 -0.000000028 -0.000000178 -0.000000557 7 7 -0.000000390 -0.000000165 0.000000999 8 7 -0.000000438 -0.000000573 0.000001350 9 7 -0.000000146 0.000001020 0.000000180 10 6 -0.000000031 -0.000000027 0.000000008 11 6 0.000000069 -0.000000137 -0.000000496 12 6 -0.000000043 -0.000000370 0.000000408 13 6 -0.000000000 0.000000020 -0.000000121 14 6 0.000000113 0.000000302 -0.000000858 15 6 -0.000000050 -0.000000149 -0.000000408 16 6 0.000000056 -0.000000361 -0.000000263 17 6 0.000000001 0.000000458 0.000000123 18 6 0.000000079 -0.000000337 -0.000000229 19 6 0.000000106 -0.000000345 -0.000000157 20 6 -0.000000002 0.000000531 -0.000000002 21 6 0.000000028 -0.000000638 0.000001132 22 6 0.000000065 -0.000000634 -0.000000377 23 6 -0.000000032 0.000000114 -0.000000166 24 6 0.000000067 -0.000000009 -0.000000254 25 6 0.000000089 0.000000276 0.000001694 26 6 0.000000244 -0.000000192 -0.000000276 27 6 0.000000010 0.000000549 -0.000000276 28 6 0.000000055 0.000000113 -0.000000365 29 6 0.000000134 0.000000777 0.000000032 30 6 0.000000012 0.000000546 -0.000000045 31 6 -0.000000207 0.000000783 0.000000114 32 1 0.000000171 -0.000000462 -0.000000685 33 1 -0.000000036 -0.000000437 0.000000415 34 1 0.000000059 -0.000000780 0.000000214 35 1 0.000000057 0.000000614 -0.000000749 36 1 0.000000098 0.000000419 -0.000000897 37 1 0.000000154 0.000000193 -0.000001241 38 1 -0.000000100 0.000000430 0.000000474 39 1 -0.000000076 0.000000798 0.000000130 40 1 0.000000075 -0.000000666 -0.000000320 41 1 -0.000000088 0.000000880 0.000000057 42 1 -0.000000045 -0.000001022 0.000000976 43 1 0.000000138 -0.000001011 -0.000000580 44 1 -0.000000268 0.000000281 0.000001765 45 1 0.000000083 -0.000000569 -0.000000458 46 1 -0.000000105 0.000000641 -0.000000103 47 1 -0.000000025 -0.000000102 -0.000000284 48 1 -0.000000124 0.000001115 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001765 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000053 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 1.55D-11 DEPred=-8.08D-12 R=-1.91D+00 Trust test=-1.91D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-5.18930304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.180632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735718 2.573459 2 9 0 -3.567717 -1.080805 1.756219 3 9 0 -7.015164 -1.102650 -1.407340 4 8 0 -0.869541 0.254841 -1.276626 5 7 0 -2.101415 2.039941 0.701064 6 7 0 1.542117 -1.029970 0.243575 7 7 0 -1.792109 2.733227 -0.416279 8 7 0 -3.458191 3.759789 0.705550 9 7 0 8.625538 0.996963 -1.659499 10 6 0 -1.554068 -0.222827 -0.148140 11 6 0 -0.890934 -1.577608 0.259573 12 6 0 -1.412765 0.801640 1.002536 13 6 0 -3.035295 -0.462271 -0.472183 14 6 0 -0.803685 -2.531191 -0.935100 15 6 0 0.471257 -1.400490 0.875062 16 6 0 -3.968251 -0.876544 0.479093 17 6 0 -3.517113 -0.278007 -1.770392 18 6 0 2.642941 -0.980768 1.068927 19 6 0 -5.306172 -1.098201 0.197454 20 6 0 -4.851309 -0.488154 -2.104650 21 6 0 -3.097138 2.664154 1.352010 22 6 0 2.394493 -1.330955 2.373638 23 6 0 -5.726274 -0.895026 -1.109090 24 6 0 3.935804 -0.567074 0.504064 25 6 0 -2.635852 3.752551 -0.368675 26 6 0 5.120702 -0.612678 1.253617 27 6 0 3.993201 -0.111804 -0.821315 28 6 0 6.326429 -0.211298 0.702666 29 6 0 5.194626 0.291252 -1.382646 30 6 0 6.371501 0.245298 -0.622809 31 6 0 7.614127 0.659704 -1.195128 32 1 0 -1.539168 -2.019392 1.023183 33 1 0 -0.350885 1.020548 1.141936 34 1 0 -1.825747 0.413255 1.933569 35 1 0 -0.142109 -2.116921 -1.697053 36 1 0 -1.792072 -2.691352 -1.373493 37 1 0 -0.407292 -3.498345 -0.614852 38 1 0 -1.043317 1.214377 -1.337370 39 1 0 -2.808357 0.031751 -2.530124 40 1 0 -5.993345 -1.417635 0.971677 41 1 0 -5.213277 -0.341955 -3.116038 42 1 0 -3.514939 2.294109 2.278053 43 1 0 3.077213 -1.367812 3.210359 44 1 0 -2.648513 4.514075 -1.136225 45 1 0 5.108000 -0.972486 2.277389 46 1 0 3.076949 -0.079047 -1.400300 47 1 0 7.237925 -0.251421 1.289569 48 1 0 5.229521 0.643742 -2.408138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623870 4.273436 6.295121 0.000000 5 N 5.083531 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329266 8.715381 3.126955 4.786332 7 N 5.943735 4.734910 6.555644 2.780957 1.350842 8 N 7.164154 4.954518 6.384331 4.786939 2.190603 9 N 9.356669 12.831980 15.783013 9.531729 11.033022 10 C 3.868396 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391283 3.840160 12 C 3.680466 2.958962 6.389108 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915307 4.121491 6.391104 2.807659 5.025572 15 C 1.752094 4.146317 7.832277 3.027808 4.299474 16 C 5.225331 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249372 9.971246 4.400669 5.636393 19 C 6.528653 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965244 3.795992 6.095389 4.204367 1.343442 22 C 1.713746 5.999310 10.143449 5.147144 5.862902 23 C 7.489792 3.592197 1.339141 4.993807 5.003027 24 C 3.981609 7.624607 11.129420 5.190158 6.579008 25 C 7.083937 5.361426 6.620437 4.022214 2.088780 26 C 4.709849 8.715525 12.433825 6.560315 7.713668 27 C 4.973598 8.046746 11.068392 4.897755 6.640180 28 C 6.084225 9.988000 13.536792 7.477759 8.723339 29 C 6.292201 9.408170 12.289123 6.065203 7.786653 30 C 6.770533 10.305648 13.477213 7.270507 8.761489 31 C 8.196129 11.695018 14.736590 8.493714 9.994616 32 H 2.772039 2.352297 6.060890 3.302977 4.110726 33 H 3.292271 3.891148 7.444420 2.589354 2.073134 34 H 3.408385 2.301767 6.355289 3.353323 2.059409 35 H 4.377550 4.973270 6.953529 2.516182 5.183565 36 H 4.786383 3.942318 5.459469 3.088770 5.175385 37 H 3.819864 4.631929 7.073285 3.839014 5.939217 38 H 5.213672 4.605513 6.405972 0.977034 2.440562 39 H 6.462996 4.493011 4.499415 2.319490 3.869518 40 H 6.929780 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470592 42 H 5.868734 3.415427 6.113238 4.877754 2.132966 43 H 2.449010 6.808229 11.101780 6.192165 6.687864 44 H 8.019492 6.365049 7.119603 4.617956 3.129902 45 H 4.442810 8.692032 12.671436 7.061753 7.970896 46 H 4.898035 7.424198 10.143893 3.962520 5.976730 47 H 6.786613 10.847467 14.530948 8.518959 9.634311 48 H 7.114955 9.884702 12.409021 6.215314 8.084500 6 7 8 9 10 6 N 0.000000 7 N 5.070909 0.000000 8 N 6.939617 2.255696 0.000000 9 N 7.609533 10.634263 12.619159 0.000000 10 C 3.223551 2.977720 4.496187 10.363227 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558391 2.426513 3.608685 10.387113 1.547112 13 C 4.667686 3.429263 4.403599 11.811609 1.535048 14 C 3.024191 5.381473 7.022432 10.093704 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517533 4.309030 4.669800 12.910737 2.578575 17 C 5.497028 3.725156 4.736830 12.209906 2.547212 18 C 1.376750 5.972375 7.734904 6.866381 4.435157 19 C 6.848784 5.234993 5.222381 14.210226 3.868332 20 C 6.832542 4.752536 5.280438 13.565734 3.843193 21 C 6.033064 2.198800 1.322379 12.217603 3.600857 22 C 2.313936 6.467522 7.934236 7.778902 4.814399 23 C 7.394418 5.396467 5.486749 14.486444 4.333887 24 C 2.451910 6.674429 8.569335 5.396371 5.539185 25 C 6.379873 1.324081 1.352869 11.665264 4.125836 26 C 3.741736 7.859426 9.644493 4.833329 6.831505 27 C 2.825745 6.459727 8.534858 4.836368 5.589069 28 C 4.875514 8.708210 10.559751 3.510786 7.926301 29 C 4.210824 7.464018 9.553144 3.513664 6.879909 30 C 5.069505 8.536801 10.523262 2.592375 7.953559 31 C 6.464840 9.663507 11.654155 1.162900 9.269889 32 H 3.328823 4.972265 6.097744 10.936929 2.144730 33 H 2.931746 2.727348 4.165240 9.403444 2.158223 34 H 4.035032 3.302301 3.920739 11.067077 2.193609 35 H 2.790003 5.280797 7.162724 9.304263 2.824952 36 H 4.061025 5.508386 6.979655 11.054956 2.766180 37 H 3.260363 6.386676 7.983229 10.143524 3.501704 38 H 3.771067 1.927694 4.060082 9.676661 1.934087 39 H 5.267569 3.577579 4.978970 11.507544 2.704053 40 H 7.580475 6.066833 5.770923 15.048758 4.731674 41 H 7.575996 5.333838 5.874450 13.979521 4.713006 42 H 6.384545 3.228064 2.150396 12.828798 4.008290 43 H 3.357448 7.326753 8.676282 7.751876 5.834318 44 H 7.085313 2.103133 2.148642 11.821510 4.961084 45 H 4.105512 8.282491 9.911849 5.634793 7.129399 46 H 2.441780 5.708319 7.866341 5.657898 4.799469 47 H 5.843156 9.662274 11.438434 3.490120 8.908814 48 H 4.840438 7.591886 9.740695 3.495447 7.202473 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430592 5.906457 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858860 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574177 6.191599 4.755697 2.439139 23 C 5.071456 5.093525 2.798980 5.190297 6.527000 24 C 4.937444 5.543378 7.039905 5.328386 3.582640 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169196 6.689509 8.337943 6.600723 4.730887 27 C 5.212646 5.778000 7.045884 5.373686 4.116127 28 C 7.358904 7.810960 9.438493 7.674811 5.977202 29 C 6.574463 7.043238 8.314345 6.644262 5.501768 30 C 7.539533 7.971579 9.434573 7.699982 6.305959 31 C 8.913909 9.291644 10.732738 9.006052 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763996 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550873 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639891 6.465346 41 H 5.621765 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923199 6.399904 5.613216 43 H 4.949479 5.453522 7.193321 5.796520 3.499383 44 H 6.491990 4.459096 5.035332 7.285575 6.982858 45 H 6.358063 6.877002 8.610095 6.906350 4.863034 46 H 4.554664 5.167859 6.194175 4.613973 3.703123 47 H 8.300483 8.719276 10.425319 8.649509 6.876044 48 H 7.036409 7.468440 8.560279 6.974928 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997603 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749316 4.310694 6.805447 4.513109 4.996266 22 C 6.654344 7.295804 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797607 1.470275 9.262301 9.166514 25 C 4.891066 4.357388 7.234409 5.566050 5.089739 26 C 9.125710 9.157973 2.511752 10.491468 10.523045 27 C 8.103124 7.571868 2.480185 9.406870 8.945052 28 C 10.318575 10.149669 3.780783 11.677296 11.528205 29 C 9.422745 8.738924 3.760231 10.709530 10.101959 30 C 10.458642 9.968725 4.274034 11.783288 11.343954 31 C 11.803158 11.185469 5.703488 13.113490 12.551171 32 H 2.739084 3.840410 4.309393 3.964939 4.806070 33 H 4.138074 4.493651 3.601887 5.471381 5.750680 34 H 2.892993 4.130120 4.760260 4.172763 5.125796 35 H 4.573129 3.844169 4.086318 5.594148 4.999558 36 H 3.385463 2.992913 5.344236 4.165921 3.840260 37 H 4.555325 4.623509 4.298514 5.515393 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673526 4.796425 7.078580 4.364078 5.360501 43 H 7.572299 8.335507 2.219037 8.912430 9.585644 44 H 5.780116 4.911281 7.940748 6.351338 5.550897 45 H 9.253184 9.552979 2.745353 10.620589 10.891496 46 H 7.335051 6.607436 2.664310 8.594662 7.969992 47 H 11.252823 11.181901 4.657736 12.619989 12.558915 48 H 9.759426 8.818160 4.628111 10.992011 10.148716 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063312 8.846823 0.000000 24 C 7.786020 2.540563 9.801304 0.000000 25 C 2.087619 7.659418 5.630177 7.912490 0.000000 26 C 8.847610 3.033576 11.104908 1.402817 9.047164 27 C 7.918472 3.774907 9.755227 1.402567 7.686512 28 C 9.873879 4.416549 12.207276 2.425100 9.858111 29 C 9.047781 4.958020 10.988545 2.425083 8.621201 30 C 9.970251 5.223013 12.161125 2.803999 9.669427 31 C 11.190930 6.628981 13.430967 4.233473 10.738286 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207409 3.818868 6.134439 4.615531 3.868703 34 H 2.649753 4.587630 5.116980 6.016643 4.136121 35 H 6.394346 4.860310 5.746444 4.886339 6.514142 36 H 6.149228 5.780916 4.332971 6.391114 6.576132 37 H 7.005727 4.634506 5.942483 5.357873 7.589636 38 H 3.681413 5.662935 5.141184 5.599651 3.149106 39 H 4.699352 7.278289 3.375277 7.419474 4.306504 40 H 5.019330 8.504636 2.161953 9.976478 6.308735 41 H 5.786034 9.433601 2.144037 9.841824 5.563821 42 H 1.081225 6.933369 5.151051 8.176000 3.147224 43 H 7.604789 1.080540 9.817461 2.949982 8.465619 44 H 3.132855 8.480296 6.223481 8.477137 1.081300 45 H 9.022515 2.738775 11.351464 2.164044 9.449597 46 H 7.295184 4.034306 8.845754 2.145321 6.955681 47 H 10.738622 5.079315 13.199933 3.408909 10.782997 48 H 9.357031 5.899339 11.139334 3.408915 8.699896 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810713 6.135811 8.077101 7.514723 8.391472 33 H 5.711231 4.899762 6.804185 6.136618 6.993269 34 H 7.054645 6.459507 8.268202 7.765165 8.588257 35 H 6.218230 4.678483 7.157656 5.863351 7.011505 36 H 7.681734 6.358330 8.739060 7.596707 8.708121 37 H 6.509759 5.556584 7.608123 6.806763 7.743834 38 H 6.931556 5.233697 7.778654 6.306039 7.511940 39 H 8.809198 7.014402 9.693004 8.088991 9.378340 40 H 11.146725 10.229913 12.381618 11.560009 12.577645 41 H 11.223115 9.490942 12.155838 10.570243 11.864576 42 H 9.169142 8.471521 10.276742 9.657570 10.504967 43 H 2.928295 4.320993 4.264207 5.322745 5.305434 44 H 9.610184 8.100018 10.308261 8.911104 9.992333 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308639 3.266092 0.000000 34 H 9.947899 2.613179 1.780647 0.000000 35 H 8.253530 3.059570 4.236409 4.734749 0.000000 36 H 9.986890 2.501908 4.709842 4.536120 1.776806 37 H 9.053686 2.480242 4.848699 4.879250 1.774771 38 H 8.676360 4.034271 2.581471 3.457317 3.469740 39 H 10.526381 4.294651 4.527794 4.586462 3.524156 40 H 13.934621 4.494937 6.149072 4.652556 6.469010 41 H 13.009055 5.783254 6.605272 6.127335 5.557047 42 H 11.772441 4.907613 3.594990 2.551402 6.828956 43 H 6.640988 5.149686 4.662026 5.370419 5.916746 44 H 10.962728 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844990 5.921222 7.079219 6.683530 46 H 4.601502 5.562980 4.407054 5.949241 3.821430 47 H 2.673087 8.957346 7.696086 9.110800 8.177096 48 H 2.675442 8.042475 6.624646 8.287361 6.081226 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128245 4.679205 2.436521 0.000000 40 H 4.977235 6.168502 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793162 2.503316 4.298257 42 H 6.415363 7.181845 4.510657 5.360606 4.650394 43 H 6.817139 5.595818 6.657950 8.339775 9.342869 44 H 7.260025 8.336292 3.674931 4.696779 7.128558 45 H 7.993400 6.720377 7.462410 9.316082 11.186729 46 H 5.525598 4.944539 4.318970 5.993798 9.470393 47 H 9.725534 8.521659 8.810694 10.751652 13.286370 48 H 7.841946 7.221248 6.389105 8.062065 11.900637 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478926 7.598376 0.000000 44 H 5.837697 4.163681 9.288343 0.000000 45 H 11.662564 9.220939 2.269540 10.095475 0.000000 46 H 8.469990 7.912973 4.787388 7.344891 4.295206 47 H 13.207952 11.094183 4.716703 11.239932 2.456075 48 H 10.513076 10.057319 6.343996 8.869084 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379550135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3710. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2534 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3710. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 3314 2886. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 -0.000000021 -0.000000701 -0.000000500 2 9 0.000000153 -0.000000816 -0.000000290 3 9 0.000000010 0.000000162 -0.000000169 4 8 0.000000021 0.000000409 0.000000127 5 7 -0.000000242 -0.000000370 0.000000765 6 7 0.000000150 0.000000144 -0.000000230 7 7 0.000000111 0.000000283 0.000001153 8 7 0.000000092 -0.000000322 0.000001702 9 7 -0.000000036 0.000001067 0.000000122 10 6 0.000000054 -0.000000030 -0.000000010 11 6 0.000000099 -0.000000156 -0.000000544 12 6 0.000000016 -0.000000514 0.000000326 13 6 0.000000007 0.000000020 0.000000005 14 6 0.000000080 0.000000294 -0.000000899 15 6 0.000000251 -0.000000459 -0.000000556 16 6 0.000000038 -0.000000408 -0.000000070 17 6 -0.000000088 0.000000487 -0.000000056 18 6 0.000000036 -0.000000181 -0.000000588 19 6 0.000000004 -0.000000339 -0.000000279 20 6 -0.000000091 0.000000518 0.000000006 21 6 -0.000000223 -0.000000678 0.000001111 22 6 0.000000207 -0.000000897 -0.000000656 23 6 0.000000059 0.000000124 -0.000000111 24 6 0.000000008 0.000000028 -0.000000328 25 6 -0.000000483 -0.000000296 0.000001306 26 6 -0.000000099 -0.000000228 -0.000000376 27 6 -0.000000062 0.000000454 0.000000013 28 6 0.000000003 0.000000012 -0.000000117 29 6 -0.000000213 0.000000752 -0.000000020 30 6 -0.000000024 0.000000566 -0.000000105 31 6 -0.000000039 0.000000819 0.000000054 32 1 0.000000077 -0.000000459 -0.000000640 33 1 -0.000000010 -0.000000444 0.000000433 34 1 -0.000000003 -0.000000843 0.000000271 35 1 0.000000044 0.000000613 -0.000000723 36 1 0.000000084 0.000000407 -0.000000910 37 1 0.000000149 0.000000214 -0.000001239 38 1 -0.000000096 0.000000448 0.000000554 39 1 -0.000000081 0.000000772 0.000000134 40 1 0.000000113 -0.000000661 -0.000000309 41 1 -0.000000064 0.000000883 0.000000068 42 1 -0.000000069 -0.000001014 0.000000983 43 1 0.000000178 -0.000001054 -0.000000531 44 1 -0.000000258 0.000000279 0.000001781 45 1 0.000000127 -0.000000606 -0.000000482 46 1 0.000000026 0.000000685 -0.000000051 47 1 0.000000103 -0.000000130 -0.000000241 48 1 -0.000000099 0.000001166 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001781 RMS 0.000000500 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 0.000000052 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -1.59D-11 DEPred=-1.18D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.99425599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12797 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00305 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D108 3.13934 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.034744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735709 2.573462 2 9 0 -3.567711 -1.080801 1.756222 3 9 0 -7.015167 -1.102656 -1.407327 4 8 0 -0.869542 0.254835 -1.276632 5 7 0 -2.101413 2.039942 0.701053 6 7 0 1.542116 -1.029967 0.243577 7 7 0 -1.792107 2.733224 -0.416294 8 7 0 -3.458185 3.759794 0.705536 9 7 0 8.625538 0.996971 -1.659491 10 6 0 -1.554068 -0.222829 -0.148143 11 6 0 -0.890934 -1.577608 0.259574 12 6 0 -1.412764 0.801642 1.002529 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803685 -2.531195 -0.935096 15 6 0 0.471256 -1.400487 0.875063 16 6 0 -3.968249 -0.876544 0.479097 17 6 0 -3.517117 -0.278014 -1.770391 18 6 0 2.642940 -0.980767 1.068928 19 6 0 -5.306170 -1.098202 0.197462 20 6 0 -4.851314 -0.488162 -2.104645 21 6 0 -3.097132 2.664161 1.351999 22 6 0 2.394492 -1.330952 2.373639 23 6 0 -5.726276 -0.895030 -1.109081 24 6 0 3.935803 -0.567073 0.504065 25 6 0 -2.635851 3.752548 -0.368693 26 6 0 5.120707 -0.612714 1.253608 27 6 0 3.993195 -0.111766 -0.821300 28 6 0 6.326435 -0.211332 0.702658 29 6 0 5.194619 0.291292 -1.382629 30 6 0 6.371501 0.245302 -0.622803 31 6 0 7.614127 0.659710 -1.195120 32 1 0 -1.539168 -2.019390 1.023185 33 1 0 -0.350884 1.020550 1.141928 34 1 0 -1.825745 0.413260 1.933563 35 1 0 -0.142108 -2.116927 -1.697050 36 1 0 -1.792071 -2.691357 -1.373489 37 1 0 -0.407291 -3.498348 -0.614845 38 1 0 -1.043316 1.214371 -1.337379 39 1 0 -2.808363 0.031742 -2.530127 40 1 0 -5.993341 -1.417634 0.971688 41 1 0 -5.213285 -0.341965 -3.116032 42 1 0 -3.514931 2.294121 2.278045 43 1 0 3.077211 -1.367806 3.210360 44 1 0 -2.648513 4.514069 -1.136246 45 1 0 5.108009 -0.972556 2.277368 46 1 0 3.076939 -0.078981 -1.400277 47 1 0 7.237935 -0.251485 1.289553 48 1 0 5.229511 0.643812 -2.408111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434414 0.000000 3 F 8.741260 4.679047 0.000000 4 O 4.623871 4.273435 6.295123 0.000000 5 N 5.083528 3.605891 6.202109 2.935192 0.000000 6 N 2.562773 5.329260 8.715381 3.126955 4.786328 7 N 5.943733 4.734911 6.555644 2.780956 1.350842 8 N 7.164150 4.954523 6.384335 4.786940 2.190602 9 N 9.356668 12.831973 15.783018 9.531730 11.033016 10 C 3.868395 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364775 2.391283 3.840160 12 C 3.680463 2.958960 6.389106 2.405964 1.448624 13 C 5.015972 2.373148 4.138110 2.419065 2.917140 14 C 3.915308 4.121489 6.391106 2.807659 5.025572 15 C 1.752094 4.146311 7.832276 3.027809 4.299472 16 C 5.225325 1.353957 3.590743 3.736923 3.469904 17 C 6.255216 3.617185 3.612230 2.745429 3.672216 18 C 2.539673 6.249365 9.971245 4.400670 5.636391 19 C 6.528647 2.335011 2.344363 4.866964 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671746 21 C 5.965240 3.795995 6.095390 4.204368 1.343442 22 C 1.713746 5.999303 10.143446 5.147147 5.862903 23 C 7.489787 3.592197 1.339141 4.993809 5.003026 24 C 3.981608 7.624600 11.129421 5.190160 6.579005 25 C 7.083935 5.361427 6.620437 4.022213 2.088780 26 C 4.709848 8.715522 12.433827 6.560323 7.713684 27 C 4.973597 8.046735 11.068393 4.897748 6.640155 28 C 6.084224 9.987997 13.536795 7.477766 8.723351 29 C 6.292200 9.408159 12.289125 6.065197 7.786630 30 C 6.770532 10.305641 13.477216 7.270508 8.761484 31 C 8.196128 11.695011 14.736594 8.493715 9.994610 32 H 2.772038 2.352292 6.060887 3.302977 4.110726 33 H 3.292269 3.891145 7.444419 2.589355 2.073134 34 H 3.408382 2.301763 6.355285 3.353323 2.059409 35 H 4.377550 4.973269 6.953534 2.516181 5.183564 36 H 4.786384 3.942319 5.459473 3.088769 5.175385 37 H 3.819866 4.631926 7.073287 3.839013 5.939216 38 H 5.213671 4.605513 6.405974 0.977035 2.440561 39 H 6.462998 4.493011 4.499415 2.319493 3.869518 40 H 6.929771 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754752 5.470591 42 H 5.868729 3.415433 6.113240 4.877756 2.132966 43 H 2.449011 6.808222 11.101777 6.192167 6.687864 44 H 8.019490 6.365051 7.119604 4.617956 3.129902 45 H 4.442809 8.692032 12.671437 7.061765 7.970928 46 H 4.898034 7.424183 10.143893 3.962503 5.976684 47 H 6.786612 10.847466 14.530952 8.518970 9.634334 48 H 7.114954 9.884689 12.409023 6.215303 8.084462 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609533 10.634258 12.619148 0.000000 10 C 3.223550 2.977720 4.496189 10.363226 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558387 2.426513 3.608685 10.387107 1.547111 13 C 4.667686 3.429263 4.403603 11.811610 1.535048 14 C 3.024192 5.381472 7.022434 10.093708 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517530 4.309030 4.669805 12.910735 2.578574 17 C 5.497030 3.725156 4.736832 12.209911 2.547213 18 C 1.376749 5.972375 7.734901 6.866381 4.435156 19 C 6.848782 5.234993 5.222386 14.210225 3.868332 20 C 6.832544 4.752537 5.280442 13.565740 3.843193 21 C 6.033060 2.198800 1.322379 12.217593 3.600859 22 C 2.313936 6.467524 7.934235 7.778901 4.814400 23 C 7.394418 5.396467 5.486753 14.486448 4.333887 24 C 2.451909 6.674427 8.569330 5.396371 5.539184 25 C 6.379870 1.324081 1.352869 11.665257 4.125836 26 C 3.741734 7.859445 9.644511 4.833329 6.831510 27 C 2.825746 6.459700 8.534827 4.836368 5.589061 28 C 4.875512 8.708225 10.559764 3.510786 7.926305 29 C 4.210825 7.463993 9.553113 3.513664 6.879902 30 C 5.069505 8.536797 10.523253 2.592375 7.953558 31 C 6.464841 9.663502 11.654145 1.162900 9.269888 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931741 2.727349 4.165239 9.403438 2.158223 34 H 4.035028 3.302301 3.920739 11.067072 2.193609 35 H 2.790005 5.280795 7.162726 9.304267 2.824952 36 H 4.061026 5.508385 6.979658 11.054960 2.766180 37 H 3.260365 6.386675 7.983231 10.143529 3.501704 38 H 3.771066 1.927693 4.060082 9.676660 1.934087 39 H 5.267573 3.577579 4.978972 11.507552 2.704054 40 H 7.580472 6.066834 5.770928 15.048755 4.731673 41 H 7.575999 5.333838 5.874453 13.979530 4.713006 42 H 6.384540 3.228064 2.150396 12.828787 4.008293 43 H 3.357448 7.326755 8.676280 7.751874 5.834318 44 H 7.085310 2.103133 2.148642 11.821504 4.961084 45 H 4.105508 8.282526 9.911885 5.634794 7.129409 46 H 2.441784 5.708269 7.866288 5.657898 4.799454 47 H 5.843154 9.662301 11.438462 3.490120 8.908822 48 H 4.840440 7.591844 9.740646 3.495447 7.202462 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163786 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543376 7.039905 5.328386 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169194 6.689521 8.337947 6.600713 4.730885 27 C 5.212648 5.777981 7.045880 5.373699 4.116127 28 C 7.358903 7.810969 9.438497 7.674803 5.977201 29 C 6.574465 7.043220 8.314342 6.644273 5.501768 30 C 7.539533 7.971575 9.434574 7.699984 6.305959 31 C 8.913910 9.291639 10.732739 9.006055 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163328 4.173768 3.550875 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404579 2.743663 3.774721 3.745172 39 H 3.748196 3.875577 2.128540 3.623741 4.939889 40 H 5.154343 5.089973 3.427464 5.639892 6.465342 41 H 5.621765 5.719645 3.427543 5.384587 7.025904 42 H 5.094101 2.876377 3.923202 6.399906 5.613215 43 H 4.949479 5.453523 7.193321 5.796519 3.499383 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358058 6.877026 8.610101 6.906331 4.863030 46 H 4.554669 5.167824 6.194165 4.613999 3.703125 47 H 8.300480 8.719292 10.425326 8.649496 6.876042 48 H 7.036413 7.468413 8.560273 6.974947 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819230 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310696 6.805443 4.513111 4.996267 22 C 6.654340 7.295806 1.373546 8.005630 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797610 1.470274 9.262298 9.166517 25 C 4.891067 4.357386 7.234408 5.566050 5.089738 26 C 9.125710 9.157979 2.511752 10.491468 10.523050 27 C 8.103117 7.571869 2.480184 9.406866 8.945054 28 C 10.318575 10.149676 3.780782 11.677297 11.528211 29 C 9.422740 8.738925 3.760231 10.709527 10.101962 30 C 10.458640 9.968730 4.274034 11.783287 11.343959 31 C 11.803156 11.185474 5.703488 13.113490 12.551178 32 H 2.739080 3.840408 4.309392 3.964935 4.806068 33 H 4.138073 4.493651 3.601885 5.471379 5.750681 34 H 2.892990 4.130118 4.760258 4.172759 5.125793 35 H 4.573130 3.844173 4.086318 5.594150 4.999563 36 H 3.385465 2.992915 5.344235 4.165924 3.840263 37 H 4.555324 4.623511 4.298514 5.515393 5.570463 38 H 4.028243 2.921369 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841985 2.166063 8.924250 3.399966 1.084112 42 H 3.673531 4.796427 7.078576 4.364082 5.360503 43 H 7.572295 8.335508 2.219037 8.912426 9.585645 44 H 5.780117 4.911280 7.940748 6.351339 5.550896 45 H 9.253186 9.552986 2.745352 10.620590 10.891501 46 H 7.335041 6.607433 2.664310 8.594655 7.969991 47 H 11.252826 11.181909 4.657736 12.619991 12.558923 48 H 9.759418 8.818160 4.628111 10.992006 10.148719 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063314 8.846820 0.000000 24 C 7.786016 2.540563 9.801304 0.000000 25 C 2.087619 7.659420 5.630177 7.912488 0.000000 26 C 8.847625 3.033576 11.104910 1.402816 9.047185 27 C 7.918443 3.774905 9.755226 1.402566 7.686483 28 C 9.873891 4.416549 12.207279 2.425100 9.858129 29 C 9.047754 4.958018 10.988546 2.425083 8.621173 30 C 9.970243 5.223012 12.161128 2.803999 9.669423 31 C 11.190921 6.628980 13.430970 4.233473 10.738280 32 H 4.946819 4.215608 4.831419 5.688059 6.037824 33 H 3.207408 3.818869 6.134438 4.615528 3.868703 34 H 2.649753 4.587630 5.116976 6.016640 4.136121 35 H 6.394347 4.860309 5.746449 4.886340 6.514141 36 H 6.149231 5.780916 4.332974 6.391114 6.576131 37 H 7.005728 4.634504 5.942485 5.357873 7.589635 38 H 3.681413 5.662936 5.141187 5.599651 3.149105 39 H 4.699353 7.278293 3.375277 7.419479 4.306502 40 H 5.019333 8.504629 2.161953 9.976474 6.308736 41 H 5.786035 9.433602 2.144037 9.841829 5.563819 42 H 1.081225 6.933367 5.151053 8.175994 3.147224 43 H 7.604787 1.080540 9.817458 2.949981 8.465621 44 H 3.132855 8.480298 6.223481 8.477136 1.081300 45 H 9.022548 2.738776 11.351466 2.164044 9.449636 46 H 7.295136 4.034304 8.845752 2.145321 6.955627 47 H 10.738645 5.079315 13.199938 3.408909 10.783029 48 H 9.356988 5.899336 11.139334 3.408914 8.699849 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711245 4.899737 6.804195 6.136596 6.993264 34 H 7.054655 6.459489 8.268209 7.765149 8.588252 35 H 6.218220 4.678497 7.157649 5.863364 7.011507 36 H 7.681725 6.358342 8.739053 7.596718 8.708123 37 H 6.509743 5.556603 7.608111 6.806781 7.743836 38 H 6.931568 5.233682 7.778664 6.306026 7.511939 39 H 8.809206 7.014405 9.693013 8.088995 9.378347 40 H 11.146723 10.229907 12.381616 11.560004 12.577642 41 H 11.223121 9.490946 12.155846 10.570249 11.864584 42 H 9.169155 8.471493 10.276752 9.657543 10.504957 43 H 2.928296 4.320990 4.264206 5.322742 5.305432 44 H 9.610207 8.099989 10.308281 8.911076 9.992329 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308633 3.266092 0.000000 34 H 9.947893 2.613179 1.780647 0.000000 35 H 8.253534 3.059570 4.236407 4.734748 0.000000 36 H 9.986893 2.501908 4.709841 4.536120 1.776806 37 H 9.053690 2.480242 4.848698 4.879249 1.774771 38 H 8.676359 4.034271 2.581471 3.457316 3.469739 39 H 10.526389 4.294650 4.527796 4.586461 3.524161 40 H 13.934619 4.494933 6.149069 4.652551 6.469012 41 H 13.009064 5.783252 6.605272 6.127333 5.557053 42 H 11.772430 4.907616 3.594989 2.551402 6.828958 43 H 6.640985 5.149686 4.662027 5.370419 5.916746 44 H 10.962724 6.969926 4.761706 5.188189 7.111025 45 H 4.582913 6.844984 5.921250 7.079240 6.683511 46 H 4.601502 5.562985 4.407010 5.949210 3.821461 47 H 2.673087 8.957342 7.696105 9.110814 8.177084 48 H 2.675442 8.042478 6.624614 8.287336 6.081248 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128246 4.679207 2.436524 0.000000 40 H 4.977238 6.168502 6.063166 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510657 5.360608 4.650398 43 H 6.817139 5.595817 6.657952 8.339779 9.342862 44 H 7.260023 8.336291 3.674931 4.696777 7.128560 45 H 7.993381 6.720347 7.462429 9.316092 11.186728 46 H 5.525621 4.944576 4.318937 5.993797 9.470385 47 H 9.725522 8.521639 8.810711 10.751663 13.286369 48 H 7.841965 7.221276 6.389082 8.062067 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478928 7.598373 0.000000 44 H 5.837695 4.163681 9.288345 0.000000 45 H 11.662569 9.220970 2.269546 10.095516 0.000000 46 H 8.469994 7.912927 4.787384 7.344836 4.295206 47 H 13.207961 11.094204 4.716704 11.239966 2.456075 48 H 10.513082 10.057278 6.343991 8.869035 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382525858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1709. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1709. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1625 725. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000356 -0.000001113 -0.000000796 2 9 0.000000044 -0.000000840 -0.000000251 3 9 -0.000000011 0.000000159 -0.000000171 4 8 -0.000000140 0.000000433 0.000000170 5 7 0.000000026 -0.000000364 0.000000960 6 7 -0.000000033 -0.000000173 -0.000000590 7 7 -0.000000392 -0.000000192 0.000001012 8 7 -0.000000449 -0.000000572 0.000001342 9 7 -0.000000207 0.000000999 0.000000208 10 6 -0.000000056 -0.000000039 0.000000023 11 6 0.000000061 -0.000000132 -0.000000493 12 6 -0.000000053 -0.000000369 0.000000411 13 6 -0.000000022 0.000000016 -0.000000119 14 6 0.000000108 0.000000296 -0.000000850 15 6 -0.000000117 -0.000000167 -0.000000372 16 6 0.000000081 -0.000000353 -0.000000272 17 6 0.000000031 0.000000455 0.000000163 18 6 0.000000128 -0.000000354 -0.000000168 19 6 0.000000134 -0.000000347 -0.000000128 20 6 0.000000006 0.000000537 -0.000000021 21 6 0.000000054 -0.000000635 0.000001095 22 6 0.000000052 -0.000000627 -0.000000368 23 6 -0.000000037 0.000000112 -0.000000157 24 6 0.000000071 -0.000000017 -0.000000227 25 6 0.000000062 0.000000318 0.000001709 26 6 0.000000199 -0.000000199 -0.000000279 27 6 -0.000000025 0.000000530 -0.000000236 28 6 0.000000025 0.000000047 -0.000000183 29 6 -0.000000015 0.000000782 -0.000000067 30 6 -0.000000108 0.000000502 0.000000025 31 6 0.000000163 0.000000907 -0.000000059 32 1 0.000000182 -0.000000456 -0.000000695 33 1 -0.000000034 -0.000000435 0.000000414 34 1 0.000000067 -0.000000774 0.000000200 35 1 0.000000064 0.000000617 -0.000000758 36 1 0.000000101 0.000000419 -0.000000897 37 1 0.000000156 0.000000190 -0.000001242 38 1 -0.000000102 0.000000436 0.000000471 39 1 -0.000000075 0.000000801 0.000000121 40 1 0.000000071 -0.000000667 -0.000000322 41 1 -0.000000095 0.000000882 0.000000045 42 1 -0.000000038 -0.000001019 0.000000966 43 1 0.000000128 -0.000001007 -0.000000597 44 1 -0.000000266 0.000000284 0.000001761 45 1 0.000000093 -0.000000560 -0.000000468 46 1 -0.000000115 0.000000643 -0.000000123 47 1 0.000000024 -0.000000091 -0.000000284 48 1 -0.000000096 0.000001135 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001761 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000057 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= -1.36D-12 DEPred=-1.03D-11 R= 1.32D-01 Trust test= 1.32D-01 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.92127709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 0.00000 0.00000 0.00000 0.00000 2.25229 A60 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07318 0.00000 0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A73 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A76 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00645 0.00000 0.00000 0.00001 0.00001 0.00646 D2 3.12352 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.13224 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 -0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00073 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99325 -0.00000 0.00000 -0.00000 -0.00000 -0.99325 D11 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3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.393348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735718 2.573458 2 9 0 -3.567717 -1.080807 1.756218 3 9 0 -7.015164 -1.102650 -1.407341 4 8 0 -0.869542 0.254843 -1.276625 5 7 0 -2.101416 2.039940 0.701067 6 7 0 1.542117 -1.029970 0.243575 7 7 0 -1.792110 2.733228 -0.416276 8 7 0 -3.458193 3.759788 0.705554 9 7 0 8.625539 0.996960 -1.659501 10 6 0 -1.554068 -0.222826 -0.148140 11 6 0 -0.890934 -1.577607 0.259572 12 6 0 -1.412766 0.801640 1.002537 13 6 0 -3.035295 -0.462271 -0.472183 14 6 0 -0.803685 -2.531189 -0.935102 15 6 0 0.471257 -1.400490 0.875061 16 6 0 -3.968251 -0.876545 0.479093 17 6 0 -3.517113 -0.278005 -1.770392 18 6 0 2.642941 -0.980768 1.068927 19 6 0 -5.306172 -1.098202 0.197453 20 6 0 -4.851309 -0.488152 -2.104651 21 6 0 -3.097139 2.664153 1.352013 22 6 0 2.394492 -1.330955 2.373637 23 6 0 -5.726274 -0.895025 -1.109091 24 6 0 3.935804 -0.567074 0.504063 25 6 0 -2.635853 3.752552 -0.368671 26 6 0 5.120701 -0.612669 1.253620 27 6 0 3.993203 -0.111814 -0.821318 28 6 0 6.326428 -0.211290 0.702668 29 6 0 5.194628 0.291241 -1.382650 30 6 0 6.371502 0.245296 -0.622810 31 6 0 7.614128 0.659701 -1.195129 32 1 0 -1.539168 -2.019393 1.023181 33 1 0 -0.350886 1.020548 1.141937 34 1 0 -1.825747 0.413254 1.933570 35 1 0 -0.142108 -2.116919 -1.697055 36 1 0 -1.792072 -2.691350 -1.373496 37 1 0 -0.407291 -3.498343 -0.614855 38 1 0 -1.043317 1.214379 -1.337369 39 1 0 -2.808357 0.031754 -2.530124 40 1 0 -5.993345 -1.417637 0.971676 41 1 0 -5.213277 -0.341952 -3.116038 42 1 0 -3.514940 2.294107 2.278056 43 1 0 3.077212 -1.367813 3.210358 44 1 0 -2.648514 4.514076 -1.136220 45 1 0 5.107998 -0.972469 2.277395 46 1 0 3.076953 -0.079063 -1.400305 47 1 0 7.237923 -0.251406 1.289574 48 1 0 5.229525 0.643725 -2.408144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623870 4.273436 6.295121 0.000000 5 N 5.083529 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329266 8.715381 3.126956 4.786333 7 N 5.943734 4.734910 6.555643 2.780957 1.350842 8 N 7.164153 4.954518 6.384330 4.786939 2.190603 9 N 9.356669 12.831981 15.783014 9.531730 11.033025 10 C 3.868396 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391283 3.840161 12 C 3.680465 2.958962 6.389108 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915308 4.121491 6.391104 2.807660 5.025572 15 C 1.752094 4.146317 7.832277 3.027808 4.299474 16 C 5.225330 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745426 3.672216 18 C 2.539673 6.249372 9.971246 4.400669 5.636393 19 C 6.528653 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134264 4.671747 21 C 5.965243 3.795992 6.095388 4.204367 1.343442 22 C 1.713746 5.999310 10.143449 5.147144 5.862902 23 C 7.489791 3.592197 1.339141 4.993807 5.003027 24 C 3.981609 7.624607 11.129421 5.190159 6.579009 25 C 7.083936 5.361426 6.620437 4.022214 2.088780 26 C 4.709849 8.715524 12.433825 6.560314 7.713664 27 C 4.973598 8.046748 11.068393 4.897758 6.640187 28 C 6.084225 9.988000 13.536792 7.477758 8.723336 29 C 6.292202 9.408172 12.289123 6.065205 7.786660 30 C 6.770534 10.305649 13.477213 7.270508 8.761492 31 C 8.196129 11.695019 14.736590 8.493715 9.994619 32 H 2.772039 2.352297 6.060890 3.302977 4.110726 33 H 3.292270 3.891149 7.444420 2.589354 2.073134 34 H 3.408384 2.301767 6.355289 3.353323 2.059409 35 H 4.377550 4.973270 6.953529 2.516182 5.183565 36 H 4.786384 3.942318 5.459469 3.088770 5.175385 37 H 3.819865 4.631928 7.073285 3.839014 5.939217 38 H 5.213671 4.605513 6.405972 0.977034 2.440562 39 H 6.462996 4.493011 4.499415 2.319490 3.869518 40 H 6.929779 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470592 42 H 5.868732 3.415427 6.113238 4.877754 2.132966 43 H 2.449010 6.808229 11.101780 6.192164 6.687863 44 H 8.019491 6.365049 7.119603 4.617957 3.129902 45 H 4.442810 8.692030 12.671435 7.061751 7.970889 46 H 4.898035 7.424201 10.143895 3.962525 5.976742 47 H 6.786613 10.847466 14.530948 8.518958 9.634306 48 H 7.114956 9.884705 12.409022 6.215318 8.084510 6 7 8 9 10 6 N 0.000000 7 N 5.070910 0.000000 8 N 6.939618 2.255696 0.000000 9 N 7.609534 10.634267 12.619163 0.000000 10 C 3.223552 2.977720 4.496187 10.363228 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558392 2.426513 3.608685 10.387115 1.547112 13 C 4.667687 3.429263 4.403599 11.811610 1.535048 14 C 3.024190 5.381473 7.022433 10.093704 2.551651 15 C 1.297229 4.886512 6.488280 8.869278 2.556516 16 C 5.517533 4.309030 4.669800 12.910738 2.578575 17 C 5.497028 3.725156 4.736829 12.209907 2.547212 18 C 1.376750 5.972376 7.734905 6.866382 4.435157 19 C 6.848784 5.234992 5.222380 14.210227 3.868332 20 C 6.832542 4.752536 5.280438 13.565735 3.843193 21 C 6.033065 2.198800 1.322379 12.217607 3.600857 22 C 2.313937 6.467521 7.934235 7.778903 4.814399 23 C 7.394418 5.396467 5.486749 14.486445 4.333887 24 C 2.451910 6.674430 8.569336 5.396372 5.539185 25 C 6.379874 1.324081 1.352869 11.665268 4.125836 26 C 3.741736 7.859423 9.644489 4.833329 6.831504 27 C 2.825744 6.459734 8.534866 4.836369 5.589071 28 C 4.875514 8.708208 10.559748 3.510786 7.926300 29 C 4.210824 7.464025 9.553152 3.513664 6.879911 30 C 5.069505 8.536804 10.523265 2.592375 7.953560 31 C 6.464841 9.663510 11.654159 1.162900 9.269890 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931746 2.727348 4.165240 9.403447 2.158223 34 H 4.035032 3.302301 3.920739 11.067080 2.193609 35 H 2.790003 5.280797 7.162725 9.304262 2.824952 36 H 4.061024 5.508386 6.979655 11.054956 2.766180 37 H 3.260363 6.386676 7.983230 10.143523 3.501704 38 H 3.771068 1.927694 4.060082 9.676664 1.934087 39 H 5.267569 3.577579 4.978970 11.507545 2.704053 40 H 7.580476 6.066833 5.770923 15.048759 4.731674 41 H 7.575996 5.333838 5.874450 13.979521 4.713006 42 H 6.384545 3.228064 2.150396 12.828802 4.008290 43 H 3.357448 7.326753 8.676281 7.751878 5.834318 44 H 7.085314 2.103133 2.148642 11.821515 4.961085 45 H 4.105513 8.282484 9.911839 5.634793 7.129397 46 H 2.441779 5.708332 7.866355 5.657899 4.799473 47 H 5.843156 9.662269 11.438428 3.490120 8.908813 48 H 4.840438 7.591898 9.740709 3.495448 7.202476 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430592 5.906457 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858860 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914606 4.574176 6.191599 4.755697 2.439139 23 C 5.071456 5.093525 2.798980 5.190297 6.527000 24 C 4.937444 5.543379 7.039905 5.328386 3.582640 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169197 6.689506 8.337943 6.600725 4.730888 27 C 5.212646 5.778006 7.045886 5.373682 4.116126 28 C 7.358905 7.810959 9.438492 7.674812 5.977203 29 C 6.574462 7.043243 8.314347 6.644258 5.501767 30 C 7.539533 7.971581 9.434574 7.699981 6.305959 31 C 8.913910 9.291646 10.732739 9.006052 7.716909 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550873 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639891 6.465346 41 H 5.621765 5.719646 3.427543 5.384584 7.025902 42 H 5.094099 2.876376 3.923199 6.399903 5.613216 43 H 4.949479 5.453522 7.193321 5.796520 3.499383 44 H 6.491990 4.459096 5.035332 7.285575 6.982858 45 H 6.358065 6.876997 8.610093 6.906355 4.863035 46 H 4.554663 5.167868 6.194177 4.613966 3.703122 47 H 8.300484 8.719272 10.425318 8.649512 6.876044 48 H 7.036409 7.468448 8.560282 6.974923 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997603 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749316 4.310694 6.805447 4.513108 4.996266 22 C 6.654344 7.295804 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648403 1.387380 1.386451 24 C 7.910151 7.797607 1.470275 9.262301 9.166514 25 C 4.891066 4.357388 7.234409 5.566049 5.089739 26 C 9.125709 9.157973 2.511752 10.491468 10.523045 27 C 8.103125 7.571869 2.480185 9.406871 8.945053 28 C 10.318574 10.149669 3.780783 11.677296 11.528205 29 C 9.422747 8.738925 3.760231 10.709531 10.101960 30 C 10.458643 9.968726 4.274035 11.783288 11.343954 31 C 11.803160 11.185470 5.703489 13.113491 12.551172 32 H 2.739084 3.840410 4.309393 3.964939 4.806070 33 H 4.138074 4.493650 3.601888 5.471381 5.750680 34 H 2.892993 4.130120 4.760260 4.172764 5.125796 35 H 4.573129 3.844169 4.086318 5.594148 4.999558 36 H 3.385462 2.992913 5.344236 4.165921 3.840261 37 H 4.555325 4.623509 4.298514 5.515392 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647876 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673526 4.796425 7.078580 4.364078 5.360501 43 H 7.572299 8.335507 2.219037 8.912430 9.585644 44 H 5.780116 4.911281 7.940749 6.351337 5.550897 45 H 9.253182 9.552978 2.745354 10.620588 10.891496 46 H 7.335054 6.607438 2.664309 8.594664 7.969993 47 H 11.252822 11.181900 4.657737 12.619988 12.558915 48 H 9.759428 8.818162 4.628111 10.992013 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063312 8.846823 0.000000 24 C 7.786021 2.540563 9.801304 0.000000 25 C 2.087619 7.659417 5.630177 7.912491 0.000000 26 C 8.847606 3.033576 11.104908 1.402817 9.047160 27 C 7.918479 3.774907 9.755228 1.402567 7.686521 28 C 9.873876 4.416549 12.207276 2.425100 9.858108 29 C 9.047789 4.958021 10.988546 2.425083 8.621210 30 C 9.970253 5.223013 12.161126 2.804000 9.669430 31 C 11.190933 6.628982 13.430967 4.233474 10.738290 32 H 4.946818 4.215609 4.831423 5.688060 6.037824 33 H 3.207409 3.818867 6.134439 4.615532 3.868703 34 H 2.649753 4.587629 5.116980 6.016644 4.136121 35 H 6.394346 4.860310 5.746445 4.886339 6.514142 36 H 6.149228 5.780917 4.332971 6.391114 6.576132 37 H 7.005727 4.634507 5.942483 5.357872 7.589636 38 H 3.681413 5.662934 5.141184 5.599651 3.149106 39 H 4.699352 7.278289 3.375277 7.419474 4.306504 40 H 5.019330 8.504636 2.161953 9.976478 6.308735 41 H 5.786034 9.433601 2.144037 9.841824 5.563821 42 H 1.081225 6.933368 5.151050 8.176000 3.147224 43 H 7.604788 1.080540 9.817460 2.949982 8.465619 44 H 3.132855 8.480295 6.223481 8.477138 1.081300 45 H 9.022506 2.738775 11.351463 2.164044 9.449588 46 H 7.295197 4.034306 8.845756 2.145321 6.955695 47 H 10.738616 5.079315 13.199933 3.408909 10.782991 48 H 9.357042 5.899339 11.139336 3.408915 8.699910 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810714 6.135810 8.077101 7.514722 8.391472 33 H 5.711228 4.899768 6.804183 6.136623 6.993271 34 H 7.054643 6.459511 8.268200 7.765170 8.588258 35 H 6.218232 4.678479 7.157658 5.863347 7.011504 36 H 7.681736 6.358326 8.739062 7.596703 8.708120 37 H 6.509763 5.556578 7.608125 6.806758 7.743833 38 H 6.931554 5.233702 7.778652 6.306044 7.511941 39 H 8.809197 7.014403 9.693004 8.088992 9.378340 40 H 11.146725 10.229915 12.381618 11.560011 12.577646 41 H 11.223115 9.490942 12.155838 10.570244 11.864576 42 H 9.169138 8.471528 10.276740 9.657577 10.504969 43 H 2.928295 4.320994 4.264207 5.322746 5.305435 44 H 9.610180 8.100027 10.308258 8.911113 9.992336 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308642 3.266092 0.000000 34 H 9.947901 2.613179 1.780647 0.000000 35 H 8.253529 3.059570 4.236409 4.734749 0.000000 36 H 9.986889 2.501908 4.709841 4.536120 1.776806 37 H 9.053685 2.480242 4.848699 4.879250 1.774771 38 H 8.676362 4.034271 2.581471 3.457317 3.469740 39 H 10.526382 4.294651 4.527794 4.586462 3.524157 40 H 13.934622 4.494937 6.149072 4.652556 6.469010 41 H 13.009055 5.783254 6.605272 6.127336 5.557047 42 H 11.772444 4.907613 3.594990 2.551402 6.828956 43 H 6.640989 5.149686 4.662026 5.370418 5.916746 44 H 10.962733 6.969927 4.761705 5.188189 7.111027 45 H 4.582913 6.844991 5.921215 7.079213 6.683534 46 H 4.601503 5.562979 4.407064 5.949249 3.821423 47 H 2.673087 8.957347 7.696082 9.110796 8.177099 48 H 2.675443 8.042474 6.624655 8.287367 6.081220 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128246 4.679205 2.436521 0.000000 40 H 4.977235 6.168502 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793161 2.503316 4.298256 42 H 6.415363 7.181844 4.510657 5.360606 4.650394 43 H 6.817140 5.595818 6.657950 8.339775 9.342868 44 H 7.260025 8.336292 3.674932 4.696779 7.128558 45 H 7.993404 6.720384 7.462405 9.316081 11.186728 46 H 5.525591 4.944529 4.318978 5.993800 9.470395 47 H 9.725537 8.521664 8.810692 10.751651 13.286369 48 H 7.841941 7.221240 6.389112 8.062067 11.900639 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478926 7.598375 0.000000 44 H 5.837696 4.163681 9.288342 0.000000 45 H 11.662563 9.220931 2.269539 10.095466 0.000000 46 H 8.469992 7.912984 4.787389 7.344906 4.295206 47 H 13.207952 11.094178 4.716703 11.239926 2.456075 48 H 10.513077 10.057330 6.343997 8.869099 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0378794204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3501 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2313 1079. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 -0.000000702 -0.000000458 2 9 0.000000159 -0.000000819 -0.000000267 3 9 0.000000021 0.000000163 -0.000000167 4 8 0.000000030 0.000000409 0.000000129 5 7 -0.000000244 -0.000000357 0.000000737 6 7 0.000000172 0.000000146 -0.000000193 7 7 0.000000105 0.000000315 0.000001162 8 7 0.000000107 -0.000000306 0.000001704 9 7 -0.000000031 0.000001069 0.000000117 10 6 0.000000067 -0.000000020 -0.000000011 11 6 0.000000106 -0.000000152 -0.000000556 12 6 0.000000023 -0.000000515 0.000000316 13 6 0.000000027 0.000000019 0.000000004 14 6 0.000000081 0.000000302 -0.000000903 15 6 0.000000302 -0.000000451 -0.000000578 16 6 0.000000024 -0.000000411 -0.000000058 17 6 -0.000000111 0.000000491 -0.000000090 18 6 0.000000012 -0.000000166 -0.000000638 19 6 -0.000000029 -0.000000340 -0.000000306 20 6 -0.000000099 0.000000514 0.000000016 21 6 -0.000000233 -0.000000697 0.000001129 22 6 0.000000209 -0.000000899 -0.000000690 23 6 0.000000079 0.000000128 -0.000000108 24 6 0.000000013 0.000000034 -0.000000350 25 6 -0.000000467 -0.000000333 0.000001275 26 6 -0.000000108 -0.000000215 -0.000000416 27 6 -0.000000028 0.000000455 0.000000031 28 6 0.000000006 0.000000038 -0.000000199 29 6 -0.000000159 0.000000746 0.000000032 30 6 -0.000000038 0.000000566 -0.000000111 31 6 -0.000000155 0.000000779 0.000000111 32 1 0.000000070 -0.000000467 -0.000000627 33 1 -0.000000010 -0.000000446 0.000000434 34 1 -0.000000012 -0.000000849 0.000000286 35 1 0.000000041 0.000000612 -0.000000719 36 1 0.000000079 0.000000405 -0.000000912 37 1 0.000000150 0.000000213 -0.000001239 38 1 -0.000000095 0.000000444 0.000000558 39 1 -0.000000083 0.000000770 0.000000137 40 1 0.000000118 -0.000000661 -0.000000305 41 1 -0.000000057 0.000000882 0.000000076 42 1 -0.000000079 -0.000001017 0.000000998 43 1 0.000000187 -0.000001057 -0.000000517 44 1 -0.000000262 0.000000280 0.000001786 45 1 0.000000132 -0.000000614 -0.000000468 46 1 0.000000043 0.000000690 -0.000000043 47 1 0.000000093 -0.000000134 -0.000000244 48 1 -0.000000101 0.000001161 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000501 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 0.000000058 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -1.14D-11 DEPred=-1.39D-11 R= 8.16D-01 Trust test= 8.16D-01 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-6.04563616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -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 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.329352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735707 2.573462 2 9 0 -3.567711 -1.080803 1.756222 3 9 0 -7.015167 -1.102656 -1.407328 4 8 0 -0.869542 0.254837 -1.276631 5 7 0 -2.101415 2.039942 0.701054 6 7 0 1.542117 -1.029966 0.243577 7 7 0 -1.792108 2.733224 -0.416293 8 7 0 -3.458186 3.759794 0.705538 9 7 0 8.625539 0.996968 -1.659492 10 6 0 -1.554068 -0.222828 -0.148143 11 6 0 -0.890934 -1.577607 0.259574 12 6 0 -1.412765 0.801642 1.002529 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803684 -2.531194 -0.935097 15 6 0 0.471256 -1.400487 0.875063 16 6 0 -3.968249 -0.876545 0.479097 17 6 0 -3.517117 -0.278013 -1.770391 18 6 0 2.642940 -0.980766 1.068928 19 6 0 -5.306170 -1.098203 0.197461 20 6 0 -4.851314 -0.488161 -2.104646 21 6 0 -3.097134 2.664160 1.352000 22 6 0 2.394491 -1.330951 2.373639 23 6 0 -5.726276 -0.895030 -1.109082 24 6 0 3.935803 -0.567073 0.504065 25 6 0 -2.635852 3.752549 -0.368692 26 6 0 5.120707 -0.612712 1.253609 27 6 0 3.993196 -0.111769 -0.821301 28 6 0 6.326435 -0.211331 0.702659 29 6 0 5.194620 0.291288 -1.382631 30 6 0 6.371502 0.245301 -0.622804 31 6 0 7.614128 0.659707 -1.195121 32 1 0 -1.539168 -2.019390 1.023184 33 1 0 -0.350884 1.020550 1.141929 34 1 0 -1.825746 0.413260 1.933564 35 1 0 -0.142108 -2.116925 -1.697051 36 1 0 -1.792071 -2.691356 -1.373490 37 1 0 -0.407290 -3.498347 -0.614846 38 1 0 -1.043316 1.214372 -1.337378 39 1 0 -2.808363 0.031743 -2.530127 40 1 0 -5.993341 -1.417635 0.971687 41 1 0 -5.213285 -0.341964 -3.116033 42 1 0 -3.514933 2.294119 2.278046 43 1 0 3.077211 -1.367804 3.210361 44 1 0 -2.648514 4.514070 -1.136244 45 1 0 5.108009 -0.972552 2.277369 46 1 0 3.076940 -0.078986 -1.400279 47 1 0 7.237935 -0.251482 1.289554 48 1 0 5.229512 0.643806 -2.408113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434414 0.000000 3 F 8.741260 4.679047 0.000000 4 O 4.623870 4.273435 6.295123 0.000000 5 N 5.083527 3.605891 6.202109 2.935192 0.000000 6 N 2.562773 5.329260 8.715381 3.126955 4.786329 7 N 5.943731 4.734911 6.555644 2.780956 1.350842 8 N 7.164149 4.954524 6.384335 4.786940 2.190602 9 N 9.356668 12.831974 15.783019 9.531731 11.033018 10 C 3.868395 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364775 2.391283 3.840160 12 C 3.680462 2.958960 6.389106 2.405964 1.448624 13 C 5.015972 2.373148 4.138110 2.419065 2.917140 14 C 3.915309 4.121489 6.391106 2.807659 5.025572 15 C 1.752094 4.146311 7.832276 3.027809 4.299472 16 C 5.225324 1.353957 3.590743 3.736923 3.469904 17 C 6.255215 3.617185 3.612230 2.745429 3.672215 18 C 2.539673 6.249365 9.971245 4.400670 5.636392 19 C 6.528646 2.335011 2.344363 4.866964 4.513537 20 C 7.397159 4.111588 2.355019 4.134267 4.671745 21 C 5.965239 3.795996 6.095390 4.204368 1.343442 22 C 1.713746 5.999303 10.143446 5.147146 5.862903 23 C 7.489787 3.592197 1.339141 4.993809 5.003026 24 C 3.981608 7.624601 11.129421 5.190160 6.579007 25 C 7.083933 5.361428 6.620437 4.022213 2.088780 26 C 4.709848 8.715522 12.433827 6.560322 7.713684 27 C 4.973597 8.046736 11.068393 4.897749 6.640158 28 C 6.084224 9.987997 13.536796 7.477766 8.723352 29 C 6.292200 9.408160 12.289125 6.065198 7.786633 30 C 6.770532 10.305642 13.477216 7.270509 8.761487 31 C 8.196128 11.695012 14.736594 8.493716 9.994613 32 H 2.772039 2.352292 6.060887 3.302977 4.110726 33 H 3.292267 3.891145 7.444419 2.589355 2.073134 34 H 3.408381 2.301763 6.355285 3.353323 2.059409 35 H 4.377551 4.973268 6.953533 2.516181 5.183564 36 H 4.786384 3.942319 5.459473 3.088769 5.175385 37 H 3.819867 4.631926 7.073287 3.839013 5.939216 38 H 5.213670 4.605513 6.405975 0.977035 2.440561 39 H 6.462997 4.493011 4.499415 2.319493 3.869518 40 H 6.929771 2.571504 2.608266 5.839984 5.212981 41 H 8.352813 5.195446 2.597134 4.754752 5.470591 42 H 5.868727 3.415434 6.113240 4.877756 2.132966 43 H 2.449010 6.808221 11.101777 6.192166 6.687864 44 H 8.019489 6.365051 7.119604 4.617956 3.129902 45 H 4.442809 8.692032 12.671436 7.061764 7.970926 46 H 4.898034 7.424185 10.143893 3.962505 5.976689 47 H 6.786612 10.847466 14.530952 8.518969 9.634334 48 H 7.114954 9.884690 12.409024 6.215305 8.084467 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609533 10.634261 12.619151 0.000000 10 C 3.223550 2.977719 4.496189 10.363227 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387110 1.547111 13 C 4.667686 3.429263 4.403603 11.811611 1.535048 14 C 3.024192 5.381472 7.022434 10.093707 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517530 4.309031 4.669805 12.910736 2.578574 17 C 5.497030 3.725156 4.736832 12.209912 2.547213 18 C 1.376749 5.972375 7.734901 6.866381 4.435156 19 C 6.848782 5.234993 5.222386 14.210226 3.868332 20 C 6.832544 4.752536 5.280441 13.565741 3.843193 21 C 6.033061 2.198800 1.322379 12.217596 3.600859 22 C 2.313936 6.467523 7.934234 7.778901 4.814400 23 C 7.394418 5.396468 5.486753 14.486448 4.333887 24 C 2.451909 6.674428 8.569331 5.396371 5.539185 25 C 6.379870 1.324081 1.352869 11.665261 4.125836 26 C 3.741734 7.859445 9.644510 4.833329 6.831510 27 C 2.825746 6.459703 8.534830 4.836368 5.589062 28 C 4.875512 8.708226 10.559765 3.510786 7.926306 29 C 4.210825 7.463996 9.553117 3.513664 6.879903 30 C 5.069505 8.536799 10.523256 2.592375 7.953559 31 C 6.464841 9.663505 11.654148 1.162900 9.269889 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931742 2.727349 4.165239 9.403440 2.158223 34 H 4.035029 3.302301 3.920739 11.067074 2.193609 35 H 2.790005 5.280795 7.162725 9.304266 2.824952 36 H 4.061025 5.508385 6.979658 11.054959 2.766180 37 H 3.260365 6.386675 7.983231 10.143527 3.501704 38 H 3.771066 1.927692 4.060082 9.676662 1.934087 39 H 5.267573 3.577578 4.978971 11.507553 2.704054 40 H 7.580472 6.066835 5.770929 15.048756 4.731673 41 H 7.576000 5.333838 5.874452 13.979531 4.713006 42 H 6.384541 3.228064 2.150396 12.828790 4.008293 43 H 3.357448 7.326754 8.676279 7.751874 5.834318 44 H 7.085310 2.103133 2.148642 11.821508 4.961084 45 H 4.105508 8.282524 9.911883 5.634794 7.129408 46 H 2.441784 5.708274 7.866293 5.657898 4.799455 47 H 5.843154 9.662301 11.438461 3.490121 8.908822 48 H 4.840440 7.591849 9.740652 3.495447 7.202464 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163786 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674172 4.430591 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739308 4.810587 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543377 7.039905 5.328386 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169194 6.689521 8.337947 6.600713 4.730885 27 C 5.212648 5.777983 7.045881 5.373697 4.116127 28 C 7.358903 7.810970 9.438497 7.674803 5.977201 29 C 6.574464 7.043223 8.314343 6.644272 5.501768 30 C 7.539533 7.971576 9.434574 7.699983 6.305959 31 C 8.913910 9.291641 10.732740 9.006054 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163327 4.173768 3.550875 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441655 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404579 2.743663 3.774721 3.745172 39 H 3.748196 3.875577 2.128540 3.623741 4.939889 40 H 5.154343 5.089973 3.427464 5.639892 6.465342 41 H 5.621766 5.719645 3.427543 5.384588 7.025904 42 H 5.094101 2.876377 3.923202 6.399906 5.613215 43 H 4.949478 5.453522 7.193320 5.796520 3.499383 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358058 6.877025 8.610100 6.906331 4.863030 46 H 4.554668 5.167828 6.194167 4.613996 3.703125 47 H 8.300480 8.719292 10.425326 8.649496 6.876042 48 H 7.036412 7.468416 8.560274 6.974945 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819230 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749320 4.310695 6.805444 4.513112 4.996267 22 C 6.654340 7.295805 1.373546 8.005630 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797610 1.470274 9.262299 9.166517 25 C 4.891067 4.357386 7.234408 5.566050 5.089738 26 C 9.125710 9.157979 2.511751 10.491468 10.523050 27 C 8.103118 7.571869 2.480184 9.406867 8.945055 28 C 10.318575 10.149676 3.780782 11.677297 11.528211 29 C 9.422740 8.738926 3.760231 10.709527 10.101963 30 C 10.458641 9.968730 4.274034 11.783287 11.343959 31 C 11.803157 11.185475 5.703488 13.113490 12.551178 32 H 2.739080 3.840409 4.309392 3.964935 4.806068 33 H 4.138073 4.493651 3.601886 5.471379 5.750681 34 H 2.892990 4.130118 4.760259 4.172759 5.125793 35 H 4.573130 3.844173 4.086317 5.594150 4.999563 36 H 3.385464 2.992915 5.344235 4.165924 3.840264 37 H 4.555324 4.623511 4.298513 5.515393 5.570463 38 H 4.028243 2.921370 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153235 3.866448 8.647871 1.083359 3.410568 41 H 3.841985 2.166063 8.924250 3.399966 1.084112 42 H 3.673531 4.796427 7.078576 4.364082 5.360503 43 H 7.572295 8.335508 2.219036 8.912426 9.585644 44 H 5.780117 4.911280 7.940748 6.351339 5.550896 45 H 9.253186 9.552986 2.745352 10.620590 10.891501 46 H 7.335042 6.607434 2.664310 8.594656 7.969992 47 H 11.252826 11.181909 4.657736 12.619991 12.558923 48 H 9.759419 8.818161 4.628111 10.992007 10.148719 21 22 23 24 25 21 C 0.000000 22 C 6.867503 0.000000 23 C 5.063314 8.846820 0.000000 24 C 7.786017 2.540563 9.801304 0.000000 25 C 2.087619 7.659419 5.630177 7.912489 0.000000 26 C 8.847625 3.033576 11.104910 1.402816 9.047185 27 C 7.918447 3.774905 9.755226 1.402566 7.686487 28 C 9.873892 4.416549 12.207279 2.425100 9.858129 29 C 9.047758 4.958018 10.988546 2.425083 8.621177 30 C 9.970245 5.223012 12.161128 2.803999 9.669425 31 C 11.190924 6.628980 13.430970 4.233473 10.738283 32 H 4.946819 4.215608 4.831419 5.688059 6.037824 33 H 3.207408 3.818868 6.134438 4.615529 3.868703 34 H 2.649753 4.587630 5.116976 6.016641 4.136121 35 H 6.394347 4.860310 5.746448 4.886339 6.514140 36 H 6.149231 5.780916 4.332974 6.391114 6.576131 37 H 7.005728 4.634505 5.942485 5.357872 7.589635 38 H 3.681413 5.662936 5.141187 5.599651 3.149105 39 H 4.699353 7.278293 3.375277 7.419480 4.306501 40 H 5.019334 8.504629 2.161953 9.976474 6.308736 41 H 5.786035 9.433602 2.144037 9.841829 5.563819 42 H 1.081225 6.933366 5.151053 8.175995 3.147224 43 H 7.604786 1.080540 9.817458 2.949981 8.465620 44 H 3.132855 8.480297 6.223481 8.477137 1.081300 45 H 9.022546 2.738776 11.351466 2.164044 9.449634 46 H 7.295141 4.034304 8.845752 2.145321 6.955632 47 H 10.738645 5.079314 13.199938 3.408909 10.783028 48 H 9.356993 5.899336 11.139335 3.408914 8.699855 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810710 6.135813 8.077098 7.514725 8.391472 33 H 5.711246 4.899740 6.804196 6.136599 6.993266 34 H 7.054656 6.459491 8.268210 7.765151 8.588254 35 H 6.218220 4.678496 7.157649 5.863362 7.011506 36 H 7.681725 6.358341 8.739053 7.596717 8.708123 37 H 6.509743 5.556601 7.608110 6.806778 7.743835 38 H 6.931567 5.233683 7.778664 6.306028 7.511940 39 H 8.809206 7.014405 9.693014 8.088996 9.378347 40 H 11.146723 10.229908 12.381616 11.560005 12.577643 41 H 11.223121 9.490947 12.155846 10.570250 11.864584 42 H 9.169155 8.471497 10.276753 9.657547 10.504960 43 H 2.928296 4.320990 4.264206 5.322742 5.305432 44 H 9.610206 8.099992 10.308281 8.911080 9.992331 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308636 3.266092 0.000000 34 H 9.947896 2.613179 1.780647 0.000000 35 H 8.253533 3.059570 4.236408 4.734748 0.000000 36 H 9.986892 2.501908 4.709841 4.536119 1.776806 37 H 9.053689 2.480242 4.848698 4.879249 1.774771 38 H 8.676360 4.034271 2.581471 3.457316 3.469739 39 H 10.526390 4.294650 4.527796 4.586461 3.524161 40 H 13.934619 4.494933 6.149069 4.652551 6.469011 41 H 13.009064 5.783252 6.605272 6.127332 5.557053 42 H 11.772433 4.907616 3.594989 2.551402 6.828958 43 H 6.640985 5.149686 4.662026 5.370418 5.916746 44 H 10.962727 6.969926 4.761706 5.188189 7.111025 45 H 4.582913 6.844984 5.921249 7.079240 6.683511 46 H 4.601503 5.562984 4.407015 5.949214 3.821458 47 H 2.673088 8.957342 7.696105 9.110815 8.177084 48 H 2.675442 8.042478 6.624618 8.287339 6.081246 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128247 4.679207 2.436524 0.000000 40 H 4.977238 6.168502 6.063167 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510657 5.360608 4.650398 43 H 6.817139 5.595817 6.657951 8.339779 9.342862 44 H 7.260023 8.336291 3.674931 4.696777 7.128560 45 H 7.993382 6.720348 7.462428 9.316092 11.186727 46 H 5.525619 4.944572 4.318940 5.993798 9.470386 47 H 9.725522 8.521639 8.810710 10.751663 13.286369 48 H 7.841963 7.221273 6.389085 8.062068 11.900632 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478928 7.598372 0.000000 44 H 5.837695 4.163681 9.288344 0.000000 45 H 11.662569 9.220969 2.269545 10.095514 0.000000 46 H 8.469994 7.912932 4.787384 7.344841 4.295206 47 H 13.207961 11.094204 4.716704 11.239966 2.456075 48 H 10.513083 10.057283 6.343992 8.869041 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382259667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2615. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3042 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 962. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3552 3010. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000315 -0.000001153 -0.000000724 2 9 0.000000054 -0.000000848 -0.000000197 3 9 0.000000020 0.000000164 -0.000000161 4 8 -0.000000142 0.000000431 0.000000173 5 7 0.000000044 -0.000000405 0.000001004 6 7 -0.000000027 -0.000000210 -0.000000500 7 7 -0.000000389 -0.000000191 0.000000963 8 7 -0.000000451 -0.000000602 0.000001333 9 7 -0.000000145 0.000001018 0.000000180 10 6 -0.000000058 -0.000000039 0.000000004 11 6 0.000000042 -0.000000148 -0.000000494 12 6 -0.000000060 -0.000000374 0.000000403 13 6 -0.000000001 0.000000028 -0.000000114 14 6 0.000000129 0.000000301 -0.000000859 15 6 -0.000000018 -0.000000107 -0.000000493 16 6 0.000000049 -0.000000344 -0.000000343 17 6 0.000000029 0.000000451 0.000000167 18 6 0.000000032 -0.000000352 -0.000000283 19 6 0.000000135 -0.000000347 -0.000000126 20 6 0.000000009 0.000000535 -0.000000009 21 6 0.000000029 -0.000000576 0.000001083 22 6 0.000000127 -0.000000597 -0.000000372 23 6 -0.000000071 0.000000107 -0.000000168 24 6 0.000000083 -0.000000016 -0.000000209 25 6 0.000000046 0.000000352 0.000001749 26 6 0.000000184 -0.000000206 -0.000000277 27 6 -0.000000040 0.000000523 -0.000000224 28 6 0.000000052 0.000000066 -0.000000227 29 6 0.000000029 0.000000786 -0.000000048 30 6 -0.000000009 0.000000537 -0.000000021 31 6 -0.000000047 0.000000840 0.000000037 32 1 0.000000174 -0.000000459 -0.000000687 33 1 -0.000000020 -0.000000433 0.000000416 34 1 0.000000067 -0.000000775 0.000000208 35 1 0.000000051 0.000000609 -0.000000741 36 1 0.000000103 0.000000420 -0.000000892 37 1 0.000000151 0.000000198 -0.000001240 38 1 -0.000000109 0.000000430 0.000000473 39 1 -0.000000072 0.000000801 0.000000125 40 1 0.000000071 -0.000000666 -0.000000324 41 1 -0.000000095 0.000000881 0.000000045 42 1 -0.000000026 -0.000001021 0.000000958 43 1 0.000000124 -0.000001007 -0.000000583 44 1 -0.000000261 0.000000276 0.000001761 45 1 0.000000096 -0.000000568 -0.000000483 46 1 -0.000000101 0.000000654 -0.000000104 47 1 0.000000005 -0.000000106 -0.000000293 48 1 -0.000000107 0.000001141 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001761 RMS 0.000000500 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 0.000000051 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -8.19D-12 DEPred=-1.33D-11 R= 6.16D-01 Trust test= 6.16D-01 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.84840896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01444 D103 0.00506 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12796 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.981549D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735715 2.573461 2 9 0 -3.567717 -1.080803 1.756220 3 9 0 -7.015164 -1.102652 -1.407339 4 8 0 -0.869541 0.254839 -1.276627 5 7 0 -2.101415 2.039941 0.701061 6 7 0 1.542117 -1.029970 0.243576 7 7 0 -1.792109 2.733226 -0.416284 8 7 0 -3.458190 3.759790 0.705546 9 7 0 8.625537 0.996966 -1.659498 10 6 0 -1.554068 -0.222827 -0.148140 11 6 0 -0.890934 -1.577608 0.259575 12 6 0 -1.412765 0.801641 1.002535 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803686 -2.531192 -0.935097 15 6 0 0.471257 -1.400489 0.875063 16 6 0 -3.968251 -0.876544 0.479094 17 6 0 -3.517113 -0.278009 -1.770392 18 6 0 2.642941 -0.980768 1.068928 19 6 0 -5.306172 -1.098201 0.197455 20 6 0 -4.851309 -0.488157 -2.104650 21 6 0 -3.097137 2.664157 1.352007 22 6 0 2.394493 -1.330953 2.373639 23 6 0 -5.726274 -0.895027 -1.109089 24 6 0 3.935804 -0.567074 0.504064 25 6 0 -2.635852 3.752551 -0.368680 26 6 0 5.120704 -0.612690 1.253613 27 6 0 3.993199 -0.111791 -0.821310 28 6 0 6.326432 -0.211309 0.702662 29 6 0 5.194623 0.291265 -1.382641 30 6 0 6.371501 0.245299 -0.622808 31 6 0 7.614127 0.659706 -1.195127 32 1 0 -1.539168 -2.019392 1.023185 33 1 0 -0.350885 1.020549 1.141934 34 1 0 -1.825747 0.413257 1.933568 35 1 0 -0.142109 -2.116924 -1.697051 36 1 0 -1.792072 -2.691354 -1.373490 37 1 0 -0.407292 -3.498346 -0.614848 38 1 0 -1.043317 1.214375 -1.337372 39 1 0 -2.808357 0.031748 -2.530125 40 1 0 -5.993345 -1.417634 0.971679 41 1 0 -5.213277 -0.341958 -3.116038 42 1 0 -3.514937 2.294113 2.278051 43 1 0 3.077213 -1.367808 3.210360 44 1 0 -2.648513 4.514073 -1.136231 45 1 0 5.108004 -0.972511 2.277381 46 1 0 3.076945 -0.079025 -1.400292 47 1 0 7.237929 -0.251443 1.289562 48 1 0 5.229517 0.643766 -2.408130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434424 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623870 4.273436 6.295121 0.000000 5 N 5.083531 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329266 8.715381 3.126955 4.786332 7 N 5.943735 4.734910 6.555643 2.780957 1.350842 8 N 7.164154 4.954519 6.384332 4.786940 2.190603 9 N 9.356669 12.831980 15.783014 9.531729 11.033021 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391283 3.840161 12 C 3.680466 2.958962 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915307 4.121491 6.391104 2.807660 5.025572 15 C 1.752095 4.146317 7.832277 3.027808 4.299474 16 C 5.225331 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745426 3.672216 18 C 2.539673 6.249372 9.971246 4.400669 5.636393 19 C 6.528653 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134264 4.671746 21 C 5.965245 3.795992 6.095390 4.204368 1.343442 22 C 1.713746 5.999310 10.143449 5.147144 5.862903 23 C 7.489792 3.592197 1.339141 4.993807 5.003027 24 C 3.981608 7.624607 11.129421 5.190158 6.579008 25 C 7.083938 5.361426 6.620437 4.022214 2.088780 26 C 4.709848 8.715526 12.433826 6.560317 7.713674 27 C 4.973598 8.046744 11.068392 4.897752 6.640173 28 C 6.084225 9.988002 13.536793 7.477761 8.723344 29 C 6.292201 9.408168 12.289122 6.065200 7.786646 30 C 6.770533 10.305648 13.477213 7.270507 8.761489 31 C 8.196129 11.695018 14.736590 8.493714 9.994615 32 H 2.772039 2.352297 6.060891 3.302977 4.110726 33 H 3.292272 3.891148 7.444420 2.589354 2.073134 34 H 3.408385 2.301767 6.355289 3.353323 2.059409 35 H 4.377549 4.973270 6.953529 2.516182 5.183565 36 H 4.786383 3.942318 5.459470 3.088770 5.175385 37 H 3.819864 4.631928 7.073285 3.839014 5.939217 38 H 5.213672 4.605513 6.405972 0.977034 2.440562 39 H 6.462996 4.493011 4.499415 2.319490 3.869518 40 H 6.929780 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754749 5.470592 42 H 5.868733 3.415429 6.113240 4.877755 2.132966 43 H 2.449010 6.808229 11.101780 6.192165 6.687864 44 H 8.019492 6.365049 7.119603 4.617957 3.129902 45 H 4.442810 8.692035 12.671437 7.061757 7.970908 46 H 4.898034 7.424195 10.143892 3.962514 5.976715 47 H 6.786612 10.847469 14.530950 8.518962 9.634320 48 H 7.114955 9.884699 12.409020 6.215310 8.084488 6 7 8 9 10 6 N 0.000000 7 N 5.070909 0.000000 8 N 6.939617 2.255696 0.000000 9 N 7.609534 10.634263 12.619156 0.000000 10 C 3.223551 2.977720 4.496188 10.363227 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558391 2.426513 3.608685 10.387112 1.547112 13 C 4.667686 3.429263 4.403600 11.811609 1.535048 14 C 3.024191 5.381472 7.022433 10.093706 2.551651 15 C 1.297229 4.886512 6.488280 8.869278 2.556516 16 C 5.517533 4.309029 4.669801 12.910737 2.578575 17 C 5.497028 3.725155 4.736831 12.209906 2.547212 18 C 1.376750 5.972376 7.734904 6.866382 4.435157 19 C 6.848784 5.234992 5.222382 14.210226 3.868332 20 C 6.832542 4.752535 5.280439 13.565734 3.843193 21 C 6.033064 2.198800 1.322379 12.217601 3.600858 22 C 2.313937 6.467523 7.934236 7.778902 4.814400 23 C 7.394418 5.396466 5.486750 14.486444 4.333887 24 C 2.451910 6.674429 8.569334 5.396371 5.539185 25 C 6.379873 1.324081 1.352869 11.665262 4.125836 26 C 3.741735 7.859434 9.644500 4.833329 6.831507 27 C 2.825745 6.459718 8.534848 4.836369 5.589066 28 C 4.875513 8.708216 10.559757 3.510786 7.926303 29 C 4.210825 7.464010 9.553134 3.513664 6.879907 30 C 5.069505 8.536801 10.523260 2.592375 7.953559 31 C 6.464841 9.663506 11.654153 1.162900 9.269889 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931746 2.727349 4.165240 9.403443 2.158223 34 H 4.035032 3.302301 3.920739 11.067077 2.193609 35 H 2.790003 5.280797 7.162725 9.304265 2.824952 36 H 4.061025 5.508385 6.979656 11.054958 2.766180 37 H 3.260363 6.386676 7.983230 10.143527 3.501704 38 H 3.771067 1.927693 4.060082 9.676661 1.934087 39 H 5.267569 3.577578 4.978971 11.507544 2.704053 40 H 7.580475 6.066833 5.770924 15.048758 4.731674 41 H 7.575996 5.333837 5.874451 13.979521 4.713006 42 H 6.384545 3.228064 2.150396 12.828796 4.008291 43 H 3.357448 7.326753 8.676281 7.751876 5.834318 44 H 7.085313 2.103133 2.148642 11.821509 4.961085 45 H 4.105510 8.282504 9.911863 5.634794 7.129403 46 H 2.441781 5.708302 7.866324 5.657899 4.799464 47 H 5.843155 9.662285 11.438445 3.490120 8.908817 48 H 4.840439 7.591872 9.740679 3.495448 7.202469 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430592 5.906457 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858860 5.824879 20 C 4.739307 4.810588 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620228 6.122288 5.429756 22 C 3.914606 4.574178 6.191600 4.755697 2.439139 23 C 5.071456 5.093524 2.798980 5.190297 6.527001 24 C 4.937444 5.543378 7.039905 5.328387 3.582640 25 C 5.643583 3.476210 4.234974 6.569862 6.144497 26 C 6.169196 6.689514 8.337945 6.600719 4.730886 27 C 5.212647 5.777994 7.045882 5.373690 4.116127 28 C 7.358904 7.810964 9.438494 7.674808 5.977202 29 C 6.574463 7.043233 8.314344 6.644266 5.501768 30 C 7.539533 7.971578 9.434573 7.699983 6.305959 31 C 8.913910 9.291644 10.732738 9.006054 7.716909 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550873 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154346 5.089975 3.427464 5.639891 6.465347 41 H 5.621765 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923200 6.399904 5.613217 43 H 4.949479 5.453522 7.193321 5.796520 3.499384 44 H 6.491990 4.459096 5.035333 7.285576 6.982859 45 H 6.358062 6.877011 8.610097 6.906343 4.863033 46 H 4.554666 5.167848 6.194171 4.613982 3.703123 47 H 8.300482 8.719282 10.425322 8.649505 6.876043 48 H 7.036411 7.468432 8.560276 6.974935 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997603 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749317 4.310695 6.805446 4.513110 4.996267 22 C 6.654344 7.295804 1.373546 8.005635 8.559616 23 C 2.369243 2.387137 8.648403 1.387380 1.386451 24 C 7.910150 7.797607 1.470274 9.262301 9.166514 25 C 4.891066 4.357388 7.234409 5.566050 5.089740 26 C 9.125711 9.157974 2.511752 10.491469 10.523046 27 C 8.103122 7.571867 2.480185 9.406869 8.945051 28 C 10.318576 10.149670 3.780783 11.677297 11.528206 29 C 9.422744 8.738922 3.760231 10.709529 10.101958 30 C 10.458642 9.968725 4.274034 11.783288 11.343954 31 C 11.803159 11.185469 5.703488 13.113490 12.551172 32 H 2.739084 3.840410 4.309393 3.964939 4.806070 33 H 4.138074 4.493650 3.601888 5.471381 5.750680 34 H 2.892993 4.130120 4.760261 4.172763 5.125796 35 H 4.573129 3.844169 4.086318 5.594148 4.999559 36 H 3.385462 2.992913 5.344236 4.165921 3.840261 37 H 4.555325 4.623509 4.298514 5.515393 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647876 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673528 4.796426 7.078580 4.364080 5.360503 43 H 7.572299 8.335507 2.219037 8.912431 9.585644 44 H 5.780116 4.911281 7.940749 6.351337 5.550897 45 H 9.253186 9.552980 2.745353 10.620591 10.891498 46 H 7.335048 6.607433 2.664310 8.594659 7.969990 47 H 11.252825 11.181902 4.657736 12.619990 12.558917 48 H 9.759423 8.818158 4.628111 10.992009 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063314 8.846823 0.000000 24 C 7.786020 2.540563 9.801304 0.000000 25 C 2.087619 7.659418 5.630177 7.912490 0.000000 26 C 8.847616 3.033576 11.104909 1.402817 9.047172 27 C 7.918463 3.774906 9.755225 1.402567 7.686503 28 C 9.873884 4.416549 12.207277 2.425100 9.858118 29 C 9.047773 4.958020 10.988544 2.425083 8.621192 30 C 9.970249 5.223013 12.161125 2.804000 9.669426 31 C 11.190928 6.628981 13.430967 4.233473 10.738285 32 H 4.946819 4.215609 4.831423 5.688060 6.037824 33 H 3.207409 3.818869 6.134439 4.615531 3.868703 34 H 2.649754 4.587630 5.116980 6.016643 4.136121 35 H 6.394347 4.860310 5.746445 4.886339 6.514142 36 H 6.149229 5.780917 4.332971 6.391114 6.576132 37 H 7.005728 4.634506 5.942483 5.357873 7.589636 38 H 3.681414 5.662935 5.141184 5.599650 3.149106 39 H 4.699353 7.278289 3.375277 7.419474 4.306504 40 H 5.019331 8.504636 2.161953 9.976478 6.308735 41 H 5.786035 9.433601 2.144037 9.841824 5.563821 42 H 1.081225 6.933369 5.151053 8.175999 3.147224 43 H 7.604788 1.080540 9.817461 2.949981 8.465619 44 H 3.132855 8.480296 6.223481 8.477137 1.081300 45 H 9.022527 2.738775 11.351465 2.164044 9.449611 46 H 7.295168 4.034305 8.845752 2.145321 6.955663 47 H 10.738631 5.079315 13.199935 3.408909 10.783009 48 H 9.357017 5.899338 11.139333 3.408915 8.699880 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135811 8.077100 7.514724 8.391472 33 H 5.711237 4.899754 6.804189 6.136611 6.993269 34 H 7.054650 6.459502 8.268205 7.765160 8.588256 35 H 6.218226 4.678488 7.157654 5.863355 7.011506 36 H 7.681731 6.358334 8.739058 7.596711 8.708122 37 H 6.509754 5.556591 7.608119 6.806770 7.743835 38 H 6.931560 5.233691 7.778657 6.306035 7.511939 39 H 8.809199 7.014400 9.693005 8.088990 9.378340 40 H 11.146726 10.229912 12.381619 11.560008 12.577645 41 H 11.223115 9.490941 12.155839 10.570243 11.864576 42 H 9.169148 8.471512 10.276747 9.657562 10.504965 43 H 2.928295 4.320992 4.264207 5.322744 5.305434 44 H 9.610192 8.100008 10.308268 8.911095 9.992332 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308639 3.266092 0.000000 34 H 9.947898 2.613179 1.780647 0.000000 35 H 8.253532 3.059570 4.236409 4.734749 0.000000 36 H 9.986891 2.501908 4.709842 4.536120 1.776806 37 H 9.053689 2.480242 4.848699 4.879250 1.774771 38 H 8.676359 4.034271 2.581471 3.457317 3.469740 39 H 10.526382 4.294651 4.527794 4.586462 3.524156 40 H 13.934621 4.494937 6.149072 4.652555 6.469010 41 H 13.009055 5.783254 6.605272 6.127335 5.557047 42 H 11.772439 4.907614 3.594990 2.551402 6.828957 43 H 6.640987 5.149686 4.662026 5.370419 5.916746 44 H 10.962727 6.969927 4.761705 5.188189 7.111027 45 H 4.582913 6.844988 5.921233 7.079227 6.683523 46 H 4.601503 5.562982 4.407040 5.949231 3.821441 47 H 2.673087 8.957345 7.696093 9.110806 8.177092 48 H 2.675443 8.042476 6.624636 8.287353 6.081234 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128245 4.679205 2.436521 0.000000 40 H 4.977235 6.168502 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793162 2.503316 4.298257 42 H 6.415364 7.181845 4.510657 5.360607 4.650396 43 H 6.817140 5.595818 6.657950 8.339775 9.342869 44 H 7.260025 8.336293 3.674932 4.696779 7.128558 45 H 7.993394 6.720367 7.462416 9.316084 11.186731 46 H 5.525606 4.944552 4.318958 5.993795 9.470390 47 H 9.725530 8.521653 8.810700 10.751654 13.286371 48 H 7.841953 7.221258 6.389097 8.062063 11.900635 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598375 0.000000 44 H 5.837696 4.163681 9.288343 0.000000 45 H 11.662565 9.220951 2.269542 10.095489 0.000000 46 H 8.469989 7.912958 4.787387 7.344872 4.295206 47 H 13.207954 11.094192 4.716704 11.239944 2.456075 48 H 10.513075 10.057306 6.343994 8.869068 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379344308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3274 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 821 241. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000038 -0.000000677 -0.000000529 2 9 0.000000159 -0.000000827 -0.000000254 3 9 0.000000017 0.000000161 -0.000000169 4 8 0.000000043 0.000000420 0.000000136 5 7 -0.000000201 -0.000000382 0.000000753 6 7 0.000000054 0.000000166 -0.000000320 7 7 0.000000089 0.000000302 0.000001250 8 7 0.000000097 -0.000000248 0.000001720 9 7 -0.000000066 0.000001057 0.000000136 10 6 0.000000020 -0.000000022 -0.000000009 11 6 0.000000100 -0.000000150 -0.000000536 12 6 0.000000004 -0.000000502 0.000000348 13 6 0.000000008 0.000000009 0.000000017 14 6 0.000000076 0.000000300 -0.000000885 15 6 0.000000204 -0.000000486 -0.000000541 16 6 0.000000042 -0.000000384 -0.000000147 17 6 -0.000000086 0.000000479 -0.000000037 18 6 0.000000059 -0.000000223 -0.000000469 19 6 -0.000000001 -0.000000346 -0.000000268 20 6 -0.000000076 0.000000523 0.000000002 21 6 -0.000000202 -0.000000755 0.000001083 22 6 0.000000141 -0.000000926 -0.000000593 23 6 0.000000051 0.000000123 -0.000000107 24 6 0.000000024 0.000000032 -0.000000330 25 6 -0.000000498 -0.000000316 0.000001215 26 6 0.000000072 -0.000000209 -0.000000353 27 6 0.000000003 0.000000512 -0.000000118 28 6 0.000000033 0.000000092 -0.000000349 29 6 0.000000016 0.000000762 0.000000074 30 6 0.000000016 0.000000568 -0.000000092 31 6 -0.000000289 0.000000737 0.000000165 32 1 0.000000087 -0.000000449 -0.000000646 33 1 -0.000000016 -0.000000456 0.000000429 34 1 0.000000010 -0.000000834 0.000000263 35 1 0.000000052 0.000000613 -0.000000737 36 1 0.000000089 0.000000406 -0.000000910 37 1 0.000000153 0.000000211 -0.000001241 38 1 -0.000000104 0.000000428 0.000000548 39 1 -0.000000092 0.000000772 0.000000131 40 1 0.000000112 -0.000000661 -0.000000309 41 1 -0.000000066 0.000000883 0.000000068 42 1 -0.000000072 -0.000001018 0.000000999 43 1 0.000000176 -0.000001052 -0.000000544 44 1 -0.000000260 0.000000289 0.000001783 45 1 0.000000109 -0.000000614 -0.000000463 46 1 -0.000000025 0.000000682 -0.000000062 47 1 0.000000031 -0.000000139 -0.000000258 48 1 -0.000000130 0.000001148 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000500 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 0.000000049 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= 1.41D-11 DEPred=-6.98D-12 R=-2.02D+00 Trust test=-2.02D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.42684269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00001 -0.00001 0.00645 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13224 D5 -2.78680 -0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D10 -0.99325 -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 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.183770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735706 2.573465 2 9 0 -3.567712 -1.080799 1.756223 3 9 0 -7.015167 -1.102658 -1.407328 4 8 0 -0.869541 0.254833 -1.276632 5 7 0 -2.101413 2.039943 0.701050 6 7 0 1.542116 -1.029967 0.243578 7 7 0 -1.792107 2.733223 -0.416298 8 7 0 -3.458184 3.759795 0.705531 9 7 0 8.625536 0.996974 -1.659491 10 6 0 -1.554068 -0.222829 -0.148143 11 6 0 -0.890935 -1.577608 0.259577 12 6 0 -1.412764 0.801643 1.002528 13 6 0 -3.035296 -0.462275 -0.472183 14 6 0 -0.803685 -2.531197 -0.935092 15 6 0 0.471256 -1.400487 0.875066 16 6 0 -3.968249 -0.876544 0.479097 17 6 0 -3.517116 -0.278016 -1.770391 18 6 0 2.642940 -0.980766 1.068930 19 6 0 -5.306170 -1.098201 0.197462 20 6 0 -4.851313 -0.488165 -2.104646 21 6 0 -3.097132 2.664163 1.351995 22 6 0 2.394492 -1.330950 2.373641 23 6 0 -5.726275 -0.895032 -1.109082 24 6 0 3.935803 -0.567073 0.504066 25 6 0 -2.635850 3.752548 -0.368699 26 6 0 5.120710 -0.612730 1.253603 27 6 0 3.993191 -0.111750 -0.821294 28 6 0 6.326437 -0.211347 0.702653 29 6 0 5.194615 0.291309 -1.382624 30 6 0 6.371500 0.245304 -0.622803 31 6 0 7.614125 0.659712 -1.195121 32 1 0 -1.539168 -2.019389 1.023188 33 1 0 -0.350884 1.020551 1.141927 34 1 0 -1.825746 0.413263 1.933563 35 1 0 -0.142108 -2.116930 -1.697046 36 1 0 -1.792072 -2.691360 -1.373485 37 1 0 -0.407292 -3.498349 -0.614839 38 1 0 -1.043315 1.214369 -1.337380 39 1 0 -2.808362 0.031738 -2.530127 40 1 0 -5.993342 -1.417632 0.971689 41 1 0 -5.213284 -0.341970 -3.116033 42 1 0 -3.514932 2.294124 2.278042 43 1 0 3.077212 -1.367802 3.210362 44 1 0 -2.648511 4.514067 -1.136253 45 1 0 5.108015 -0.972586 2.277358 46 1 0 3.076933 -0.078953 -1.400267 47 1 0 7.237940 -0.251512 1.289542 48 1 0 5.229504 0.643842 -2.408101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434416 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623870 4.273435 6.295123 0.000000 5 N 5.083528 3.605891 6.202109 2.935192 0.000000 6 N 2.562773 5.329260 8.715381 3.126954 4.786327 7 N 5.943733 4.734911 6.555644 2.780956 1.350842 8 N 7.164151 4.954524 6.384336 4.786940 2.190602 9 N 9.356667 12.831973 15.783017 9.531728 11.033013 10 C 3.868396 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364775 2.391283 3.840160 12 C 3.680464 2.958960 6.389106 2.405964 1.448624 13 C 5.015973 2.373148 4.138111 2.419065 2.917140 14 C 3.915308 4.121489 6.391106 2.807659 5.025572 15 C 1.752094 4.146311 7.832276 3.027808 4.299472 16 C 5.225326 1.353957 3.590743 3.736923 3.469904 17 C 6.255216 3.617185 3.612230 2.745429 3.672216 18 C 2.539673 6.249366 9.971245 4.400669 5.636391 19 C 6.528648 2.335011 2.344363 4.866964 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671746 21 C 5.965241 3.795996 6.095391 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147146 5.862904 23 C 7.489788 3.592197 1.339141 4.993809 5.003026 24 C 3.981608 7.624601 11.129421 5.190158 6.579005 25 C 7.083935 5.361427 6.620437 4.022213 2.088780 26 C 4.709848 8.715525 12.433828 6.560325 7.713692 27 C 4.973597 8.046733 11.068391 4.897743 6.640145 28 C 6.084225 9.988000 13.536796 7.477767 8.723358 29 C 6.292200 9.408157 12.289122 6.065193 7.786620 30 C 6.770532 10.305641 13.477215 7.270506 8.761483 31 C 8.196128 11.695011 14.736592 8.493713 9.994608 32 H 2.772039 2.352292 6.060888 3.302977 4.110726 33 H 3.292269 3.891146 7.444419 2.589355 2.073134 34 H 3.408383 2.301763 6.355285 3.353323 2.059409 35 H 4.377550 4.973268 6.953533 2.516182 5.183564 36 H 4.786384 3.942318 5.459473 3.088769 5.175385 37 H 3.819865 4.631926 7.073287 3.839013 5.939216 38 H 5.213671 4.605513 6.405975 0.977035 2.440562 39 H 6.462998 4.493011 4.499415 2.319493 3.869518 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470591 42 H 5.868730 3.415434 6.113241 4.877756 2.132966 43 H 2.449011 6.808223 11.101778 6.192166 6.687864 44 H 8.019490 6.365051 7.119604 4.617956 3.129902 45 H 4.442810 8.692038 12.671438 7.061769 7.970943 46 H 4.898033 7.424179 10.143890 3.962494 5.976665 47 H 6.786612 10.847470 14.530953 8.518972 9.634345 48 H 7.114954 9.884685 12.409020 6.215296 8.084446 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939612 2.255696 0.000000 9 N 7.609533 10.634254 12.619144 0.000000 10 C 3.223550 2.977719 4.496189 10.363225 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558387 2.426513 3.608685 10.387106 1.547111 13 C 4.667685 3.429263 4.403603 11.811609 1.535048 14 C 3.024192 5.381471 7.022434 10.093708 2.551651 15 C 1.297229 4.886510 6.488278 8.869277 2.556515 16 C 5.517530 4.309030 4.669805 12.910734 2.578574 17 C 5.497029 3.725156 4.736833 12.209909 2.547213 18 C 1.376749 5.972374 7.734901 6.866381 4.435156 19 C 6.848782 5.234993 5.222387 14.210224 3.868332 20 C 6.832543 4.752536 5.280442 13.565739 3.843193 21 C 6.033059 2.198800 1.322379 12.217590 3.600859 22 C 2.313937 6.467524 7.934235 7.778900 4.814401 23 C 7.394418 5.396467 5.486754 14.486446 4.333887 24 C 2.451910 6.674426 8.569330 5.396371 5.539184 25 C 6.379869 1.324081 1.352869 11.665253 4.125836 26 C 3.741733 7.859453 9.644520 4.833329 6.831513 27 C 2.825747 6.459688 8.534814 4.836368 5.589057 28 C 4.875512 8.708232 10.559772 3.510786 7.926307 29 C 4.210826 7.463981 9.553100 3.513664 6.879899 30 C 5.069505 8.536795 10.523251 2.592375 7.953558 31 C 6.464841 9.663499 11.654141 1.162900 9.269887 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931741 2.727349 4.165239 9.403436 2.158223 34 H 4.035029 3.302301 3.920739 11.067071 2.193609 35 H 2.790005 5.280795 7.162726 9.304267 2.824952 36 H 4.061025 5.508385 6.979659 11.054960 2.766180 37 H 3.260365 6.386675 7.983231 10.143530 3.501704 38 H 3.771064 1.927692 4.060082 9.676657 1.934087 39 H 5.267572 3.577578 4.978972 11.507550 2.704054 40 H 7.580472 6.066834 5.770929 15.048755 4.731673 41 H 7.575999 5.333838 5.874453 13.979528 4.713006 42 H 6.384540 3.228064 2.150396 12.828785 4.008293 43 H 3.357448 7.326755 8.676280 7.751873 5.834319 44 H 7.085309 2.103133 2.148642 11.821500 4.961084 45 H 4.105506 8.282540 9.911903 5.634794 7.129413 46 H 2.441786 5.708246 7.866265 5.657898 4.799446 47 H 5.843153 9.662312 11.438475 3.490120 8.908825 48 H 4.840441 7.591825 9.740626 3.495447 7.202457 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674172 4.430591 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739308 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620230 6.122289 5.429754 22 C 3.914605 4.574178 6.191600 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543376 7.039905 5.328386 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169193 6.689527 8.337949 6.600708 4.730885 27 C 5.212649 5.777973 7.045877 5.373704 4.116128 28 C 7.358902 7.810974 9.438498 7.674800 5.977200 29 C 6.574465 7.043213 8.314339 6.644278 5.501769 30 C 7.539533 7.971574 9.434573 7.699984 6.305959 31 C 8.913910 9.291638 10.732738 9.006056 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163327 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745172 39 H 3.748196 3.875577 2.128540 3.623741 4.939888 40 H 5.154343 5.089973 3.427464 5.639891 6.465343 41 H 5.621766 5.719645 3.427543 5.384587 7.025903 42 H 5.094102 2.876377 3.923203 6.399907 5.613215 43 H 4.949479 5.453523 7.193321 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358056 6.877037 8.610104 6.906322 4.863029 46 H 4.554670 5.167809 6.194160 4.614009 3.703126 47 H 8.300479 8.719300 10.425328 8.649490 6.876041 48 H 7.036414 7.468402 8.560268 6.974955 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819230 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749320 4.310696 6.805444 4.513112 4.996268 22 C 6.654341 7.295806 1.373546 8.005631 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797609 1.470274 9.262298 9.166516 25 C 4.891067 4.357386 7.234408 5.566051 5.089738 26 C 9.125713 9.157980 2.511752 10.491470 10.523050 27 C 8.103115 7.571865 2.480184 9.406864 8.945051 28 C 10.318577 10.149676 3.780782 11.677298 11.528211 29 C 9.422737 8.738922 3.760231 10.709525 10.101959 30 C 10.458640 9.968728 4.274034 11.783286 11.343958 31 C 11.803156 11.185473 5.703488 13.113489 12.551176 32 H 2.739081 3.840409 4.309392 3.964936 4.806069 33 H 4.138073 4.493651 3.601886 5.471379 5.750681 34 H 2.892990 4.130118 4.760259 4.172759 5.125793 35 H 4.573130 3.844173 4.086317 5.594150 4.999563 36 H 3.385464 2.992915 5.344235 4.165924 3.840263 37 H 4.555324 4.623511 4.298513 5.515393 5.570463 38 H 4.028243 2.921370 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673532 4.796428 7.078576 4.364083 5.360504 43 H 7.572296 8.335508 2.219036 8.912427 9.585645 44 H 5.780117 4.911280 7.940748 6.351339 5.550896 45 H 9.253190 9.552988 2.745352 10.620593 10.891503 46 H 7.335036 6.607428 2.664310 8.594651 7.969987 47 H 11.252829 11.181910 4.657736 12.619993 12.558923 48 H 9.759414 8.818155 4.628111 10.992002 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063315 8.846821 0.000000 24 C 7.786016 2.540563 9.801304 0.000000 25 C 2.087619 7.659420 5.630177 7.912487 0.000000 26 C 8.847634 3.033577 11.104911 1.402816 9.047194 27 C 7.918432 3.774904 9.755224 1.402566 7.686470 28 C 9.873898 4.416549 12.207280 2.425100 9.858136 29 C 9.047743 4.958018 10.988543 2.425083 8.621160 30 C 9.970241 5.223011 12.161127 2.803999 9.669420 31 C 11.190918 6.628979 13.430969 4.233473 10.738277 32 H 4.946820 4.215609 4.831420 5.688059 6.037824 33 H 3.207408 3.818870 6.134438 4.615528 3.868703 34 H 2.649754 4.587631 5.116976 6.016641 4.136121 35 H 6.394347 4.860309 5.746448 4.886339 6.514141 36 H 6.149231 5.780915 4.332974 6.391114 6.576131 37 H 7.005729 4.634504 5.942485 5.357873 7.589635 38 H 3.681413 5.662936 5.141187 5.599649 3.149105 39 H 4.699353 7.278293 3.375277 7.419478 4.306502 40 H 5.019334 8.504631 2.161953 9.976474 6.308736 41 H 5.786036 9.433603 2.144037 9.841828 5.563819 42 H 1.081225 6.933368 5.151054 8.175994 3.147224 43 H 7.604787 1.080540 9.817459 2.949980 8.465621 44 H 3.132855 8.480298 6.223481 8.477135 1.081300 45 H 9.022565 2.738777 11.351468 2.164044 9.449653 46 H 7.295116 4.034303 8.845748 2.145321 6.955603 47 H 10.738658 5.079315 13.199939 3.408909 10.783041 48 H 9.356970 5.899335 11.139331 3.408914 8.699828 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711253 4.899728 6.804201 6.136588 6.993263 34 H 7.054662 6.459482 8.268215 7.765143 8.588252 35 H 6.218215 4.678503 7.157645 5.863369 7.011508 36 H 7.681721 6.358346 8.739050 7.596723 8.708124 37 H 6.509737 5.556611 7.608106 6.806788 7.743837 38 H 6.931571 5.233673 7.778666 6.306018 7.511937 39 H 8.809207 7.014401 9.693013 8.088992 9.378345 40 H 11.146725 10.229905 12.381618 11.560002 12.577642 41 H 11.223121 9.490944 12.155845 10.570247 11.864582 42 H 9.169164 8.471483 10.276759 9.657533 10.504956 43 H 2.928297 4.320988 4.264207 5.322740 5.305431 44 H 9.610216 8.099975 10.308288 8.911062 9.992326 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308632 3.266092 0.000000 34 H 9.947893 2.613179 1.780647 0.000000 35 H 8.253534 3.059570 4.236408 4.734748 0.000000 36 H 9.986893 2.501909 4.709841 4.536119 1.776806 37 H 9.053691 2.480242 4.848698 4.879249 1.774771 38 H 8.676356 4.034271 2.581471 3.457316 3.469739 39 H 10.526387 4.294651 4.527796 4.586461 3.524161 40 H 13.934618 4.494933 6.149069 4.652551 6.469011 41 H 13.009062 5.783253 6.605272 6.127333 5.557052 42 H 11.772428 4.907616 3.594988 2.551402 6.828958 43 H 6.640984 5.149686 4.662027 5.370420 5.916745 44 H 10.962719 6.969926 4.761706 5.188189 7.111025 45 H 4.582913 6.844982 5.921264 7.079252 6.683502 46 H 4.601502 5.562986 4.406993 5.949198 3.821473 47 H 2.673087 8.957341 7.696115 9.110823 8.177078 48 H 2.675442 8.042480 6.624601 8.287326 6.081257 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128247 4.679207 2.436524 0.000000 40 H 4.977237 6.168501 6.063167 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415368 7.181848 4.510658 5.360608 4.650399 43 H 6.817139 5.595817 6.657951 8.339779 9.342863 44 H 7.260024 8.336291 3.674931 4.696777 7.128560 45 H 7.993374 6.720334 7.462437 9.316093 11.186731 46 H 5.525630 4.944592 4.318922 5.993791 9.470381 47 H 9.725517 8.521630 8.810716 10.751664 13.286372 48 H 7.841972 7.221288 6.389070 8.062062 11.900627 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478928 7.598374 0.000000 44 H 5.837695 4.163681 9.288345 0.000000 45 H 11.662570 9.220987 2.269549 10.095533 0.000000 46 H 8.469990 7.912909 4.787382 7.344811 4.295206 47 H 13.207961 11.094216 4.716705 11.239979 2.456076 48 H 10.513078 10.057262 6.343990 8.869011 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382919608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000264 -0.000001179 -0.000000716 2 9 0.000000041 -0.000000834 -0.000000281 3 9 0.000000035 0.000000168 -0.000000161 4 8 -0.000000139 0.000000421 0.000000170 5 7 0.000000097 -0.000000372 0.000000922 6 7 0.000000085 -0.000000189 -0.000000463 7 7 -0.000000421 -0.000000155 0.000000944 8 7 -0.000000445 -0.000000590 0.000001305 9 7 -0.000000064 0.000001049 0.000000139 10 6 -0.000000003 -0.000000021 0.000000002 11 6 0.000000066 -0.000000139 -0.000000490 12 6 -0.000000043 -0.000000390 0.000000419 13 6 0.000000047 0.000000031 -0.000000073 14 6 0.000000126 0.000000299 -0.000000851 15 6 -0.000000049 -0.000000122 -0.000000430 16 6 0.000000034 -0.000000390 -0.000000155 17 6 -0.000000029 0.000000464 0.000000051 18 6 0.000000161 -0.000000310 -0.000000352 19 6 0.000000124 -0.000000341 -0.000000159 20 6 -0.000000007 0.000000531 -0.000000012 21 6 -0.000000035 -0.000000560 0.000001132 22 6 0.000000092 -0.000000568 -0.000000485 23 6 -0.000000065 0.000000107 -0.000000165 24 6 0.000000038 -0.000000014 -0.000000266 25 6 0.000000097 0.000000294 0.000001769 26 6 0.000000020 -0.000000223 -0.000000317 27 6 -0.000000031 0.000000488 -0.000000110 28 6 0.000000042 0.000000029 -0.000000138 29 6 -0.000000129 0.000000767 -0.000000058 30 6 -0.000000037 0.000000543 -0.000000060 31 6 -0.000000012 0.000000846 0.000000032 32 1 0.000000156 -0.000000458 -0.000000689 33 1 -0.000000038 -0.000000439 0.000000408 34 1 0.000000055 -0.000000780 0.000000215 35 1 0.000000057 0.000000616 -0.000000748 36 1 0.000000086 0.000000417 -0.000000900 37 1 0.000000154 0.000000193 -0.000001240 38 1 -0.000000125 0.000000433 0.000000487 39 1 -0.000000061 0.000000805 0.000000118 40 1 0.000000079 -0.000000663 -0.000000325 41 1 -0.000000085 0.000000881 0.000000057 42 1 -0.000000037 -0.000001033 0.000000987 43 1 0.000000143 -0.000001011 -0.000000560 44 1 -0.000000265 0.000000266 0.000001773 45 1 0.000000107 -0.000000562 -0.000000476 46 1 -0.000000049 0.000000654 -0.000000087 47 1 0.000000053 -0.000000103 -0.000000267 48 1 -0.000000093 0.000001144 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001773 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000044 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 2.27D-12 DEPred=-1.18D-11 R=-1.92D-01 Trust test=-1.92D-01 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-4.62736598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 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 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.686252D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735718 2.573461 2 9 0 -3.567716 -1.080800 1.756222 3 9 0 -7.015165 -1.102653 -1.407334 4 8 0 -0.869542 0.254836 -1.276629 5 7 0 -2.101413 2.039942 0.701057 6 7 0 1.542117 -1.029970 0.243577 7 7 0 -1.792107 2.733224 -0.416290 8 7 0 -3.458186 3.759792 0.705539 9 7 0 8.625535 0.996973 -1.659495 10 6 0 -1.554068 -0.222829 -0.148141 11 6 0 -0.890935 -1.577609 0.259576 12 6 0 -1.412764 0.801642 1.002532 13 6 0 -3.035295 -0.462273 -0.472182 14 6 0 -0.803686 -2.531195 -0.935094 15 6 0 0.471256 -1.400490 0.875064 16 6 0 -3.968251 -0.876543 0.479096 17 6 0 -3.517114 -0.278013 -1.770391 18 6 0 2.642941 -0.980769 1.068928 19 6 0 -5.306172 -1.098199 0.197458 20 6 0 -4.851311 -0.488160 -2.104649 21 6 0 -3.097133 2.664159 1.352002 22 6 0 2.394493 -1.330955 2.373639 23 6 0 -5.726274 -0.895028 -1.109086 24 6 0 3.935803 -0.567074 0.504065 25 6 0 -2.635849 3.752550 -0.368688 26 6 0 5.120706 -0.612705 1.253609 27 6 0 3.993195 -0.111776 -0.821304 28 6 0 6.326433 -0.211322 0.702659 29 6 0 5.194619 0.291283 -1.382634 30 6 0 6.371500 0.245303 -0.622806 31 6 0 7.614125 0.659712 -1.195124 32 1 0 -1.539169 -2.019391 1.023187 33 1 0 -0.350883 1.020550 1.141931 34 1 0 -1.825745 0.413260 1.933566 35 1 0 -0.142109 -2.116928 -1.697049 36 1 0 -1.792073 -2.691356 -1.373488 37 1 0 -0.407294 -3.498349 -0.614844 38 1 0 -1.043316 1.214371 -1.337376 39 1 0 -2.808358 0.031742 -2.530126 40 1 0 -5.993345 -1.417630 0.971683 41 1 0 -5.213279 -0.341964 -3.116036 42 1 0 -3.514934 2.294118 2.278047 43 1 0 3.077213 -1.367810 3.210360 44 1 0 -2.648510 4.514071 -1.136240 45 1 0 5.108008 -0.972539 2.277372 46 1 0 3.076940 -0.078999 -1.400282 47 1 0 7.237932 -0.251466 1.289555 48 1 0 5.229511 0.643797 -2.408118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623872 4.273436 6.295121 0.000000 5 N 5.083534 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126955 4.786330 7 N 5.943738 4.734910 6.555643 2.780956 1.350842 8 N 7.164157 4.954519 6.384332 4.786940 2.190603 9 N 9.356668 12.831977 15.783014 9.531728 11.033014 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680469 2.958962 6.389107 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121491 6.391104 2.807659 5.025572 15 C 1.752094 4.146316 7.832277 3.027809 4.299474 16 C 5.225331 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249371 9.971246 4.400669 5.636392 19 C 6.528653 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965248 3.795992 6.095390 4.204368 1.343442 22 C 1.713746 5.999309 10.143449 5.147146 5.862904 23 C 7.489791 3.592197 1.339141 4.993807 5.003027 24 C 3.981608 7.624605 11.129420 5.190158 6.579006 25 C 7.083941 5.361426 6.620438 4.022214 2.088780 26 C 4.709848 8.715526 12.433826 6.560320 7.713679 27 C 4.973598 8.046740 11.068391 4.897748 6.640160 28 C 6.084225 9.988001 13.536794 7.477763 8.723347 29 C 6.292201 9.408164 12.289121 6.065197 7.786633 30 C 6.770533 10.305645 13.477213 7.270506 8.761483 31 C 8.196128 11.695015 14.736590 8.493713 9.994609 32 H 2.772039 2.352296 6.060889 3.302977 4.110726 33 H 3.292275 3.891148 7.444420 2.589354 2.073134 34 H 3.408388 2.301766 6.355288 3.353323 2.059409 35 H 4.377548 4.973271 6.953531 2.516182 5.183565 36 H 4.786382 3.942319 5.459470 3.088769 5.175385 37 H 3.819862 4.631929 7.073285 3.839014 5.939217 38 H 5.213675 4.605513 6.405972 0.977034 2.440562 39 H 6.462997 4.493011 4.499416 2.319490 3.869519 40 H 6.929779 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470592 42 H 5.868736 3.415429 6.113240 4.877755 2.132966 43 H 2.449010 6.808228 11.101780 6.192166 6.687865 44 H 8.019496 6.365049 7.119604 4.617956 3.129902 45 H 4.442810 8.692036 12.671437 7.061761 7.970920 46 H 4.898034 7.424189 10.143890 3.962506 5.976694 47 H 6.786612 10.847470 14.530950 8.518966 9.634327 48 H 7.114955 9.884693 12.409019 6.215304 8.084469 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609534 10.634256 12.619147 0.000000 10 C 3.223551 2.977720 4.496188 10.363225 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387107 1.547112 13 C 4.667686 3.429263 4.403601 11.811608 1.535048 14 C 3.024192 5.381472 7.022433 10.093709 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517532 4.309029 4.669801 12.910735 2.578575 17 C 5.497028 3.725155 4.736831 12.209906 2.547212 18 C 1.376750 5.972375 7.734903 6.866381 4.435157 19 C 6.848783 5.234992 5.222382 14.210224 3.868332 20 C 6.832542 4.752536 5.280440 13.565735 3.843193 21 C 6.033062 2.198800 1.322379 12.217593 3.600858 22 C 2.313937 6.467525 7.934237 7.778901 4.814400 23 C 7.394418 5.396466 5.486751 14.486444 4.333887 24 C 2.451910 6.674427 8.569332 5.396371 5.539184 25 C 6.379871 1.324081 1.352869 11.665254 4.125836 26 C 3.741734 7.859439 9.644506 4.833329 6.831509 27 C 2.825746 6.459705 8.534833 4.836368 5.589062 28 C 4.875513 8.708220 10.559760 3.510786 7.926304 29 C 4.210825 7.463996 9.553118 3.513664 6.879903 30 C 5.069505 8.536795 10.523254 2.592375 7.953558 31 C 6.464841 9.663500 11.654145 1.162900 9.269887 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931743 2.727349 4.165240 9.403437 2.158223 34 H 4.035030 3.302301 3.920739 11.067071 2.193609 35 H 2.790004 5.280796 7.162725 9.304267 2.824952 36 H 4.061025 5.508385 6.979656 11.054960 2.766180 37 H 3.260365 6.386676 7.983230 10.143531 3.501704 38 H 3.771067 1.927693 4.060082 9.676658 1.934087 39 H 5.267569 3.577579 4.978971 11.507545 2.704053 40 H 7.580475 6.066833 5.770924 15.048756 4.731674 41 H 7.575997 5.333838 5.874452 13.979523 4.713006 42 H 6.384542 3.228064 2.150396 12.828788 4.008291 43 H 3.357448 7.326756 8.676282 7.751875 5.834319 44 H 7.085311 2.103133 2.148642 11.821500 4.961085 45 H 4.105509 8.282517 9.911877 5.634794 7.129406 46 H 2.441783 5.708280 7.866300 5.657898 4.799456 47 H 5.843155 9.662292 11.438454 3.490120 8.908819 48 H 4.840440 7.591851 9.740656 3.495447 7.202463 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430591 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904417 2.535390 3.620228 6.122288 5.429756 22 C 3.914606 4.574179 6.191600 4.755696 2.439139 23 C 5.071456 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543376 7.039904 5.328387 3.582640 25 C 5.643583 3.476210 4.234974 6.569862 6.144497 26 C 6.169195 6.689517 8.337946 6.600716 4.730886 27 C 5.212648 5.777984 7.045880 5.373697 4.116127 28 C 7.358904 7.810966 9.438495 7.674806 5.977201 29 C 6.574464 7.043223 8.314341 6.644272 5.501768 30 C 7.539533 7.971574 9.434572 7.699985 6.305959 31 C 8.913910 9.291639 10.732737 9.006056 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621765 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923201 6.399905 5.613216 43 H 4.949479 5.453524 7.193322 5.796520 3.499384 44 H 6.491990 4.459096 5.035333 7.285575 6.982859 45 H 6.358060 6.877020 8.610099 6.906336 4.863031 46 H 4.554667 5.167832 6.194166 4.613993 3.703124 47 H 8.300481 8.719287 10.425323 8.649501 6.876043 48 H 7.036412 7.468418 8.560272 6.974944 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749317 4.310696 6.805445 4.513110 4.996268 22 C 6.654344 7.295805 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262300 9.166514 25 C 4.891067 4.357389 7.234409 5.566050 5.089740 26 C 9.125712 9.157976 2.511752 10.491470 10.523047 27 C 8.103119 7.571865 2.480184 9.406866 8.945050 28 C 10.318576 10.149672 3.780782 11.677297 11.528207 29 C 9.422741 8.738921 3.760231 10.709527 10.101957 30 C 10.458641 9.968725 4.274034 11.783287 11.343954 31 C 11.803157 11.185469 5.703488 13.113489 12.551172 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601887 5.471381 5.750681 34 H 2.892993 4.130120 4.760259 4.172763 5.125796 35 H 4.573130 3.844170 4.086317 5.594149 4.999560 36 H 3.385463 2.992912 5.344236 4.165922 3.840260 37 H 4.555325 4.623509 4.298515 5.515392 5.570461 38 H 4.028242 2.921367 4.919089 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841985 2.166063 8.924247 3.399966 1.084112 42 H 3.673528 4.796427 7.078578 4.364080 5.360503 43 H 7.572299 8.335507 2.219037 8.912430 9.585645 44 H 5.780116 4.911281 7.940748 6.351338 5.550898 45 H 9.253188 9.552983 2.745353 10.620592 10.891499 46 H 7.335043 6.607430 2.664309 8.594656 7.969988 47 H 11.252827 11.181904 4.657736 12.619991 12.558919 48 H 9.759419 8.818156 4.628111 10.992005 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063314 8.846823 0.000000 24 C 7.786017 2.540563 9.801303 0.000000 25 C 2.087619 7.659420 5.630178 7.912487 0.000000 26 C 8.847621 3.033576 11.104910 1.402817 9.047178 27 C 7.918449 3.774905 9.755224 1.402566 7.686488 28 C 9.873887 4.416549 12.207278 2.425100 9.858121 29 C 9.047759 4.958019 10.988543 2.425083 8.621176 30 C 9.970243 5.223012 12.161125 2.803999 9.669420 31 C 11.190921 6.628980 13.430967 4.233473 10.738277 32 H 4.946819 4.215609 4.831422 5.688060 6.037824 33 H 3.207409 3.818870 6.134439 4.615528 3.868703 34 H 2.649754 4.587631 5.116980 6.016640 4.136121 35 H 6.394347 4.860309 5.746446 4.886340 6.514143 36 H 6.149230 5.780916 4.332972 6.391115 6.576132 37 H 7.005728 4.634505 5.942483 5.357874 7.589636 38 H 3.681413 5.662937 5.141184 5.599650 3.149106 39 H 4.699354 7.278290 3.375277 7.419474 4.306505 40 H 5.019332 8.504635 2.161953 9.976477 6.308735 41 H 5.786036 9.433601 2.144037 9.841824 5.563822 42 H 1.081225 6.933369 5.151053 8.175996 3.147224 43 H 7.604789 1.080540 9.817460 2.949981 8.465621 44 H 3.132855 8.480298 6.223481 8.477134 1.081300 45 H 9.022540 2.738776 11.351466 2.164044 9.449625 46 H 7.295147 4.034304 8.845750 2.145321 6.955639 47 H 10.738638 5.079315 13.199936 3.408909 10.783018 48 H 9.356996 5.899337 11.139331 3.408915 8.699857 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135812 8.077100 7.514725 8.391472 33 H 5.711241 4.899742 6.804191 6.136600 6.993264 34 H 7.054652 6.459492 8.268206 7.765151 8.588252 35 H 6.218223 4.678494 7.157651 5.863362 7.011508 36 H 7.681728 6.358339 8.739056 7.596716 8.708124 37 H 6.509750 5.556601 7.608117 6.806779 7.743839 38 H 6.931564 5.233684 7.778660 6.306027 7.511937 39 H 8.809201 7.014399 9.693007 8.088989 9.378340 40 H 11.146726 10.229909 12.381619 11.560006 12.577644 41 H 11.223117 9.490941 12.155840 10.570243 11.864577 42 H 9.169152 8.471499 10.276749 9.657548 10.504958 43 H 2.928296 4.320991 4.264207 5.322743 5.305433 44 H 9.610199 8.099993 10.308273 8.911079 9.992325 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308633 3.266093 0.000000 34 H 9.947893 2.613179 1.780647 0.000000 35 H 8.253534 3.059570 4.236408 4.734749 0.000000 36 H 9.986893 2.501909 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848699 4.879250 1.774771 38 H 8.676357 4.034271 2.581471 3.457317 3.469740 39 H 10.526382 4.294650 4.527794 4.586462 3.524157 40 H 13.934620 4.494937 6.149071 4.652555 6.469011 41 H 13.009056 5.783253 6.605272 6.127335 5.557048 42 H 11.772431 4.907614 3.594990 2.551402 6.828957 43 H 6.640986 5.149686 4.662028 5.370420 5.916745 44 H 10.962720 6.969927 4.761705 5.188189 7.111027 45 H 4.582913 6.844986 5.921243 7.079235 6.683516 46 H 4.601503 5.562983 4.407020 5.949217 3.821453 47 H 2.673087 8.957344 7.696099 9.110810 8.177088 48 H 2.675442 8.042477 6.624620 8.287340 6.081244 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128244 4.679205 2.436521 0.000000 40 H 4.977237 6.168502 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793162 2.503316 4.298256 42 H 6.415365 7.181846 4.510657 5.360608 4.650396 43 H 6.817139 5.595817 6.657952 8.339776 9.342868 44 H 7.260024 8.336292 3.674931 4.696780 7.128558 45 H 7.993387 6.720356 7.462424 9.316086 11.186732 46 H 5.525615 4.944568 4.318944 5.993792 9.470387 47 H 9.725526 8.521647 8.810705 10.751657 13.286372 48 H 7.841961 7.221272 6.389085 8.062061 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598376 0.000000 44 H 5.837697 4.163681 9.288345 0.000000 45 H 11.662566 9.220963 2.269544 10.095504 0.000000 46 H 8.469988 7.912938 4.787385 7.344847 4.295206 47 H 13.207956 11.094198 4.716704 11.239954 2.456075 48 H 10.513074 10.057287 6.343993 8.869042 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380204634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2339 1793. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2405 726. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 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 -0.000000008 -0.000000694 -0.000000467 2 9 0.000000152 -0.000000827 -0.000000256 3 9 0.000000029 0.000000163 -0.000000167 4 8 0.000000031 0.000000437 0.000000159 5 7 -0.000000138 -0.000000362 0.000000652 6 7 0.000000069 0.000000152 -0.000000205 7 7 0.000000020 0.000000322 0.000001341 8 7 0.000000069 -0.000000180 0.000001715 9 7 -0.000000133 0.000001036 0.000000165 10 6 0.000000063 -0.000000005 -0.000000017 11 6 0.000000108 -0.000000149 -0.000000534 12 6 0.000000019 -0.000000493 0.000000357 13 6 0.000000027 0.000000008 -0.000000003 14 6 0.000000074 0.000000311 -0.000000896 15 6 0.000000281 -0.000000449 -0.000000644 16 6 0.000000037 -0.000000399 -0.000000081 17 6 -0.000000133 0.000000484 -0.000000096 18 6 -0.000000011 -0.000000205 -0.000000580 19 6 -0.000000047 -0.000000344 -0.000000325 20 6 -0.000000074 0.000000518 0.000000032 21 6 -0.000000201 -0.000000803 0.000001108 22 6 0.000000193 -0.000000913 -0.000000632 23 6 0.000000075 0.000000129 -0.000000109 24 6 -0.000000030 0.000000025 -0.000000328 25 6 -0.000000426 -0.000000386 0.000001157 26 6 0.000000017 -0.000000208 -0.000000374 27 6 -0.000000009 0.000000491 -0.000000067 28 6 0.000000036 0.000000059 -0.000000255 29 6 -0.000000104 0.000000753 0.000000032 30 6 -0.000000084 0.000000540 -0.000000059 31 6 -0.000000026 0.000000822 0.000000050 32 1 0.000000076 -0.000000463 -0.000000628 33 1 -0.000000032 -0.000000464 0.000000427 34 1 0.000000002 -0.000000839 0.000000276 35 1 0.000000051 0.000000612 -0.000000735 36 1 0.000000081 0.000000403 -0.000000913 37 1 0.000000157 0.000000202 -0.000001240 38 1 -0.000000097 0.000000415 0.000000536 39 1 -0.000000089 0.000000772 0.000000146 40 1 0.000000115 -0.000000662 -0.000000298 41 1 -0.000000058 0.000000881 0.000000080 42 1 -0.000000086 -0.000001024 0.000001021 43 1 0.000000184 -0.000001060 -0.000000515 44 1 -0.000000275 0.000000303 0.000001792 45 1 0.000000127 -0.000000611 -0.000000446 46 1 0.000000006 0.000000680 -0.000000061 47 1 0.000000064 -0.000000130 -0.000000251 48 1 -0.000000103 0.000001152 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001792 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000049 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 3.32D-11 DEPred=-7.69D-12 R=-4.32D+00 Trust test=-4.32D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-5.01951824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 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-3.13571 D102 0.01445 0.00000 0.00000 0.00000 0.00000 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.469849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735706 2.573465 2 9 0 -3.567712 -1.080799 1.756224 3 9 0 -7.015166 -1.102658 -1.407328 4 8 0 -0.869541 0.254833 -1.276631 5 7 0 -2.101413 2.039943 0.701050 6 7 0 1.542116 -1.029967 0.243579 7 7 0 -1.792105 2.733223 -0.416298 8 7 0 -3.458183 3.759796 0.705529 9 7 0 8.625535 0.996975 -1.659492 10 6 0 -1.554068 -0.222829 -0.148142 11 6 0 -0.890935 -1.577608 0.259578 12 6 0 -1.412764 0.801643 1.002528 13 6 0 -3.035296 -0.462275 -0.472183 14 6 0 -0.803685 -2.531197 -0.935090 15 6 0 0.471256 -1.400487 0.875066 16 6 0 -3.968249 -0.876544 0.479098 17 6 0 -3.517115 -0.278017 -1.770391 18 6 0 2.642940 -0.980766 1.068930 19 6 0 -5.306171 -1.098201 0.197462 20 6 0 -4.851313 -0.488166 -2.104646 21 6 0 -3.097132 2.664163 1.351994 22 6 0 2.394492 -1.330951 2.373641 23 6 0 -5.726275 -0.895032 -1.109082 24 6 0 3.935803 -0.567073 0.504066 25 6 0 -2.635848 3.752548 -0.368700 26 6 0 5.120710 -0.612733 1.253601 27 6 0 3.993191 -0.111747 -0.821294 28 6 0 6.326437 -0.211349 0.702651 29 6 0 5.194614 0.291312 -1.382623 30 6 0 6.371500 0.245304 -0.622803 31 6 0 7.614125 0.659713 -1.195121 32 1 0 -1.539169 -2.019389 1.023190 33 1 0 -0.350884 1.020551 1.141928 34 1 0 -1.825747 0.413263 1.933563 35 1 0 -0.142109 -2.116931 -1.697045 36 1 0 -1.792072 -2.691360 -1.373483 37 1 0 -0.407292 -3.498350 -0.614837 38 1 0 -1.043315 1.214368 -1.337380 39 1 0 -2.808361 0.031737 -2.530127 40 1 0 -5.993342 -1.417632 0.971688 41 1 0 -5.213283 -0.341971 -3.116034 42 1 0 -3.514933 2.294125 2.278040 43 1 0 3.077213 -1.367802 3.210362 44 1 0 -2.648509 4.514067 -1.136254 45 1 0 5.108016 -0.972592 2.277356 46 1 0 3.076932 -0.078948 -1.400265 47 1 0 7.237941 -0.251517 1.289540 48 1 0 5.229503 0.643848 -2.408100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623871 4.273435 6.295123 0.000000 5 N 5.083529 3.605892 6.202110 2.935192 0.000000 6 N 2.562773 5.329261 8.715380 3.126953 4.786327 7 N 5.943733 4.734912 6.555645 2.780956 1.350842 8 N 7.164152 4.954524 6.384336 4.786940 2.190602 9 N 9.356668 12.831973 15.783016 9.531727 11.033012 10 C 3.868396 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680465 2.958960 6.389106 2.405964 1.448624 13 C 5.015974 2.373148 4.138110 2.419065 2.917140 14 C 3.915308 4.121489 6.391105 2.807659 5.025572 15 C 1.752095 4.146312 7.832276 3.027808 4.299472 16 C 5.225327 1.353957 3.590743 3.736923 3.469904 17 C 6.255216 3.617185 3.612230 2.745429 3.672216 18 C 2.539673 6.249367 9.971245 4.400669 5.636391 19 C 6.528649 2.335011 2.344363 4.866964 4.513538 20 C 7.397161 4.111588 2.355019 4.134267 4.671746 21 C 5.965243 3.795996 6.095391 4.204368 1.343442 22 C 1.713746 5.999306 10.143447 5.147146 5.862905 23 C 7.489789 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624602 11.129420 5.190158 6.579005 25 C 7.083936 5.361428 6.620438 4.022212 2.088780 26 C 4.709848 8.715526 12.433827 6.560324 7.713693 27 C 4.973597 8.046733 11.068390 4.897741 6.640142 28 C 6.084224 9.988001 13.536796 7.477766 8.723358 29 C 6.292200 9.408157 12.289121 6.065191 7.786618 30 C 6.770532 10.305642 13.477214 7.270506 8.761482 31 C 8.196128 11.695012 14.736592 8.493713 9.994607 32 H 2.772039 2.352292 6.060888 3.302977 4.110726 33 H 3.292269 3.891146 7.444420 2.589355 2.073134 34 H 3.408384 2.301763 6.355285 3.353323 2.059409 35 H 4.377550 4.973268 6.953532 2.516182 5.183564 36 H 4.786383 3.942318 5.459472 3.088769 5.175385 37 H 3.819864 4.631926 7.073286 3.839013 5.939216 38 H 5.213671 4.605514 6.405975 0.977035 2.440561 39 H 6.462998 4.493011 4.499415 2.319493 3.869518 40 H 6.929774 2.571504 2.608266 5.839985 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470591 42 H 5.868732 3.415434 6.113240 4.877756 2.132966 43 H 2.449011 6.808224 11.101778 6.192166 6.687865 44 H 8.019491 6.365052 7.119605 4.617955 3.129902 45 H 4.442809 8.692039 12.671438 7.061769 7.970945 46 H 4.898033 7.424178 10.143888 3.962492 5.976661 47 H 6.786612 10.847471 14.530953 8.518972 9.634347 48 H 7.114954 9.884684 12.409019 6.215295 8.084443 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939612 2.255696 0.000000 9 N 7.609533 10.634252 12.619142 0.000000 10 C 3.223549 2.977719 4.496188 10.363224 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558387 2.426513 3.608685 10.387106 1.547111 13 C 4.667685 3.429264 4.403603 11.811608 1.535048 14 C 3.024192 5.381472 7.022434 10.093709 2.551651 15 C 1.297229 4.886510 6.488278 8.869277 2.556515 16 C 5.517530 4.309031 4.669805 12.910734 2.578574 17 C 5.497029 3.725156 4.736832 12.209909 2.547213 18 C 1.376749 5.972374 7.734901 6.866381 4.435156 19 C 6.848782 5.234994 5.222387 14.210224 3.868332 20 C 6.832543 4.752537 5.280442 13.565738 3.843193 21 C 6.033059 2.198800 1.322379 12.217589 3.600859 22 C 2.313937 6.467524 7.934236 7.778900 4.814401 23 C 7.394417 5.396469 5.486754 14.486445 4.333887 24 C 2.451909 6.674425 8.569329 5.396371 5.539184 25 C 6.379868 1.324081 1.352869 11.665251 4.125835 26 C 3.741733 7.859453 9.644521 4.833329 6.831513 27 C 2.825747 6.459684 8.534811 4.836368 5.589056 28 C 4.875512 8.708231 10.559773 3.510786 7.926307 29 C 4.210826 7.463978 9.553097 3.513664 6.879898 30 C 5.069505 8.536793 10.523249 2.592375 7.953557 31 C 6.464841 9.663497 11.654140 1.162900 9.269887 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931740 2.727349 4.165239 9.403436 2.158223 34 H 4.035029 3.302301 3.920739 11.067071 2.193609 35 H 2.790005 5.280795 7.162725 9.304268 2.824952 36 H 4.061026 5.508385 6.979658 11.054961 2.766180 37 H 3.260366 6.386675 7.983231 10.143531 3.501704 38 H 3.771064 1.927692 4.060082 9.676656 1.934087 39 H 5.267571 3.577579 4.978971 11.507549 2.704054 40 H 7.580472 6.066835 5.770930 15.048755 4.731673 41 H 7.575998 5.333839 5.874453 13.979527 4.713006 42 H 6.384540 3.228064 2.150396 12.828784 4.008293 43 H 3.357448 7.326754 8.676281 7.751873 5.834319 44 H 7.085307 2.103133 2.148642 11.821497 4.961084 45 H 4.105506 8.282542 9.911906 5.634794 7.129414 46 H 2.441786 5.708241 7.866260 5.657898 4.799445 47 H 5.843153 9.662313 11.438477 3.490120 8.908825 48 H 4.840442 7.591821 9.740621 3.495447 7.202455 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395334 3.840868 4.487819 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674172 4.430591 5.906456 4.277752 2.220351 19 C 4.441621 4.406377 2.451469 4.858860 5.824876 20 C 4.739308 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190298 6.526999 24 C 4.937444 5.543376 7.039904 5.328386 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169193 6.689528 8.337949 6.600707 4.730884 27 C 5.212649 5.777972 7.045876 5.373705 4.116128 28 C 7.358902 7.810975 9.438498 7.674799 5.977200 29 C 6.574465 7.043212 8.314338 6.644279 5.501769 30 C 7.539533 7.971573 9.434572 7.699985 6.305959 31 C 8.913910 9.291638 10.732737 9.006056 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745171 39 H 3.748196 3.875577 2.128540 3.623741 4.939888 40 H 5.154343 5.089973 3.427464 5.639891 6.465343 41 H 5.621765 5.719645 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613216 43 H 4.949479 5.453524 7.193321 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982856 45 H 6.358056 6.877039 8.610104 6.906321 4.863029 46 H 4.554671 5.167807 6.194158 4.614011 3.703126 47 H 8.300479 8.719302 10.425328 8.649490 6.876041 48 H 7.036414 7.468400 8.560267 6.974957 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749320 4.310696 6.805444 4.513112 4.996267 22 C 6.654342 7.295806 1.373546 8.005632 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797608 1.470274 9.262298 9.166515 25 C 4.891068 4.357387 7.234407 5.566051 5.089739 26 C 9.125713 9.157980 2.511751 10.491470 10.523050 27 C 8.103114 7.571864 2.480184 9.406863 8.945050 28 C 10.318577 10.149676 3.780782 11.677298 11.528211 29 C 9.422737 8.738921 3.760230 10.709524 10.101958 30 C 10.458639 9.968728 4.274034 11.783286 11.343957 31 C 11.803156 11.185472 5.703488 13.113489 12.551175 32 H 2.739081 3.840409 4.309392 3.964936 4.806069 33 H 4.138073 4.493651 3.601886 5.471380 5.750681 34 H 2.892990 4.130118 4.760260 4.172759 5.125793 35 H 4.573130 3.844172 4.086317 5.594149 4.999562 36 H 3.385463 2.992915 5.344235 4.165923 3.840263 37 H 4.555324 4.623510 4.298513 5.515392 5.570463 38 H 4.028243 2.921370 4.919087 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673531 4.796427 7.078577 4.364082 5.360503 43 H 7.572297 8.335508 2.219036 8.912428 9.585645 44 H 5.780118 4.911280 7.940747 6.351340 5.550897 45 H 9.253191 9.552988 2.745352 10.620594 10.891503 46 H 7.335035 6.607426 2.664310 8.594650 7.969986 47 H 11.252829 11.181910 4.657736 12.619994 12.558923 48 H 9.759413 8.818154 4.628111 10.992002 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786016 2.540562 9.801303 0.000000 25 C 2.087619 7.659420 5.630177 7.912486 0.000000 26 C 8.847636 3.033577 11.104911 1.402816 9.047195 27 C 7.918430 3.774904 9.755223 1.402566 7.686467 28 C 9.873899 4.416549 12.207280 2.425100 9.858136 29 C 9.047741 4.958017 10.988542 2.425083 8.621156 30 C 9.970240 5.223011 12.161126 2.803999 9.669418 31 C 11.190918 6.628979 13.430968 4.233473 10.738275 32 H 4.946819 4.215609 4.831420 5.688059 6.037824 33 H 3.207408 3.818870 6.134438 4.615528 3.868704 34 H 2.649754 4.587632 5.116976 6.016641 4.136121 35 H 6.394347 4.860309 5.746447 4.886339 6.514140 36 H 6.149231 5.780915 4.332973 6.391114 6.576131 37 H 7.005728 4.634503 5.942484 5.357873 7.589635 38 H 3.681413 5.662936 5.141187 5.599649 3.149104 39 H 4.699353 7.278293 3.375277 7.419477 4.306502 40 H 5.019334 8.504632 2.161953 9.976474 6.308737 41 H 5.786035 9.433602 2.144037 9.841827 5.563820 42 H 1.081225 6.933370 5.151054 8.175995 3.147224 43 H 7.604789 1.080540 9.817459 2.949980 8.465621 44 H 3.132855 8.480298 6.223482 8.477133 1.081300 45 H 9.022568 2.738777 11.351468 2.164044 9.449655 46 H 7.295112 4.034303 8.845746 2.145321 6.955598 47 H 10.738660 5.079315 13.199939 3.408909 10.783042 48 H 9.356967 5.899335 11.139330 3.408914 8.699822 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711254 4.899727 6.804202 6.136587 6.993263 34 H 7.054664 6.459482 8.268216 7.765142 8.588252 35 H 6.218214 4.678505 7.157645 5.863370 7.011508 36 H 7.681720 6.358348 8.739050 7.596724 8.708124 37 H 6.509736 5.556613 7.608105 6.806790 7.743838 38 H 6.931571 5.233671 7.778666 6.306016 7.511936 39 H 8.809206 7.014400 9.693012 8.088990 9.378344 40 H 11.146726 10.229905 12.381618 11.560002 12.577642 41 H 11.223120 9.490942 12.155845 10.570245 11.864581 42 H 9.169167 8.471482 10.276761 9.657532 10.504956 43 H 2.928297 4.320988 4.264206 5.322740 5.305431 44 H 9.610216 8.099971 10.308288 8.911057 9.992323 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308632 3.266091 0.000000 34 H 9.947893 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236408 4.734748 0.000000 36 H 9.986894 2.501909 4.709841 4.536119 1.776806 37 H 9.053692 2.480242 4.848698 4.879249 1.774771 38 H 8.676355 4.034271 2.581471 3.457316 3.469739 39 H 10.526386 4.294651 4.527796 4.586461 3.524160 40 H 13.934618 4.494934 6.149069 4.652551 6.469010 41 H 13.009061 5.783253 6.605272 6.127332 5.557051 42 H 11.772428 4.907616 3.594989 2.551402 6.828958 43 H 6.640984 5.149686 4.662027 5.370421 5.916745 44 H 10.962717 6.969926 4.761706 5.188189 7.111024 45 H 4.582913 6.844982 5.921266 7.079255 6.683501 46 H 4.601502 5.562987 4.406990 5.949197 3.821475 47 H 2.673087 8.957341 7.696116 9.110825 8.177077 48 H 2.675442 8.042480 6.624599 8.287325 6.081259 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128247 4.679207 2.436524 0.000000 40 H 4.977237 6.168501 6.063167 4.950504 0.000000 41 H 4.501199 6.270268 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510657 5.360607 4.650399 43 H 6.817139 5.595816 6.657951 8.339778 9.342864 44 H 7.260024 8.336291 3.674930 4.696777 7.128561 45 H 7.993372 6.720331 7.462437 9.316093 11.186732 46 H 5.525632 4.944595 4.318918 5.993789 9.470381 47 H 9.725516 8.521629 8.810716 10.751663 13.286373 48 H 7.841974 7.221291 6.389067 8.062061 11.900627 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478928 7.598376 0.000000 44 H 5.837696 4.163681 9.288345 0.000000 45 H 11.662570 9.220991 2.269549 10.095535 0.000000 46 H 8.469988 7.912906 4.787382 7.344805 4.295206 47 H 13.207961 11.094219 4.716705 11.239980 2.456076 48 H 10.513076 10.057259 6.343989 8.869005 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382912371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3157. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2366 1750. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000359 -0.000001135 -0.000000815 2 9 0.000000043 -0.000000828 -0.000000304 3 9 -0.000000008 0.000000161 -0.000000172 4 8 -0.000000140 0.000000400 0.000000164 5 7 0.000000027 -0.000000390 0.000001019 6 7 0.000000011 -0.000000171 -0.000000587 7 7 -0.000000361 -0.000000199 0.000000881 8 7 -0.000000396 -0.000000689 0.000001298 9 7 -0.000000098 0.000001037 0.000000160 10 6 -0.000000047 -0.000000051 0.000000007 11 6 0.000000064 -0.000000123 -0.000000498 12 6 -0.000000046 -0.000000417 0.000000403 13 6 -0.000000020 0.000000025 -0.000000072 14 6 0.000000102 0.000000287 -0.000000839 15 6 -0.000000171 -0.000000179 -0.000000331 16 6 0.000000077 -0.000000367 -0.000000215 17 6 0.000000034 0.000000458 0.000000144 18 6 0.000000206 -0.000000348 -0.000000158 19 6 0.000000164 -0.000000339 -0.000000130 20 6 -0.000000003 0.000000539 -0.000000038 21 6 -0.000000031 -0.000000493 0.000001098 22 6 0.000000049 -0.000000604 -0.000000398 23 6 -0.000000060 0.000000102 -0.000000131 24 6 0.000000092 -0.000000014 -0.000000240 25 6 0.000000004 0.000000396 0.000001841 26 6 0.000000162 -0.000000199 -0.000000303 27 6 0.000000000 0.000000522 -0.000000204 28 6 0.000000021 0.000000068 -0.000000251 29 6 0.000000040 0.000000782 -0.000000025 30 6 0.000000002 0.000000540 -0.000000035 31 6 -0.000000141 0.000000805 0.000000079 32 1 0.000000181 -0.000000450 -0.000000706 33 1 -0.000000021 -0.000000422 0.000000412 34 1 0.000000059 -0.000000771 0.000000197 35 1 0.000000068 0.000000622 -0.000000760 36 1 0.000000098 0.000000418 -0.000000898 37 1 0.000000156 0.000000192 -0.000001242 38 1 -0.000000122 0.000000458 0.000000493 39 1 -0.000000061 0.000000805 0.000000107 40 1 0.000000077 -0.000000663 -0.000000329 41 1 -0.000000095 0.000000884 0.000000034 42 1 -0.000000015 -0.000001020 0.000000945 43 1 0.000000121 -0.000001006 -0.000000604 44 1 -0.000000255 0.000000256 0.000001768 45 1 0.000000091 -0.000000554 -0.000000479 46 1 -0.000000109 0.000000643 -0.000000121 47 1 0.000000004 -0.000000095 -0.000000279 48 1 -0.000000111 0.000001126 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001841 RMS 0.000000501 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 0.000000056 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 2.55D-11 DEPred=-8.47D-12 R=-3.01D+00 Trust test=-3.01D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-6.41277881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00645 0.00000 0.00000 0.00001 0.00001 0.00646 D2 3.12352 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00001 -0.00001 -0.00456 D4 3.13224 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 -0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00073 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99325 0.00000 0.00000 0.00000 0.00000 -0.99325 D11 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0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.509121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735723 2.573458 2 9 0 -3.567715 -1.080801 1.756221 3 9 0 -7.015166 -1.102649 -1.407334 4 8 0 -0.869542 0.254838 -1.276629 5 7 0 -2.101412 2.039941 0.701060 6 7 0 1.542116 -1.029970 0.243575 7 7 0 -1.792107 2.733225 -0.416285 8 7 0 -3.458186 3.759791 0.705545 9 7 0 8.625536 0.996972 -1.659495 10 6 0 -1.554068 -0.222828 -0.148141 11 6 0 -0.890935 -1.577609 0.259573 12 6 0 -1.412763 0.801640 1.002533 13 6 0 -3.035296 -0.462272 -0.472183 14 6 0 -0.803687 -2.531194 -0.935099 15 6 0 0.471256 -1.400492 0.875062 16 6 0 -3.968251 -0.876543 0.479095 17 6 0 -3.517114 -0.278010 -1.770391 18 6 0 2.642941 -0.980770 1.068927 19 6 0 -5.306172 -1.098198 0.197458 20 6 0 -4.851311 -0.488157 -2.104648 21 6 0 -3.097133 2.664157 1.352007 22 6 0 2.394492 -1.330959 2.373637 23 6 0 -5.726275 -0.895025 -1.109086 24 6 0 3.935803 -0.567074 0.504064 25 6 0 -2.635849 3.752551 -0.368681 26 6 0 5.120702 -0.612686 1.253616 27 6 0 3.993199 -0.111794 -0.821311 28 6 0 6.326430 -0.211304 0.702665 29 6 0 5.194623 0.291264 -1.382641 30 6 0 6.371500 0.245302 -0.622806 31 6 0 7.614125 0.659711 -1.195124 32 1 0 -1.539169 -2.019393 1.023183 33 1 0 -0.350882 1.020548 1.141931 34 1 0 -1.825743 0.413257 1.933567 35 1 0 -0.142109 -2.116925 -1.697053 36 1 0 -1.792073 -2.691354 -1.373493 37 1 0 -0.407294 -3.498348 -0.614850 38 1 0 -1.043317 1.214373 -1.337375 39 1 0 -2.808359 0.031746 -2.530125 40 1 0 -5.993345 -1.417630 0.971682 41 1 0 -5.213280 -0.341958 -3.116036 42 1 0 -3.514933 2.294113 2.278051 43 1 0 3.077212 -1.367816 3.210358 44 1 0 -2.648510 4.514073 -1.136232 45 1 0 5.108002 -0.972504 2.277384 46 1 0 3.076946 -0.079031 -1.400294 47 1 0 7.237926 -0.251433 1.289566 48 1 0 5.229517 0.643763 -2.408130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623873 4.273436 6.295121 0.000000 5 N 5.083534 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126956 4.786329 7 N 5.943739 4.734910 6.555643 2.780957 1.350842 8 N 7.164157 4.954518 6.384331 4.786940 2.190603 9 N 9.356669 12.831977 15.783014 9.531729 11.033015 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840160 12 C 3.680469 2.958961 6.389108 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121492 6.391105 2.807659 5.025572 15 C 1.752094 4.146316 7.832277 3.027809 4.299474 16 C 5.225330 1.353957 3.590743 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249370 9.971246 4.400670 5.636391 19 C 6.528652 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134264 4.671747 21 C 5.965247 3.795991 6.095389 4.204367 1.343442 22 C 1.713746 5.999308 10.143448 5.147146 5.862903 23 C 7.489791 3.592197 1.339141 4.993807 5.003028 24 C 3.981609 7.624605 11.129420 5.190159 6.579004 25 C 7.083941 5.361425 6.620437 4.022214 2.088780 26 C 4.709849 8.715523 12.433825 6.560317 7.713669 27 C 4.973598 8.046743 11.068392 4.897753 6.640170 28 C 6.084225 9.987998 13.536793 7.477760 8.723338 29 C 6.292201 9.408166 12.289123 6.065201 7.786643 30 C 6.770533 10.305645 13.477213 7.270507 8.761483 31 C 8.196129 11.695015 14.736590 8.493714 9.994609 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292276 3.891148 7.444420 2.589354 2.073134 34 H 3.408387 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973271 6.953531 2.516182 5.183565 36 H 4.786382 3.942321 5.459471 3.088769 5.175385 37 H 3.819862 4.631929 7.073285 3.839014 5.939217 38 H 5.213675 4.605513 6.405971 0.977034 2.440562 39 H 6.462997 4.493011 4.499416 2.319490 3.869519 40 H 6.929778 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868735 3.415427 6.113239 4.877754 2.132966 43 H 2.449010 6.808227 11.101779 6.192167 6.687865 44 H 8.019496 6.365048 7.119603 4.617957 3.129902 45 H 4.442810 8.692031 12.671436 7.061757 7.970901 46 H 4.898034 7.424194 10.143893 3.962515 5.976715 47 H 6.786613 10.847465 14.530949 8.518962 9.634312 48 H 7.114955 9.884697 12.409021 6.215310 8.084485 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609533 10.634257 12.619149 0.000000 10 C 3.223551 2.977720 4.496188 10.363225 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558388 2.426513 3.608686 10.387107 1.547112 13 C 4.667686 3.429263 4.403600 11.811608 1.535048 14 C 3.024192 5.381472 7.022433 10.093708 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517532 4.309029 4.669800 12.910735 2.578575 17 C 5.497028 3.725156 4.736831 12.209907 2.547212 18 C 1.376750 5.972375 7.734902 6.866381 4.435156 19 C 6.848783 5.234992 5.222381 14.210225 3.868332 20 C 6.832542 4.752536 5.280440 13.565735 3.843193 21 C 6.033061 2.198800 1.322379 12.217594 3.600858 22 C 2.313937 6.467524 7.934237 7.778902 4.814400 23 C 7.394418 5.396467 5.486750 14.486444 4.333887 24 C 2.451910 6.674426 8.569331 5.396371 5.539184 25 C 6.379871 1.324081 1.352869 11.665256 4.125836 26 C 3.741735 7.859429 9.644494 4.833329 6.831506 27 C 2.825745 6.459717 8.534846 4.836368 5.589066 28 C 4.875513 8.708211 10.559749 3.510786 7.926301 29 C 4.210824 7.464007 9.553131 3.513664 6.879906 30 C 5.069505 8.536796 10.523254 2.592375 7.953558 31 C 6.464841 9.663501 11.654146 1.162900 9.269887 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931742 2.727349 4.165240 9.403437 2.158223 34 H 4.035029 3.302301 3.920739 11.067071 2.193609 35 H 2.790004 5.280797 7.162725 9.304266 2.824952 36 H 4.061025 5.508385 6.979656 11.054959 2.766180 37 H 3.260366 6.386676 7.983230 10.143530 3.501704 38 H 3.771067 1.927693 4.060082 9.676659 1.934087 39 H 5.267570 3.577579 4.978971 11.507545 2.704053 40 H 7.580475 6.066833 5.770923 15.048756 4.731674 41 H 7.575997 5.333838 5.874452 13.979523 4.713006 42 H 6.384541 3.228064 2.150396 12.828788 4.008291 43 H 3.357448 7.326756 8.676282 7.751876 5.834319 44 H 7.085311 2.103133 2.148642 11.821502 4.961085 45 H 4.105511 8.282498 9.911855 5.634793 7.129401 46 H 2.441781 5.708304 7.866325 5.657898 4.799464 47 H 5.843156 9.662278 11.438436 3.490120 8.908815 48 H 4.840439 7.591870 9.740677 3.495447 7.202469 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078118 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430590 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429755 22 C 3.914606 4.574178 6.191600 4.755696 2.439139 23 C 5.071456 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543375 7.039905 5.328388 3.582640 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169196 6.689509 8.337944 6.600722 4.730887 27 C 5.212647 5.777992 7.045882 5.373691 4.116127 28 C 7.358904 7.810959 9.438493 7.674811 5.977202 29 C 6.574463 7.043230 8.314343 6.644266 5.501768 30 C 7.539533 7.971574 9.434572 7.699984 6.305959 31 C 8.913910 9.291638 10.732737 9.006055 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235993 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745174 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154345 5.089975 3.427464 5.639893 6.465346 41 H 5.621764 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923200 6.399904 5.613215 43 H 4.949479 5.453523 7.193321 5.796520 3.499384 44 H 6.491990 4.459096 5.035332 7.285575 6.982859 45 H 6.358063 6.877006 8.610096 6.906347 4.863033 46 H 4.554665 5.167847 6.194172 4.613981 3.703123 47 H 8.300483 8.719276 10.425320 8.649508 6.876043 48 H 7.036410 7.468429 8.560277 6.974935 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749316 4.310695 6.805444 4.513109 4.996267 22 C 6.654343 7.295805 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262300 9.166514 25 C 4.891066 4.357389 7.234408 5.566049 5.089740 26 C 9.125709 9.157975 2.511752 10.491468 10.523046 27 C 8.103121 7.571868 2.480185 9.406869 8.945052 28 C 10.318574 10.149670 3.780783 11.677296 11.528207 29 C 9.422743 8.738923 3.760231 10.709529 10.101959 30 C 10.458641 9.968726 4.274034 11.783287 11.343955 31 C 11.803157 11.185470 5.703488 13.113489 12.551173 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601885 5.471381 5.750681 34 H 2.892993 4.130120 4.760258 4.172763 5.125796 35 H 4.573131 3.844171 4.086318 5.594150 4.999560 36 H 3.385465 2.992912 5.344236 4.165923 3.840261 37 H 4.555325 4.623509 4.298515 5.515393 5.570461 38 H 4.028242 2.921367 4.919089 5.086809 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673527 4.796426 7.078577 4.364079 5.360502 43 H 7.572298 8.335507 2.219037 8.912429 9.585645 44 H 5.780115 4.911282 7.940748 6.351337 5.550898 45 H 9.253184 9.552980 2.745353 10.620589 10.891498 46 H 7.335048 6.607435 2.664309 8.594660 7.969991 47 H 11.252823 11.181902 4.657736 12.619988 12.558917 48 H 9.759423 8.818159 4.628111 10.992009 10.148716 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063313 8.846822 0.000000 24 C 7.786016 2.540563 9.801304 0.000000 25 C 2.087618 7.659420 5.630177 7.912487 0.000000 26 C 8.847610 3.033576 11.104908 1.402817 9.047167 27 C 7.918460 3.774906 9.755226 1.402567 7.686502 28 C 9.873877 4.416549 12.207277 2.425100 9.858111 29 C 9.047769 4.958020 10.988545 2.425083 8.621189 30 C 9.970243 5.223013 12.161125 2.803999 9.669421 31 C 11.190921 6.628981 13.430967 4.233473 10.738278 32 H 4.946818 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818870 6.134439 4.615527 3.868703 34 H 2.649754 4.587629 5.116980 6.016639 4.136121 35 H 6.394347 4.860309 5.746447 4.886340 6.514143 36 H 6.149229 5.780916 4.332972 6.391115 6.576132 37 H 7.005727 4.634505 5.942484 5.357875 7.589636 38 H 3.681413 5.662937 5.141184 5.599651 3.149106 39 H 4.699354 7.278291 3.375277 7.419475 4.306505 40 H 5.019330 8.504634 2.161953 9.976477 6.308734 41 H 5.786036 9.433601 2.144037 9.841825 5.563822 42 H 1.081225 6.933368 5.151052 8.175994 3.147224 43 H 7.604789 1.080540 9.817460 2.949982 8.465622 44 H 3.132855 8.480298 6.223481 8.477134 1.081300 45 H 9.022520 2.738775 11.351464 2.164044 9.449604 46 H 7.295168 4.034305 8.845753 2.145321 6.955664 47 H 10.738622 5.079315 13.199934 3.408909 10.783001 48 H 9.357014 5.899338 11.139334 3.408915 8.699879 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810713 6.135811 8.077101 7.514724 8.391472 33 H 5.711231 4.899751 6.804183 6.136607 6.993263 34 H 7.054644 6.459498 8.268199 7.765157 8.588251 35 H 6.218228 4.678488 7.157656 5.863356 7.011507 36 H 7.681733 6.358334 8.739060 7.596711 8.708123 37 H 6.509758 5.556592 7.608124 6.806771 7.743838 38 H 6.931559 5.233692 7.778655 6.306035 7.511938 39 H 8.809200 7.014402 9.693006 8.088991 9.378341 40 H 11.146724 10.229911 12.381617 11.560008 12.577644 41 H 11.223116 9.490943 12.155840 10.570245 11.864578 42 H 9.169141 8.471510 10.276739 9.657558 10.504958 43 H 2.928295 4.320992 4.264207 5.322745 5.305434 44 H 9.610187 8.100008 10.308262 8.911092 9.992327 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308632 3.266093 0.000000 34 H 9.947892 2.613180 1.780647 0.000000 35 H 8.253533 3.059570 4.236408 4.734749 0.000000 36 H 9.986892 2.501909 4.709841 4.536120 1.776806 37 H 9.053692 2.480242 4.848699 4.879250 1.774771 38 H 8.676358 4.034271 2.581471 3.457317 3.469740 39 H 10.526383 4.294649 4.527794 4.586462 3.524158 40 H 13.934620 4.494936 6.149071 4.652555 6.469012 41 H 13.009057 5.783252 6.605272 6.127336 5.557049 42 H 11.772431 4.907614 3.594990 2.551402 6.828957 43 H 6.640987 5.149686 4.662028 5.370418 5.916745 44 H 10.962721 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844989 5.921227 7.079221 6.683526 46 H 4.601503 5.562981 4.407038 5.949230 3.821439 47 H 2.673087 8.957346 7.696086 9.110799 8.177095 48 H 2.675442 8.042476 6.624633 8.287350 6.081233 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128244 4.679204 2.436521 0.000000 40 H 4.977238 6.168503 6.063165 4.950504 0.000000 41 H 4.501196 6.270265 4.793162 2.503316 4.298256 42 H 6.415364 7.181845 4.510657 5.360607 4.650394 43 H 6.817139 5.595817 6.657953 8.339777 9.342867 44 H 7.260024 8.336292 3.674931 4.696780 7.128557 45 H 7.993397 6.720372 7.462415 9.316085 11.186728 46 H 5.525604 4.944551 4.318961 5.993797 9.470390 47 H 9.725533 8.521658 8.810698 10.751655 13.286369 48 H 7.841952 7.221259 6.389097 8.062065 11.900635 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598375 0.000000 44 H 5.837697 4.163681 9.288346 0.000000 45 H 11.662565 9.220943 2.269541 10.095483 0.000000 46 H 8.469991 7.912957 4.787387 7.344874 4.295206 47 H 13.207955 11.094182 4.716703 11.239936 2.456075 48 H 10.513077 10.057303 6.343995 8.869066 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380113061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3501 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2506 996. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000008 -0.000000654 -0.000000473 2 9 0.000000155 -0.000000830 -0.000000219 3 9 -0.000000012 0.000000159 -0.000000180 4 8 0.000000037 0.000000431 0.000000157 5 7 -0.000000277 -0.000000308 0.000000714 6 7 0.000000044 0.000000152 -0.000000265 7 7 0.000000095 0.000000293 0.000001284 8 7 0.000000096 -0.000000269 0.000001763 9 7 -0.000000125 0.000001037 0.000000160 10 6 0.000000016 -0.000000019 -0.000000014 11 6 0.000000114 -0.000000166 -0.000000556 12 6 0.000000028 -0.000000493 0.000000334 13 6 -0.000000020 -0.000000011 -0.000000013 14 6 0.000000061 0.000000319 -0.000000898 15 6 0.000000308 -0.000000460 -0.000000591 16 6 0.000000087 -0.000000371 -0.000000186 17 6 -0.000000078 0.000000486 -0.000000021 18 6 0.000000007 -0.000000178 -0.000000524 19 6 -0.000000058 -0.000000348 -0.000000305 20 6 -0.000000062 0.000000526 0.000000001 21 6 -0.000000176 -0.000000796 0.000001113 22 6 0.000000147 -0.000000953 -0.000000627 23 6 0.000000095 0.000000123 -0.000000072 24 6 0.000000008 0.000000029 -0.000000340 25 6 -0.000000442 -0.000000363 0.000001155 26 6 0.000000015 -0.000000205 -0.000000365 27 6 -0.000000032 0.000000488 -0.000000080 28 6 0.000000006 0.000000056 -0.000000254 29 6 -0.000000098 0.000000754 0.000000030 30 6 -0.000000041 0.000000551 -0.000000069 31 6 -0.000000053 0.000000815 0.000000061 32 1 0.000000089 -0.000000466 -0.000000627 33 1 -0.000000019 -0.000000453 0.000000434 34 1 0.000000001 -0.000000835 0.000000278 35 1 0.000000043 0.000000606 -0.000000726 36 1 0.000000093 0.000000404 -0.000000911 37 1 0.000000156 0.000000209 -0.000001246 38 1 -0.000000077 0.000000435 0.000000524 39 1 -0.000000105 0.000000767 0.000000144 40 1 0.000000114 -0.000000663 -0.000000296 41 1 -0.000000062 0.000000881 0.000000074 42 1 -0.000000083 -0.000001012 0.000000996 43 1 0.000000189 -0.000001061 -0.000000528 44 1 -0.000000272 0.000000309 0.000001777 45 1 0.000000119 -0.000000618 -0.000000454 46 1 0.000000007 0.000000682 -0.000000054 47 1 0.000000067 -0.000000134 -0.000000244 48 1 -0.000000113 0.000001152 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000050 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -2.05D-11 DEPred=-1.51D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-5.60972340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.014557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735707 2.573464 2 9 0 -3.567712 -1.080801 1.756222 3 9 0 -7.015166 -1.102657 -1.407329 4 8 0 -0.869541 0.254835 -1.276631 5 7 0 -2.101414 2.039942 0.701053 6 7 0 1.542116 -1.029966 0.243578 7 7 0 -1.792107 2.733224 -0.416294 8 7 0 -3.458185 3.759794 0.705535 9 7 0 8.625537 0.996970 -1.659493 10 6 0 -1.554068 -0.222829 -0.148142 11 6 0 -0.890934 -1.577608 0.259576 12 6 0 -1.412765 0.801643 1.002529 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803685 -2.531195 -0.935094 15 6 0 0.471256 -1.400487 0.875065 16 6 0 -3.968249 -0.876545 0.479097 17 6 0 -3.517116 -0.278014 -1.770391 18 6 0 2.642940 -0.980766 1.068929 19 6 0 -5.306170 -1.098202 0.197461 20 6 0 -4.851313 -0.488163 -2.104646 21 6 0 -3.097134 2.664161 1.351998 22 6 0 2.394492 -1.330951 2.373640 23 6 0 -5.726275 -0.895031 -1.109083 24 6 0 3.935803 -0.567073 0.504065 25 6 0 -2.635851 3.752548 -0.368694 26 6 0 5.120708 -0.612718 1.253606 27 6 0 3.993194 -0.111762 -0.821299 28 6 0 6.326435 -0.211336 0.702656 29 6 0 5.194618 0.291296 -1.382628 30 6 0 6.371501 0.245302 -0.622804 31 6 0 7.614126 0.659709 -1.195122 32 1 0 -1.539168 -2.019390 1.023186 33 1 0 -0.350884 1.020550 1.141929 34 1 0 -1.825747 0.413261 1.933564 35 1 0 -0.142108 -2.116927 -1.697049 36 1 0 -1.792071 -2.691358 -1.373487 37 1 0 -0.407291 -3.498347 -0.614843 38 1 0 -1.043316 1.214371 -1.337378 39 1 0 -2.808361 0.031741 -2.530127 40 1 0 -5.993342 -1.417634 0.971687 41 1 0 -5.213283 -0.341966 -3.116034 42 1 0 -3.514934 2.294121 2.278044 43 1 0 3.077212 -1.367804 3.210361 44 1 0 -2.648512 4.514068 -1.136247 45 1 0 5.108011 -0.972564 2.277365 46 1 0 3.076937 -0.078974 -1.400274 47 1 0 7.237936 -0.251493 1.289549 48 1 0 5.229509 0.643819 -2.408109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434416 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623870 4.273435 6.295123 0.000000 5 N 5.083528 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329261 8.715381 3.126954 4.786328 7 N 5.943732 4.734911 6.555645 2.780956 1.350842 8 N 7.164150 4.954523 6.384335 4.786940 2.190602 9 N 9.356668 12.831974 15.783016 9.531729 11.033016 10 C 3.868395 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680463 2.958960 6.389106 2.405964 1.448624 13 C 5.015973 2.373148 4.138111 2.419065 2.917140 14 C 3.915308 4.121489 6.391106 2.807659 5.025572 15 C 1.752095 4.146312 7.832276 3.027808 4.299472 16 C 5.225326 1.353957 3.590743 3.736923 3.469904 17 C 6.255216 3.617185 3.612230 2.745429 3.672216 18 C 2.539673 6.249367 9.971245 4.400669 5.636391 19 C 6.528648 2.335011 2.344363 4.866964 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671746 21 C 5.965241 3.795995 6.095390 4.204368 1.343442 22 C 1.713746 5.999305 10.143447 5.147146 5.862903 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624602 11.129421 5.190158 6.579006 25 C 7.083934 5.361427 6.620437 4.022212 2.088780 26 C 4.709848 8.715524 12.433827 6.560322 7.713687 27 C 4.973597 8.046735 11.068392 4.897746 6.640153 28 C 6.084225 9.987999 13.536795 7.477765 8.723354 29 C 6.292200 9.408159 12.289123 6.065195 7.786628 30 C 6.770532 10.305642 13.477215 7.270507 8.761485 31 C 8.196128 11.695012 14.736592 8.493714 9.994610 32 H 2.772039 2.352293 6.060888 3.302977 4.110726 33 H 3.292268 3.891146 7.444419 2.589355 2.073134 34 H 3.408382 2.301763 6.355285 3.353323 2.059409 35 H 4.377550 4.973268 6.953532 2.516181 5.183564 36 H 4.786384 3.942318 5.459472 3.088769 5.175385 37 H 3.819866 4.631926 7.073287 3.839013 5.939216 38 H 5.213670 4.605513 6.405975 0.977035 2.440562 39 H 6.462997 4.493011 4.499415 2.319493 3.869518 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470591 42 H 5.868729 3.415433 6.113240 4.877755 2.132966 43 H 2.449011 6.808223 11.101778 6.192166 6.687864 44 H 8.019489 6.365051 7.119604 4.617955 3.129902 45 H 4.442810 8.692035 12.671437 7.061765 7.970932 46 H 4.898034 7.424183 10.143891 3.962500 5.976680 47 H 6.786612 10.847469 14.530952 8.518969 9.634338 48 H 7.114954 9.884688 12.409021 6.215301 8.084459 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609533 10.634257 12.619148 0.000000 10 C 3.223550 2.977720 4.496188 10.363225 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558387 2.426513 3.608685 10.387108 1.547111 13 C 4.667685 3.429264 4.403602 11.811609 1.535048 14 C 3.024192 5.381472 7.022434 10.093707 2.551651 15 C 1.297229 4.886510 6.488278 8.869277 2.556515 16 C 5.517530 4.309031 4.669804 12.910735 2.578574 17 C 5.497029 3.725156 4.736832 12.209910 2.547213 18 C 1.376749 5.972374 7.734901 6.866381 4.435156 19 C 6.848782 5.234994 5.222386 14.210225 3.868332 20 C 6.832543 4.752537 5.280441 13.565738 3.843193 21 C 6.033060 2.198800 1.322379 12.217594 3.600858 22 C 2.313937 6.467523 7.934235 7.778901 4.814400 23 C 7.394418 5.396468 5.486753 14.486446 4.333887 24 C 2.451909 6.674427 8.569331 5.396371 5.539184 25 C 6.379869 1.324081 1.352869 11.665257 4.125835 26 C 3.741734 7.859447 9.644514 4.833329 6.831511 27 C 2.825747 6.459697 8.534824 4.836368 5.589060 28 C 4.875512 8.708227 10.559767 3.510786 7.926306 29 C 4.210825 7.463990 9.553110 3.513664 6.879901 30 C 5.069505 8.536796 10.523254 2.592375 7.953558 31 C 6.464841 9.663501 11.654145 1.162900 9.269888 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931741 2.727349 4.165239 9.403439 2.158223 34 H 4.035029 3.302301 3.920739 11.067073 2.193609 35 H 2.790005 5.280795 7.162725 9.304266 2.824952 36 H 4.061025 5.508385 6.979658 11.054959 2.766180 37 H 3.260365 6.386675 7.983231 10.143527 3.501704 38 H 3.771065 1.927693 4.060082 9.676659 1.934087 39 H 5.267572 3.577579 4.978971 11.507550 2.704054 40 H 7.580472 6.066835 5.770928 15.048755 4.731673 41 H 7.575998 5.333839 5.874452 13.979528 4.713006 42 H 6.384541 3.228064 2.150396 12.828789 4.008292 43 H 3.357448 7.326754 8.676280 7.751874 5.834318 44 H 7.085309 2.103133 2.148642 11.821503 4.961084 45 H 4.105507 8.282529 9.911891 5.634794 7.129410 46 H 2.441784 5.708263 7.866282 5.657898 4.799452 47 H 5.843154 9.662304 11.438466 3.490120 8.908823 48 H 4.840441 7.591839 9.740642 3.495447 7.202461 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674172 4.430591 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739308 4.810588 2.442033 4.682427 6.167719 21 C 4.904416 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574178 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543377 7.039905 5.328386 3.582639 25 C 5.643582 3.476210 4.234973 6.569860 6.144495 26 C 6.169194 6.689523 8.337948 6.600711 4.730885 27 C 5.212648 5.777979 7.045879 5.373700 4.116128 28 C 7.358902 7.810971 9.438497 7.674802 5.977201 29 C 6.574465 7.043219 8.314341 6.644274 5.501768 30 C 7.539533 7.971575 9.434573 7.699983 6.305959 31 C 8.913910 9.291640 10.732738 9.006055 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745171 39 H 3.748196 3.875577 2.128540 3.623741 4.939888 40 H 5.154343 5.089973 3.427464 5.639891 6.465343 41 H 5.621765 5.719645 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613215 43 H 4.949479 5.453523 7.193321 5.796519 3.499383 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358058 6.877029 8.610102 6.906328 4.863030 46 H 4.554669 5.167821 6.194163 4.614001 3.703125 47 H 8.300480 8.719295 10.425326 8.649494 6.876041 48 H 7.036413 7.468411 8.560271 6.974949 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310695 6.805444 4.513111 4.996267 22 C 6.654341 7.295805 1.373546 8.005631 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797609 1.470274 9.262299 9.166516 25 C 4.891067 4.357386 7.234408 5.566050 5.089738 26 C 9.125711 9.157979 2.511752 10.491469 10.523049 27 C 8.103117 7.571867 2.480184 9.406865 8.945052 28 C 10.318576 10.149675 3.780782 11.677297 11.528211 29 C 9.422739 8.738923 3.760231 10.709526 10.101960 30 C 10.458640 9.968728 4.274034 11.783286 11.343957 31 C 11.803156 11.185473 5.703488 13.113489 12.551176 32 H 2.739081 3.840409 4.309392 3.964936 4.806069 33 H 4.138073 4.493651 3.601886 5.471380 5.750681 34 H 2.892990 4.130118 4.760259 4.172760 5.125794 35 H 4.573130 3.844172 4.086317 5.594149 4.999562 36 H 3.385464 2.992915 5.344235 4.165923 3.840263 37 H 4.555324 4.623511 4.298513 5.515393 5.570463 38 H 4.028243 2.921370 4.919087 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673530 4.796427 7.078577 4.364082 5.360502 43 H 7.572296 8.335508 2.219037 8.912427 9.585645 44 H 5.780117 4.911279 7.940748 6.351339 5.550896 45 H 9.253188 9.552986 2.745352 10.620592 10.891501 46 H 7.335039 6.607430 2.664310 8.594654 7.969989 47 H 11.252827 11.181909 4.657736 12.619992 12.558922 48 H 9.759417 8.818157 4.628111 10.992005 10.148716 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063314 8.846821 0.000000 24 C 7.786017 2.540563 9.801304 0.000000 25 C 2.087619 7.659420 5.630177 7.912488 0.000000 26 C 8.847629 3.033577 11.104910 1.402816 9.047188 27 C 7.918441 3.774905 9.755225 1.402566 7.686480 28 C 9.873894 4.416549 12.207279 2.425100 9.858131 29 C 9.047752 4.958018 10.988544 2.425083 8.621170 30 C 9.970244 5.223012 12.161127 2.803999 9.669422 31 C 11.190922 6.628980 13.430969 4.233473 10.738280 32 H 4.946819 4.215609 4.831420 5.688059 6.037823 33 H 3.207409 3.818869 6.134438 4.615529 3.868704 34 H 2.649753 4.587631 5.116976 6.016641 4.136121 35 H 6.394346 4.860309 5.746447 4.886339 6.514140 36 H 6.149231 5.780915 4.332974 6.391114 6.576131 37 H 7.005728 4.634504 5.942485 5.357872 7.589635 38 H 3.681413 5.662936 5.141187 5.599650 3.149105 39 H 4.699353 7.278293 3.375277 7.419478 4.306501 40 H 5.019333 8.504631 2.161953 9.976474 6.308736 41 H 5.786035 9.433602 2.144037 9.841827 5.563819 42 H 1.081225 6.933368 5.151053 8.175996 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465621 44 H 3.132856 8.480298 6.223481 8.477135 1.081300 45 H 9.022553 2.738776 11.351467 2.164044 9.449641 46 H 7.295131 4.034304 8.845750 2.145321 6.955621 47 H 10.738650 5.079315 13.199938 3.408909 10.783032 48 H 9.356985 5.899336 11.139332 3.408914 8.699844 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077098 7.514725 8.391472 33 H 5.711248 4.899736 6.804198 6.136595 6.993265 34 H 7.054658 6.459488 8.268212 7.765148 8.588253 35 H 6.218218 4.678498 7.157647 5.863365 7.011507 36 H 7.681724 6.358343 8.739052 7.596719 8.708123 37 H 6.509741 5.556604 7.608108 6.806781 7.743835 38 H 6.931568 5.233679 7.778664 6.306023 7.511938 39 H 8.809205 7.014402 9.693012 8.088993 9.378345 40 H 11.146725 10.229907 12.381617 11.560004 12.577642 41 H 11.223120 9.490944 12.155845 10.570247 11.864581 42 H 9.169160 8.471492 10.276756 9.657542 10.504959 43 H 2.928297 4.320989 4.264207 5.322741 5.305432 44 H 9.610209 8.099985 10.308283 8.911072 9.992328 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308634 3.266092 0.000000 34 H 9.947895 2.613179 1.780647 0.000000 35 H 8.253533 3.059570 4.236408 4.734748 0.000000 36 H 9.986892 2.501908 4.709841 4.536119 1.776806 37 H 9.053689 2.480242 4.848698 4.879250 1.774771 38 H 8.676358 4.034271 2.581471 3.457316 3.469739 39 H 10.526387 4.294651 4.527796 4.586461 3.524160 40 H 13.934619 4.494933 6.149069 4.652551 6.469011 41 H 13.009061 5.783253 6.605272 6.127333 5.557051 42 H 11.772432 4.907615 3.594989 2.551402 6.828957 43 H 6.640985 5.149686 4.662027 5.370420 5.916746 44 H 10.962723 6.969926 4.761706 5.188189 7.111024 45 H 4.582913 6.844984 5.921255 7.079245 6.683508 46 H 4.601502 5.562985 4.407007 5.949208 3.821463 47 H 2.673087 8.957342 7.696108 9.110818 8.177082 48 H 2.675442 8.042478 6.624612 8.287334 6.081249 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128247 4.679207 2.436524 0.000000 40 H 4.977237 6.168502 6.063167 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510657 5.360607 4.650398 43 H 6.817139 5.595816 6.657951 8.339778 9.342863 44 H 7.260023 8.336291 3.674930 4.696777 7.128560 45 H 7.993379 6.720343 7.462430 9.316091 11.186730 46 H 5.525623 4.944579 4.318933 5.993794 9.470384 47 H 9.725520 8.521636 8.810711 10.751662 13.286371 48 H 7.841966 7.221278 6.389078 8.062064 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478928 7.598375 0.000000 44 H 5.837695 4.163681 9.288345 0.000000 45 H 11.662569 9.220976 2.269547 10.095520 0.000000 46 H 8.469991 7.912924 4.787384 7.344829 4.295206 47 H 13.207960 11.094209 4.716704 11.239970 2.456075 48 H 10.513079 10.057276 6.343991 8.869029 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382730867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3042 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2421 917. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000291 -0.000001178 -0.000000759 2 9 0.000000051 -0.000000833 -0.000000279 3 9 0.000000021 0.000000164 -0.000000162 4 8 -0.000000145 0.000000416 0.000000147 5 7 0.000000047 -0.000000402 0.000000990 6 7 0.000000086 -0.000000187 -0.000000487 7 7 -0.000000382 -0.000000195 0.000000867 8 7 -0.000000447 -0.000000647 0.000001285 9 7 -0.000000107 0.000001033 0.000000163 10 6 -0.000000015 -0.000000037 0.000000011 11 6 0.000000051 -0.000000126 -0.000000497 12 6 -0.000000046 -0.000000396 0.000000395 13 6 0.000000020 0.000000043 -0.000000086 14 6 0.000000126 0.000000284 -0.000000854 15 6 -0.000000082 -0.000000136 -0.000000397 16 6 0.000000034 -0.000000381 -0.000000183 17 6 0.000000002 0.000000459 0.000000099 18 6 0.000000134 -0.000000336 -0.000000302 19 6 0.000000153 -0.000000340 -0.000000133 20 6 -0.000000019 0.000000530 -0.000000016 21 6 -0.000000008 -0.000000503 0.000001108 22 6 0.000000118 -0.000000563 -0.000000449 23 6 -0.000000062 0.000000112 -0.000000176 24 6 0.000000068 -0.000000018 -0.000000229 25 6 0.000000048 0.000000371 0.000001857 26 6 0.000000037 -0.000000219 -0.000000315 27 6 -0.000000059 0.000000483 -0.000000111 28 6 0.000000015 0.000000003 -0.000000054 29 6 -0.000000154 0.000000772 -0.000000104 30 6 -0.000000082 0.000000522 -0.000000022 31 6 0.000000147 0.000000901 -0.000000051 32 1 0.000000159 -0.000000459 -0.000000692 33 1 -0.000000026 -0.000000430 0.000000412 34 1 0.000000053 -0.000000786 0.000000211 35 1 0.000000058 0.000000620 -0.000000746 36 1 0.000000089 0.000000419 -0.000000898 37 1 0.000000151 0.000000194 -0.000001236 38 1 -0.000000123 0.000000442 0.000000505 39 1 -0.000000057 0.000000804 0.000000113 40 1 0.000000076 -0.000000664 -0.000000329 41 1 -0.000000091 0.000000882 0.000000047 42 1 -0.000000029 -0.000001024 0.000000961 43 1 0.000000129 -0.000001006 -0.000000583 44 1 -0.000000256 0.000000255 0.000001768 45 1 0.000000107 -0.000000550 -0.000000488 46 1 -0.000000065 0.000000647 -0.000000105 47 1 0.000000068 -0.000000088 -0.000000273 48 1 -0.000000081 0.000001146 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001857 RMS 0.000000500 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 0.000000055 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -8.64D-12 DEPred=-1.01D-11 R= 8.52D-01 Trust test= 8.52D-01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-6.51089623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 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D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00001 -0.00001 -3.12797 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13934 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.402590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735723 2.573457 2 9 0 -3.567715 -1.080803 1.756220 3 9 0 -7.015166 -1.102648 -1.407335 4 8 0 -0.869542 0.254840 -1.276629 5 7 0 -2.101413 2.039940 0.701063 6 7 0 1.542117 -1.029971 0.243574 7 7 0 -1.792108 2.733226 -0.416282 8 7 0 -3.458187 3.759790 0.705550 9 7 0 8.625537 0.996969 -1.659496 10 6 0 -1.554068 -0.222828 -0.148141 11 6 0 -0.890935 -1.577609 0.259572 12 6 0 -1.412763 0.801640 1.002534 13 6 0 -3.035296 -0.462271 -0.472183 14 6 0 -0.803686 -2.531192 -0.935102 15 6 0 0.471256 -1.400492 0.875060 16 6 0 -3.968251 -0.876543 0.479095 17 6 0 -3.517114 -0.278008 -1.770391 18 6 0 2.642941 -0.980770 1.068926 19 6 0 -5.306172 -1.098199 0.197457 20 6 0 -4.851311 -0.488154 -2.104649 21 6 0 -3.097133 2.664155 1.352010 22 6 0 2.394492 -1.330959 2.373636 23 6 0 -5.726275 -0.895024 -1.109087 24 6 0 3.935803 -0.567074 0.504064 25 6 0 -2.635849 3.752551 -0.368677 26 6 0 5.120700 -0.612675 1.253619 27 6 0 3.993201 -0.111806 -0.821315 28 6 0 6.326428 -0.211294 0.702668 29 6 0 5.194625 0.291252 -1.382645 30 6 0 6.371501 0.245301 -0.622807 31 6 0 7.614126 0.659709 -1.195125 32 1 0 -1.539169 -2.019393 1.023181 33 1 0 -0.350883 1.020547 1.141933 34 1 0 -1.825744 0.413255 1.933568 35 1 0 -0.142109 -2.116923 -1.697055 36 1 0 -1.792073 -2.691352 -1.373495 37 1 0 -0.407294 -3.498347 -0.614854 38 1 0 -1.043317 1.214375 -1.337373 39 1 0 -2.808359 0.031749 -2.530125 40 1 0 -5.993345 -1.417632 0.971681 41 1 0 -5.213280 -0.341955 -3.116036 42 1 0 -3.514933 2.294111 2.278054 43 1 0 3.077212 -1.367818 3.210357 44 1 0 -2.648511 4.514074 -1.136226 45 1 0 5.107998 -0.972483 2.277391 46 1 0 3.076950 -0.079050 -1.400300 47 1 0 7.237923 -0.251414 1.289573 48 1 0 5.229521 0.643742 -2.408137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623872 4.273436 6.295121 0.000000 5 N 5.083533 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126956 4.786330 7 N 5.943738 4.734909 6.555643 2.780957 1.350842 8 N 7.164156 4.954518 6.384331 4.786940 2.190603 9 N 9.356669 12.831978 15.783015 9.531730 11.033017 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680468 2.958961 6.389108 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121492 6.391105 2.807659 5.025572 15 C 1.752094 4.146316 7.832277 3.027809 4.299474 16 C 5.225330 1.353957 3.590743 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249370 9.971246 4.400670 5.636391 19 C 6.528652 2.335011 2.344363 4.866962 4.513537 20 C 7.397161 4.111588 2.355019 4.134264 4.671747 21 C 5.965246 3.795991 6.095389 4.204367 1.343442 22 C 1.713746 5.999308 10.143448 5.147146 5.862902 23 C 7.489791 3.592197 1.339141 4.993807 5.003027 24 C 3.981609 7.624605 11.129421 5.190159 6.579005 25 C 7.083940 5.361425 6.620437 4.022214 2.088780 26 C 4.709848 8.715522 12.433825 6.560316 7.713664 27 C 4.973598 8.046745 11.068393 4.897756 6.640178 28 C 6.084225 9.987997 13.536793 7.477759 8.723334 29 C 6.292201 9.408168 12.289124 6.065203 7.786650 30 C 6.770533 10.305646 13.477214 7.270507 8.761485 31 C 8.196129 11.695016 14.736591 8.493715 9.994612 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292275 3.891148 7.444420 2.589354 2.073134 34 H 3.408386 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973271 6.953531 2.516183 5.183565 36 H 4.786382 3.942320 5.459471 3.088769 5.175385 37 H 3.819862 4.631929 7.073286 3.839014 5.939217 38 H 5.213675 4.605513 6.405971 0.977034 2.440562 39 H 6.462997 4.493011 4.499416 2.319490 3.869519 40 H 6.929778 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868734 3.415427 6.113239 4.877754 2.132966 43 H 2.449010 6.808227 11.101779 6.192167 6.687864 44 H 8.019495 6.365048 7.119603 4.617957 3.129902 45 H 4.442810 8.692028 12.671435 7.061754 7.970891 46 H 4.898034 7.424197 10.143895 3.962521 5.976729 47 H 6.786613 10.847464 14.530948 8.518960 9.634305 48 H 7.114955 9.884700 12.409023 6.215314 8.084497 6 7 8 9 10 6 N 0.000000 7 N 5.070908 0.000000 8 N 6.939616 2.255696 0.000000 9 N 7.609534 10.634260 12.619152 0.000000 10 C 3.223551 2.977720 4.496188 10.363226 0.000000 11 C 2.493974 4.455579 5.939487 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387109 1.547112 13 C 4.667686 3.429263 4.403600 11.811609 1.535048 14 C 3.024192 5.381472 7.022433 10.093707 2.551651 15 C 1.297229 4.886513 6.488279 8.869278 2.556516 16 C 5.517532 4.309029 4.669800 12.910736 2.578575 17 C 5.497029 3.725156 4.736831 12.209907 2.547212 18 C 1.376750 5.972375 7.734902 6.866382 4.435156 19 C 6.848784 5.234991 5.222381 14.210225 3.868332 20 C 6.832543 4.752536 5.280440 13.565736 3.843193 21 C 6.033062 2.198800 1.322379 12.217597 3.600858 22 C 2.313936 6.467524 7.934235 7.778903 4.814400 23 C 7.394418 5.396466 5.486750 14.486445 4.333887 24 C 2.451910 6.674427 8.569331 5.396372 5.539184 25 C 6.379872 1.324081 1.352869 11.665259 4.125836 26 C 3.741736 7.859424 9.644488 4.833329 6.831504 27 C 2.825744 6.459725 8.534855 4.836369 5.589068 28 C 4.875514 8.708207 10.559745 3.510786 7.926300 29 C 4.210824 7.464016 9.553140 3.513665 6.879908 30 C 5.069505 8.536798 10.523256 2.592375 7.953558 31 C 6.464841 9.663504 11.654149 1.162900 9.269888 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931743 2.727349 4.165240 9.403439 2.158223 34 H 4.035029 3.302301 3.920739 11.067072 2.193609 35 H 2.790004 5.280797 7.162726 9.304266 2.824953 36 H 4.061025 5.508385 6.979656 11.054959 2.766180 37 H 3.260365 6.386676 7.983230 10.143529 3.501704 38 H 3.771068 1.927693 4.060082 9.676661 1.934087 39 H 5.267570 3.577579 4.978972 11.507546 2.704053 40 H 7.580475 6.066832 5.770922 15.048757 4.731674 41 H 7.575997 5.333838 5.874452 13.979524 4.713006 42 H 6.384542 3.228064 2.150396 12.828791 4.008291 43 H 3.357448 7.326755 8.676281 7.751877 5.834318 44 H 7.085312 2.103133 2.148642 11.821506 4.961085 45 H 4.105512 8.282488 9.911843 5.634794 7.129398 46 H 2.441780 5.708319 7.866341 5.657899 4.799469 47 H 5.843156 9.662271 11.438427 3.490120 8.908813 48 H 4.840438 7.591884 9.740692 3.495448 7.202472 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430590 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620228 6.122288 5.429755 22 C 3.914605 4.574177 6.191599 4.755697 2.439139 23 C 5.071456 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543375 7.039905 5.328388 3.582640 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169197 6.689505 8.337943 6.600724 4.730887 27 C 5.212646 5.777998 7.045884 5.373687 4.116126 28 C 7.358905 7.810956 9.438492 7.674813 5.977202 29 C 6.574463 7.043235 8.314345 6.644263 5.501767 30 C 7.539533 7.971575 9.434573 7.699984 6.305959 31 C 8.913910 9.291640 10.732738 9.006055 7.716909 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745174 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154346 5.089975 3.427464 5.639893 6.465346 41 H 5.621764 5.719646 3.427543 5.384585 7.025902 42 H 5.094100 2.876376 3.923200 6.399904 5.613215 43 H 4.949479 5.453523 7.193321 5.796520 3.499383 44 H 6.491990 4.459096 5.035332 7.285576 6.982859 45 H 6.358064 6.876998 8.610094 6.906352 4.863034 46 H 4.554664 5.167857 6.194175 4.613973 3.703122 47 H 8.300484 8.719271 10.425319 8.649511 6.876044 48 H 7.036409 7.468437 8.560279 6.974929 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749316 4.310696 6.805444 4.513109 4.996267 22 C 6.654343 7.295804 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262300 9.166514 25 C 4.891066 4.357389 7.234408 5.566049 5.089740 26 C 9.125708 9.157974 2.511752 10.491467 10.523045 27 C 8.103123 7.571869 2.480184 9.406870 8.945054 28 C 10.318573 10.149670 3.780783 11.677295 11.528206 29 C 9.422745 8.738925 3.760231 10.709530 10.101960 30 C 10.458641 9.968726 4.274035 11.783287 11.343955 31 C 11.803158 11.185471 5.703489 13.113490 12.551173 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601885 5.471381 5.750681 34 H 2.892993 4.130120 4.760257 4.172763 5.125797 35 H 4.573131 3.844170 4.086318 5.594150 4.999560 36 H 3.385464 2.992912 5.344236 4.165923 3.840261 37 H 4.555325 4.623509 4.298516 5.515393 5.570461 38 H 4.028242 2.921367 4.919089 5.086809 4.241242 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673527 4.796427 7.078576 4.364079 5.360503 43 H 7.572298 8.335507 2.219037 8.912429 9.585644 44 H 5.780115 4.911282 7.940748 6.351337 5.550898 45 H 9.253182 9.552979 2.745353 10.620587 10.891496 46 H 7.335051 6.607438 2.664309 8.594662 7.969993 47 H 11.252822 11.181901 4.657736 12.619987 12.558916 48 H 9.759426 8.818162 4.628111 10.992011 10.148718 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063313 8.846822 0.000000 24 C 7.786016 2.540563 9.801304 0.000000 25 C 2.087618 7.659419 5.630177 7.912488 0.000000 26 C 8.847604 3.033576 11.104908 1.402817 9.047161 27 C 7.918468 3.774907 9.755227 1.402567 7.686511 28 C 9.873872 4.416549 12.207276 2.425100 9.858107 29 C 9.047777 4.958020 10.988546 2.425083 8.621198 30 C 9.970245 5.223013 12.161126 2.804000 9.669423 31 C 11.190924 6.628981 13.430968 4.233474 10.738282 32 H 4.946818 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818869 6.134439 4.615527 3.868703 34 H 2.649754 4.587628 5.116980 6.016639 4.136121 35 H 6.394347 4.860310 5.746447 4.886340 6.514143 36 H 6.149229 5.780916 4.332972 6.391115 6.576132 37 H 7.005728 4.634506 5.942484 5.357875 7.589637 38 H 3.681413 5.662937 5.141184 5.599651 3.149106 39 H 4.699354 7.278290 3.375277 7.419475 4.306505 40 H 5.019330 8.504634 2.161953 9.976477 6.308734 41 H 5.786036 9.433601 2.144037 9.841825 5.563822 42 H 1.081225 6.933367 5.151052 8.175995 3.147224 43 H 7.604788 1.080540 9.817460 2.949982 8.465621 44 H 3.132855 8.480297 6.223481 8.477135 1.081300 45 H 9.022508 2.738774 11.351463 2.164044 9.449593 46 H 7.295183 4.034306 8.845755 2.145320 6.955681 47 H 10.738614 5.079314 13.199933 3.408909 10.782992 48 H 9.357027 5.899339 11.139336 3.408915 8.699894 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810713 6.135811 8.077101 7.514723 8.391472 33 H 5.711227 4.899758 6.804180 6.136613 6.993264 34 H 7.054640 6.459503 8.268197 7.765161 8.588252 35 H 6.218231 4.678484 7.157658 5.863352 7.011507 36 H 7.681736 6.358330 8.739062 7.596708 8.708123 37 H 6.509763 5.556586 7.608127 6.806766 7.743838 38 H 6.931556 5.233698 7.778653 6.306039 7.511939 39 H 8.809199 7.014404 9.693005 8.088993 9.378341 40 H 11.146723 10.229913 12.381616 11.560009 12.577644 41 H 11.223116 9.490944 12.155840 10.570246 11.864578 42 H 9.169135 8.471517 10.276735 9.657565 10.504960 43 H 2.928295 4.320993 4.264206 5.322746 5.305434 44 H 9.610181 8.100017 10.308257 8.911102 9.992329 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308634 3.266093 0.000000 34 H 9.947894 2.613180 1.780647 0.000000 35 H 8.253533 3.059570 4.236408 4.734749 0.000000 36 H 9.986892 2.501909 4.709841 4.536120 1.776806 37 H 9.053691 2.480242 4.848699 4.879250 1.774771 38 H 8.676360 4.034271 2.581471 3.457317 3.469740 39 H 10.526384 4.294649 4.527794 4.586462 3.524158 40 H 13.934621 4.494937 6.149071 4.652555 6.469012 41 H 13.009058 5.783253 6.605272 6.127336 5.557049 42 H 11.772434 4.907613 3.594990 2.551402 6.828957 43 H 6.640988 5.149686 4.662027 5.370418 5.916746 44 H 10.962725 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844990 5.921217 7.079213 6.683531 46 H 4.601503 5.562980 4.407051 5.949239 3.821430 47 H 2.673087 8.957346 7.696080 9.110794 8.177099 48 H 2.675443 8.042475 6.624642 8.287357 6.081227 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128244 4.679204 2.436521 0.000000 40 H 4.977238 6.168503 6.063164 4.950504 0.000000 41 H 4.501197 6.270265 4.793161 2.503316 4.298256 42 H 6.415364 7.181845 4.510657 5.360608 4.650395 43 H 6.817139 5.595818 6.657953 8.339776 9.342867 44 H 7.260024 8.336293 3.674932 4.696780 7.128557 45 H 7.993402 6.720381 7.462409 9.316083 11.186727 46 H 5.525597 4.944540 4.318971 5.993800 9.470393 47 H 9.725537 8.521664 8.810694 10.751654 13.286368 48 H 7.841947 7.221250 6.389105 8.062068 11.900637 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598374 0.000000 44 H 5.837697 4.163681 9.288345 0.000000 45 H 11.662564 9.220932 2.269539 10.095471 0.000000 46 H 8.469993 7.912971 4.787388 7.344892 4.295206 47 H 13.207954 11.094174 4.716703 11.239927 2.456075 48 H 10.513079 10.057315 6.343996 8.869083 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379575755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2074. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2430 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2497 1010. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000002 -0.000000638 -0.000000490 2 9 0.000000148 -0.000000825 -0.000000251 3 9 -0.000000026 0.000000155 -0.000000182 4 8 0.000000032 0.000000431 0.000000154 5 7 -0.000000264 -0.000000317 0.000000704 6 7 0.000000042 0.000000154 -0.000000257 7 7 0.000000087 0.000000308 0.000001325 8 7 0.000000093 -0.000000226 0.000001767 9 7 -0.000000128 0.000001036 0.000000161 10 6 0.000000017 -0.000000025 0.000000006 11 6 0.000000110 -0.000000163 -0.000000550 12 6 0.000000018 -0.000000490 0.000000335 13 6 -0.000000025 -0.000000011 -0.000000023 14 6 0.000000061 0.000000316 -0.000000897 15 6 0.000000264 -0.000000477 -0.000000592 16 6 0.000000090 -0.000000378 -0.000000148 17 6 -0.000000072 0.000000487 -0.000000016 18 6 0.000000005 -0.000000182 -0.000000518 19 6 -0.000000048 -0.000000347 -0.000000300 20 6 -0.000000068 0.000000526 0.000000001 21 6 -0.000000156 -0.000000834 0.000001105 22 6 0.000000164 -0.000000962 -0.000000605 23 6 0.000000109 0.000000127 -0.000000074 24 6 0.000000013 0.000000035 -0.000000343 25 6 -0.000000447 -0.000000388 0.000001122 26 6 0.000000061 -0.000000193 -0.000000380 27 6 0.000000013 0.000000502 -0.000000095 28 6 0.000000020 0.000000091 -0.000000349 29 6 0.000000001 0.000000754 0.000000079 30 6 -0.000000048 0.000000551 -0.000000074 31 6 -0.000000181 0.000000772 0.000000120 32 1 0.000000096 -0.000000462 -0.000000631 33 1 -0.000000020 -0.000000451 0.000000435 34 1 0.000000003 -0.000000835 0.000000272 35 1 0.000000047 0.000000608 -0.000000733 36 1 0.000000094 0.000000404 -0.000000910 37 1 0.000000156 0.000000209 -0.000001246 38 1 -0.000000074 0.000000436 0.000000520 39 1 -0.000000102 0.000000768 0.000000144 40 1 0.000000114 -0.000000664 -0.000000297 41 1 -0.000000063 0.000000882 0.000000071 42 1 -0.000000087 -0.000001008 0.000000998 43 1 0.000000185 -0.000001060 -0.000000530 44 1 -0.000000275 0.000000314 0.000001779 45 1 0.000000121 -0.000000623 -0.000000446 46 1 -0.000000007 0.000000686 -0.000000065 47 1 0.000000042 -0.000000138 -0.000000254 48 1 -0.000000118 0.000001146 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001779 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000054 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= -1.18D-11 DEPred=-1.40D-11 R= 8.43D-01 Trust test= 8.43D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-6.34098472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 -0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00001 -0.00001 0.00645 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D3 -0.00456 0.00000 0.00000 0.00001 0.00001 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13224 D5 -2.78680 0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D10 -0.99325 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.221176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735705 2.573463 2 9 0 -3.567712 -1.080803 1.756221 3 9 0 -7.015166 -1.102657 -1.407330 4 8 0 -0.869541 0.254837 -1.276630 5 7 0 -2.101415 2.039942 0.701055 6 7 0 1.542117 -1.029966 0.243577 7 7 0 -1.792108 2.733225 -0.416291 8 7 0 -3.458187 3.759793 0.705538 9 7 0 8.625538 0.996966 -1.659494 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890934 -1.577607 0.259575 12 6 0 -1.412765 0.801642 1.002530 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803684 -2.531193 -0.935096 15 6 0 0.471256 -1.400486 0.875064 16 6 0 -3.968249 -0.876545 0.479096 17 6 0 -3.517116 -0.278012 -1.770391 18 6 0 2.642941 -0.980765 1.068929 19 6 0 -5.306170 -1.098203 0.197460 20 6 0 -4.851313 -0.488161 -2.104647 21 6 0 -3.097135 2.664160 1.352000 22 6 0 2.394492 -1.330950 2.373640 23 6 0 -5.726275 -0.895031 -1.109083 24 6 0 3.935803 -0.567073 0.504065 25 6 0 -2.635853 3.752548 -0.368691 26 6 0 5.120707 -0.612712 1.253608 27 6 0 3.993196 -0.111769 -0.821302 28 6 0 6.326435 -0.211332 0.702658 29 6 0 5.194620 0.291288 -1.382631 30 6 0 6.371502 0.245300 -0.622805 31 6 0 7.614127 0.659706 -1.195123 32 1 0 -1.539168 -2.019390 1.023185 33 1 0 -0.350885 1.020551 1.141931 34 1 0 -1.825748 0.413260 1.933565 35 1 0 -0.142108 -2.116925 -1.697050 36 1 0 -1.792071 -2.691356 -1.373489 37 1 0 -0.407290 -3.498346 -0.614846 38 1 0 -1.043316 1.214373 -1.337376 39 1 0 -2.808362 0.031744 -2.530126 40 1 0 -5.993342 -1.417636 0.971686 41 1 0 -5.213283 -0.341964 -3.116034 42 1 0 -3.514935 2.294119 2.278046 43 1 0 3.077212 -1.367803 3.210361 44 1 0 -2.648514 4.514069 -1.136243 45 1 0 5.108009 -0.972552 2.277369 46 1 0 3.076940 -0.078985 -1.400278 47 1 0 7.237935 -0.251483 1.289552 48 1 0 5.229512 0.643806 -2.408114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434415 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623869 4.273435 6.295123 0.000000 5 N 5.083526 3.605891 6.202109 2.935192 0.000000 6 N 2.562773 5.329261 8.715381 3.126954 4.786329 7 N 5.943730 4.734912 6.555645 2.780956 1.350842 8 N 7.164148 4.954524 6.384334 4.786940 2.190602 9 N 9.356668 12.831975 15.783017 9.531730 11.033020 10 C 3.868394 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364776 2.391283 3.840160 12 C 3.680461 2.958960 6.389106 2.405964 1.448624 13 C 5.015972 2.373148 4.138111 2.419065 2.917140 14 C 3.915309 4.121489 6.391106 2.807659 5.025572 15 C 1.752095 4.146312 7.832276 3.027808 4.299472 16 C 5.225325 1.353957 3.590743 3.736923 3.469904 17 C 6.255215 3.617185 3.612230 2.745429 3.672215 18 C 2.539673 6.249367 9.971246 4.400669 5.636392 19 C 6.528647 2.335011 2.344363 4.866964 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671745 21 C 5.965239 3.795996 6.095390 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147145 5.862903 23 C 7.489787 3.592197 1.339141 4.993809 5.003026 24 C 3.981608 7.624602 11.129421 5.190159 6.579007 25 C 7.083933 5.361427 6.620436 4.022212 2.088780 26 C 4.709848 8.715524 12.433827 6.560322 7.713685 27 C 4.973598 8.046737 11.068393 4.897748 6.640159 28 C 6.084225 9.987999 13.536795 7.477765 8.723353 29 C 6.292200 9.408161 12.289124 6.065198 7.786634 30 C 6.770533 10.305643 13.477216 7.270508 8.761488 31 C 8.196128 11.695013 14.736593 8.493715 9.994614 32 H 2.772039 2.352292 6.060888 3.302977 4.110726 33 H 3.292266 3.891146 7.444419 2.589355 2.073134 34 H 3.408381 2.301764 6.355285 3.353323 2.059409 35 H 4.377551 4.973268 6.953532 2.516181 5.183564 36 H 4.786384 3.942318 5.459472 3.088770 5.175385 37 H 3.819867 4.631926 7.073287 3.839013 5.939216 38 H 5.213669 4.605514 6.405975 0.977035 2.440562 39 H 6.462997 4.493011 4.499415 2.319493 3.869517 40 H 6.929772 2.571504 2.608266 5.839984 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470591 42 H 5.868728 3.415433 6.113239 4.877755 2.132966 43 H 2.449010 6.808223 11.101778 6.192165 6.687864 44 H 8.019488 6.365051 7.119603 4.617955 3.129902 45 H 4.442810 8.692034 12.671437 7.061764 7.970928 46 H 4.898034 7.424185 10.143892 3.962504 5.976689 47 H 6.786612 10.847468 14.530952 8.518969 9.634335 48 H 7.114954 9.884691 12.409022 6.215304 8.084468 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609533 10.634261 12.619153 0.000000 10 C 3.223550 2.977720 4.496188 10.363227 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387111 1.547111 13 C 4.667686 3.429264 4.403602 11.811610 1.535048 14 C 3.024191 5.381471 7.022434 10.093706 2.551651 15 C 1.297229 4.886510 6.488278 8.869277 2.556515 16 C 5.517530 4.309031 4.669804 12.910736 2.578574 17 C 5.497030 3.725156 4.736831 12.209911 2.547213 18 C 1.376749 5.972375 7.734902 6.866381 4.435156 19 C 6.848782 5.234994 5.222386 14.210226 3.868332 20 C 6.832543 4.752537 5.280441 13.565739 3.843193 21 C 6.033061 2.198800 1.322379 12.217598 3.600858 22 C 2.313936 6.467523 7.934235 7.778901 4.814400 23 C 7.394418 5.396468 5.486753 14.486447 4.333887 24 C 2.451910 6.674428 8.569332 5.396371 5.539185 25 C 6.379870 1.324081 1.352869 11.665262 4.125835 26 C 3.741734 7.859445 9.644512 4.833329 6.831511 27 C 2.825746 6.459703 8.534831 4.836368 5.589062 28 C 4.875512 8.708226 10.559767 3.510786 7.926306 29 C 4.210825 7.463996 9.553118 3.513664 6.879904 30 C 5.069505 8.536800 10.523257 2.592375 7.953559 31 C 6.464841 9.663505 11.654150 1.162900 9.269889 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931742 2.727349 4.165239 9.403442 2.158223 34 H 4.035030 3.302301 3.920739 11.067076 2.193609 35 H 2.790004 5.280795 7.162725 9.304265 2.824951 36 H 4.061025 5.508385 6.979658 11.054958 2.766180 37 H 3.260364 6.386675 7.983231 10.143525 3.501704 38 H 3.771065 1.927693 4.060082 9.676661 1.934087 39 H 5.267572 3.577579 4.978970 11.507551 2.704054 40 H 7.580472 6.066835 5.770928 15.048756 4.731673 41 H 7.575999 5.333838 5.874452 13.979529 4.713006 42 H 6.384542 3.228064 2.150396 12.828793 4.008292 43 H 3.357448 7.326753 8.676279 7.751874 5.834318 44 H 7.085310 2.103133 2.148642 11.821509 4.961084 45 H 4.105508 8.282524 9.911885 5.634794 7.129409 46 H 2.441784 5.708273 7.866293 5.657898 4.799455 47 H 5.843154 9.662301 11.438463 3.490120 8.908822 48 H 4.840440 7.591849 9.740653 3.495447 7.202464 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840868 4.487818 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674172 4.430591 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739308 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543378 7.039905 5.328386 3.582639 25 C 5.643582 3.476210 4.234972 6.569860 6.144495 26 C 6.169194 6.689522 8.337947 6.600712 4.730885 27 C 5.212648 5.777984 7.045880 5.373697 4.116127 28 C 7.358903 7.810971 9.438497 7.674802 5.977201 29 C 6.574464 7.043224 8.314342 6.644271 5.501768 30 C 7.539533 7.971578 9.434574 7.699982 6.305959 31 C 8.913910 9.291643 10.732739 9.006054 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745171 39 H 3.748196 3.875577 2.128540 3.623741 4.939888 40 H 5.154343 5.089973 3.427464 5.639891 6.465343 41 H 5.621766 5.719645 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613215 43 H 4.949479 5.453522 7.193321 5.796520 3.499383 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358058 6.877026 8.610101 6.906331 4.863030 46 H 4.554668 5.167828 6.194166 4.613996 3.703125 47 H 8.300480 8.719293 10.425326 8.649496 6.876042 48 H 7.036412 7.468417 8.560274 6.974945 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819230 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310695 6.805445 4.513111 4.996266 22 C 6.654341 7.295805 1.373546 8.005631 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797609 1.470274 9.262299 9.166516 25 C 4.891067 4.357386 7.234408 5.566050 5.089737 26 C 9.125711 9.157979 2.511752 10.491469 10.523049 27 C 8.103118 7.571868 2.480184 9.406867 8.945053 28 C 10.318576 10.149675 3.780782 11.677297 11.528211 29 C 9.422741 8.738925 3.760231 10.709527 10.101961 30 C 10.458641 9.968729 4.274034 11.783287 11.343958 31 C 11.803157 11.185474 5.703488 13.113490 12.551177 32 H 2.739081 3.840409 4.309392 3.964936 4.806069 33 H 4.138073 4.493651 3.601887 5.471379 5.750681 34 H 2.892990 4.130118 4.760260 4.172760 5.125793 35 H 4.573129 3.844172 4.086317 5.594149 4.999562 36 H 3.385463 2.992915 5.344235 4.165923 3.840263 37 H 4.555324 4.623511 4.298513 5.515393 5.570463 38 H 4.028243 2.921370 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673530 4.796426 7.078578 4.364082 5.360502 43 H 7.572296 8.335508 2.219037 8.912427 9.585645 44 H 5.780117 4.911279 7.940748 6.351339 5.550896 45 H 9.253187 9.552985 2.745352 10.620591 10.891501 46 H 7.335042 6.607432 2.664310 8.594656 7.969991 47 H 11.252827 11.181908 4.657736 12.619991 12.558922 48 H 9.759419 8.818159 4.628111 10.992007 10.148718 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063314 8.846821 0.000000 24 C 7.786018 2.540563 9.801304 0.000000 25 C 2.087619 7.659419 5.630176 7.912490 0.000000 26 C 8.847627 3.033576 11.104910 1.402816 9.047186 27 C 7.918448 3.774905 9.755226 1.402566 7.686487 28 C 9.873894 4.416549 12.207279 2.425100 9.858130 29 C 9.047759 4.958018 10.988546 2.425083 8.621178 30 C 9.970247 5.223012 12.161127 2.803999 9.669426 31 C 11.190926 6.628980 13.430970 4.233473 10.738284 32 H 4.946819 4.215608 4.831420 5.688059 6.037824 33 H 3.207408 3.818868 6.134438 4.615530 3.868704 34 H 2.649753 4.587630 5.116976 6.016643 4.136121 35 H 6.394346 4.860310 5.746447 4.886339 6.514140 36 H 6.149231 5.780916 4.332974 6.391113 6.576131 37 H 7.005728 4.634504 5.942485 5.357871 7.589635 38 H 3.681413 5.662935 5.141187 5.599650 3.149105 39 H 4.699352 7.278292 3.375277 7.419478 4.306501 40 H 5.019333 8.504631 2.161953 9.976475 6.308736 41 H 5.786034 9.433602 2.144037 9.841828 5.563818 42 H 1.081225 6.933368 5.151052 8.175997 3.147224 43 H 7.604787 1.080540 9.817459 2.949981 8.465620 44 H 3.132856 8.480297 6.223481 8.477137 1.081300 45 H 9.022548 2.738776 11.351466 2.164044 9.449635 46 H 7.295141 4.034304 8.845751 2.145321 6.955632 47 H 10.738648 5.079315 13.199938 3.408909 10.783029 48 H 9.356994 5.899336 11.139334 3.408914 8.699855 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810710 6.135813 8.077098 7.514725 8.391471 33 H 5.711247 4.899742 6.804197 6.136601 6.993268 34 H 7.054657 6.459493 8.268212 7.765153 8.588255 35 H 6.218220 4.678496 7.157648 5.863362 7.011506 36 H 7.681725 6.358340 8.739053 7.596716 8.708122 37 H 6.509742 5.556600 7.608109 6.806777 7.743834 38 H 6.931567 5.233683 7.778663 6.306027 7.511940 39 H 8.809205 7.014404 9.693012 8.088994 9.378346 40 H 11.146724 10.229908 12.381617 11.560005 12.577643 41 H 11.223120 9.490945 12.155845 10.570248 11.864582 42 H 9.169158 8.471498 10.276755 9.657549 10.504962 43 H 2.928296 4.320990 4.264206 5.322742 5.305432 44 H 9.610207 8.099992 10.308282 8.911080 9.992332 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308637 3.266092 0.000000 34 H 9.947897 2.613179 1.780647 0.000000 35 H 8.253532 3.059570 4.236408 4.734748 0.000000 36 H 9.986891 2.501908 4.709841 4.536119 1.776806 37 H 9.053687 2.480242 4.848698 4.879250 1.774771 38 H 8.676360 4.034271 2.581471 3.457316 3.469738 39 H 10.526388 4.294651 4.527796 4.586461 3.524160 40 H 13.934620 4.494933 6.149069 4.652551 6.469010 41 H 13.009062 5.783253 6.605272 6.127333 5.557051 42 H 11.772436 4.907616 3.594989 2.551402 6.828957 43 H 6.640985 5.149686 4.662026 5.370419 5.916746 44 H 10.962727 6.969926 4.761706 5.188189 7.111024 45 H 4.582913 6.844984 5.921251 7.079242 6.683511 46 H 4.601502 5.562984 4.407016 5.949215 3.821458 47 H 2.673087 8.957342 7.696107 9.110817 8.177084 48 H 2.675442 8.042478 6.624620 8.287340 6.081245 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128247 4.679207 2.436524 0.000000 40 H 4.977237 6.168502 6.063167 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510657 5.360607 4.650398 43 H 6.817139 5.595817 6.657950 8.339778 9.342863 44 H 7.260023 8.336291 3.674930 4.696776 7.128560 45 H 7.993382 6.720347 7.462428 9.316091 11.186729 46 H 5.525619 4.944572 4.318940 5.993796 9.470386 47 H 9.725522 8.521638 8.810710 10.751662 13.286370 48 H 7.841963 7.221272 6.389084 8.062067 11.900632 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478928 7.598374 0.000000 44 H 5.837694 4.163681 9.288344 0.000000 45 H 11.662569 9.220971 2.269546 10.095515 0.000000 46 H 8.469992 7.912933 4.787384 7.344841 4.295206 47 H 13.207960 11.094207 4.716704 11.239967 2.456075 48 H 10.513080 10.057285 6.343992 8.869041 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382281895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2424 667. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000368 -0.000001163 -0.000000823 2 9 0.000000049 -0.000000833 -0.000000279 3 9 0.000000026 0.000000166 -0.000000159 4 8 -0.000000134 0.000000385 0.000000143 5 7 0.000000016 -0.000000481 0.000001129 6 7 0.000000022 -0.000000186 -0.000000623 7 7 -0.000000306 -0.000000201 0.000000735 8 7 -0.000000363 -0.000000774 0.000001258 9 7 -0.000000072 0.000001044 0.000000151 10 6 -0.000000036 -0.000000058 -0.000000008 11 6 0.000000057 -0.000000124 -0.000000497 12 6 -0.000000047 -0.000000430 0.000000382 13 6 0.000000004 0.000000049 -0.000000071 14 6 0.000000124 0.000000277 -0.000000846 15 6 -0.000000151 -0.000000156 -0.000000316 16 6 0.000000026 -0.000000374 -0.000000220 17 6 0.000000021 0.000000454 0.000000132 18 6 0.000000155 -0.000000368 -0.000000157 19 6 0.000000191 -0.000000338 -0.000000104 20 6 -0.000000017 0.000000532 -0.000000025 21 6 -0.000000080 -0.000000353 0.000001068 22 6 0.000000068 -0.000000581 -0.000000375 23 6 -0.000000091 0.000000105 -0.000000178 24 6 0.000000116 -0.000000020 -0.000000203 25 6 -0.000000082 0.000000492 0.000001970 26 6 0.000000179 -0.000000206 -0.000000282 27 6 -0.000000040 0.000000524 -0.000000227 28 6 0.000000020 0.000000063 -0.000000224 29 6 0.000000057 0.000000789 -0.000000043 30 6 0.000000050 0.000000550 -0.000000038 31 6 -0.000000178 0.000000797 0.000000089 32 1 0.000000169 -0.000000451 -0.000000702 33 1 0.000000003 -0.000000417 0.000000414 34 1 0.000000055 -0.000000779 0.000000206 35 1 0.000000062 0.000000622 -0.000000750 36 1 0.000000094 0.000000422 -0.000000896 37 1 0.000000149 0.000000198 -0.000001236 38 1 -0.000000132 0.000000471 0.000000508 39 1 -0.000000051 0.000000808 0.000000105 40 1 0.000000072 -0.000000663 -0.000000337 41 1 -0.000000096 0.000000882 0.000000039 42 1 -0.000000001 -0.000001029 0.000000932 43 1 0.000000117 -0.000000999 -0.000000610 44 1 -0.000000235 0.000000227 0.000001766 45 1 0.000000081 -0.000000551 -0.000000499 46 1 -0.000000120 0.000000642 -0.000000115 47 1 -0.000000001 -0.000000095 -0.000000290 48 1 -0.000000117 0.000001132 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 RMS 0.000000505 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 0.000000062 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= 4.09D-12 DEPred=-1.22D-11 R=-3.35D-01 Trust test=-3.35D-01 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-7.34405114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -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 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.432392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735724 2.573456 2 9 0 -3.567715 -1.080803 1.756220 3 9 0 -7.015166 -1.102647 -1.407334 4 8 0 -0.869542 0.254840 -1.276629 5 7 0 -2.101413 2.039940 0.701063 6 7 0 1.542117 -1.029971 0.243574 7 7 0 -1.792108 2.733226 -0.416281 8 7 0 -3.458187 3.759789 0.705552 9 7 0 8.625537 0.996969 -1.659495 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890935 -1.577609 0.259571 12 6 0 -1.412763 0.801639 1.002534 13 6 0 -3.035296 -0.462271 -0.472183 14 6 0 -0.803686 -2.531192 -0.935103 15 6 0 0.471256 -1.400493 0.875060 16 6 0 -3.968251 -0.876543 0.479094 17 6 0 -3.517115 -0.278007 -1.770391 18 6 0 2.642941 -0.980771 1.068926 19 6 0 -5.306172 -1.098198 0.197457 20 6 0 -4.851312 -0.488153 -2.104648 21 6 0 -3.097133 2.664155 1.352012 22 6 0 2.394492 -1.330960 2.373636 23 6 0 -5.726275 -0.895023 -1.109086 24 6 0 3.935803 -0.567074 0.504064 25 6 0 -2.635850 3.752552 -0.368675 26 6 0 5.120700 -0.612671 1.253621 27 6 0 3.993202 -0.111810 -0.821316 28 6 0 6.326427 -0.211289 0.702670 29 6 0 5.194626 0.291247 -1.382646 30 6 0 6.371501 0.245301 -0.622807 31 6 0 7.614126 0.659708 -1.195124 32 1 0 -1.539169 -2.019394 1.023179 33 1 0 -0.350882 1.020547 1.141932 34 1 0 -1.825742 0.413254 1.933568 35 1 0 -0.142109 -2.116922 -1.697056 36 1 0 -1.792073 -2.691351 -1.373497 37 1 0 -0.407294 -3.498346 -0.614856 38 1 0 -1.043318 1.214376 -1.337373 39 1 0 -2.808359 0.031750 -2.530125 40 1 0 -5.993345 -1.417631 0.971681 41 1 0 -5.213281 -0.341954 -3.116035 42 1 0 -3.514932 2.294110 2.278056 43 1 0 3.077211 -1.367819 3.210357 44 1 0 -2.648512 4.514075 -1.136224 45 1 0 5.107997 -0.972474 2.277394 46 1 0 3.076951 -0.079058 -1.400303 47 1 0 7.237922 -0.251406 1.289576 48 1 0 5.229523 0.643734 -2.408140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623873 4.273436 6.295121 0.000000 5 N 5.083532 3.605889 6.202110 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126956 4.786330 7 N 5.943738 4.734909 6.555642 2.780957 1.350842 8 N 7.164155 4.954517 6.384331 4.786940 2.190603 9 N 9.356669 12.831977 15.783015 9.531730 11.033017 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680467 2.958961 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915307 4.121493 6.391106 2.807659 5.025572 15 C 1.752094 4.146315 7.832277 3.027810 4.299474 16 C 5.225329 1.353957 3.590743 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249370 9.971246 4.400670 5.636391 19 C 6.528651 2.335011 2.344363 4.866962 4.513536 20 C 7.397161 4.111588 2.355019 4.134264 4.671747 21 C 5.965245 3.795991 6.095389 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147146 5.862902 23 C 7.489790 3.592197 1.339141 4.993807 5.003027 24 C 3.981609 7.624604 11.129421 5.190160 6.579005 25 C 7.083940 5.361424 6.620436 4.022215 2.088780 26 C 4.709849 8.715521 12.433825 6.560316 7.713661 27 C 4.973598 8.046745 11.068394 4.897757 6.640180 28 C 6.084225 9.987996 13.536793 7.477759 8.723332 29 C 6.292201 9.408168 12.289125 6.065205 7.786652 30 C 6.770533 10.305645 13.477214 7.270508 8.761485 31 C 8.196129 11.695015 14.736591 8.493715 9.994611 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292275 3.891148 7.444420 2.589354 2.073134 34 H 3.408385 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973272 6.953533 2.516183 5.183565 36 H 4.786383 3.942321 5.459472 3.088768 5.175385 37 H 3.819863 4.631930 7.073286 3.839014 5.939217 38 H 5.213675 4.605513 6.405971 0.977034 2.440562 39 H 6.462997 4.493011 4.499416 2.319490 3.869519 40 H 6.929777 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754749 5.470593 42 H 5.868733 3.415426 6.113239 4.877755 2.132966 43 H 2.449010 6.808226 11.101778 6.192167 6.687863 44 H 8.019495 6.365048 7.119602 4.617957 3.129902 45 H 4.442810 8.692027 12.671435 7.061753 7.970887 46 H 4.898035 7.424198 10.143896 3.962524 5.976734 47 H 6.786613 10.847462 14.530948 8.518959 9.634302 48 H 7.114955 9.884701 12.409024 6.215316 8.084501 6 7 8 9 10 6 N 0.000000 7 N 5.070909 0.000000 8 N 6.939616 2.255696 0.000000 9 N 7.609533 10.634261 12.619153 0.000000 10 C 3.223551 2.977720 4.496188 10.363226 0.000000 11 C 2.493974 4.455580 5.939487 10.043630 1.562500 12 C 3.558388 2.426513 3.608686 10.387108 1.547112 13 C 4.667686 3.429262 4.403600 11.811609 1.535048 14 C 3.024192 5.381473 7.022433 10.093706 2.551651 15 C 1.297229 4.886513 6.488279 8.869278 2.556516 16 C 5.517532 4.309028 4.669799 12.910736 2.578575 17 C 5.497029 3.725155 4.736831 12.209908 2.547212 18 C 1.376750 5.972375 7.734902 6.866382 4.435156 19 C 6.848784 5.234991 5.222380 14.210225 3.868332 20 C 6.832543 4.752536 5.280440 13.565736 3.843193 21 C 6.033062 2.198800 1.322379 12.217597 3.600858 22 C 2.313937 6.467524 7.934235 7.778903 4.814400 23 C 7.394418 5.396466 5.486749 14.486445 4.333887 24 C 2.451910 6.674428 8.569331 5.396371 5.539184 25 C 6.379873 1.324081 1.352869 11.665260 4.125837 26 C 3.741736 7.859422 9.644485 4.833329 6.831503 27 C 2.825744 6.459729 8.534859 4.836368 5.589069 28 C 4.875514 8.708205 10.559742 3.510786 7.926299 29 C 4.210824 7.464019 9.553143 3.513664 6.879909 30 C 5.069505 8.536799 10.523257 2.592375 7.953558 31 C 6.464841 9.663504 11.654149 1.162900 9.269888 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931742 2.727349 4.165240 9.403438 2.158223 34 H 4.035028 3.302301 3.920739 11.067071 2.193609 35 H 2.790004 5.280797 7.162726 9.304265 2.824953 36 H 4.061025 5.508385 6.979656 11.054958 2.766180 37 H 3.260365 6.386676 7.983230 10.143528 3.501704 38 H 3.771068 1.927694 4.060083 9.676662 1.934087 39 H 5.267571 3.577579 4.978972 11.507547 2.704053 40 H 7.580475 6.066831 5.770921 15.048757 4.731674 41 H 7.575998 5.333838 5.874452 13.979525 4.713006 42 H 6.384541 3.228064 2.150396 12.828790 4.008291 43 H 3.357448 7.326755 8.676280 7.751877 5.834318 44 H 7.085313 2.103133 2.148642 11.821507 4.961085 45 H 4.105512 8.282485 9.911837 5.634793 7.129397 46 H 2.441779 5.708326 7.866347 5.657899 4.799471 47 H 5.843156 9.662268 11.438423 3.490120 8.908812 48 H 4.840438 7.591889 9.740698 3.495448 7.202474 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078118 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840871 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430589 5.906456 4.277754 2.220352 19 C 4.441622 4.406378 2.451469 4.858862 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167719 21 C 4.904416 2.535390 3.620228 6.122289 5.429755 22 C 3.914606 4.574176 6.191599 4.755697 2.439139 23 C 5.071456 5.093525 2.798980 5.190299 6.527000 24 C 4.937444 5.543375 7.039905 5.328388 3.582640 25 C 5.643584 3.476210 4.234973 6.569863 6.144497 26 C 6.169197 6.689503 8.337942 6.600726 4.730888 27 C 5.212646 5.777999 7.045885 5.373685 4.116127 28 C 7.358905 7.810954 9.438492 7.674814 5.977203 29 C 6.574463 7.043236 8.314346 6.644262 5.501768 30 C 7.539533 7.971575 9.434573 7.699984 6.305959 31 C 8.913910 9.291640 10.732738 9.006054 7.716909 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112285 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745174 39 H 3.748194 3.875577 2.128540 3.623739 4.939887 40 H 5.154346 5.089975 3.427464 5.639893 6.465346 41 H 5.621765 5.719646 3.427543 5.384585 7.025903 42 H 5.094100 2.876376 3.923200 6.399904 5.613215 43 H 4.949479 5.453522 7.193321 5.796520 3.499383 44 H 6.491990 4.459096 5.035332 7.285576 6.982859 45 H 6.358064 6.876995 8.610093 6.906355 4.863035 46 H 4.554663 5.167861 6.194177 4.613970 3.703122 47 H 8.300484 8.719268 10.425318 8.649513 6.876044 48 H 7.036409 7.468440 8.560281 6.974927 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819229 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749316 4.310696 6.805443 4.513108 4.996267 22 C 6.654342 7.295804 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797608 1.470275 9.262300 9.166515 25 C 4.891065 4.357389 7.234408 5.566048 5.089740 26 C 9.125708 9.157974 2.511752 10.491466 10.523046 27 C 8.103124 7.571870 2.480185 9.406871 8.945055 28 C 10.318573 10.149670 3.780783 11.677294 11.528206 29 C 9.422745 8.738926 3.760231 10.709531 10.101962 30 C 10.458641 9.968727 4.274035 11.783287 11.343956 31 C 11.803157 11.185471 5.703488 13.113490 12.551174 32 H 2.739083 3.840408 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601885 5.471381 5.750680 34 H 2.892993 4.130120 4.760256 4.172764 5.125797 35 H 4.573132 3.844171 4.086318 5.594151 4.999561 36 H 3.385465 2.992913 5.344237 4.165924 3.840261 37 H 4.555326 4.623509 4.298516 5.515394 5.570461 38 H 4.028241 2.921366 4.919090 5.086809 4.241242 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673527 4.796427 7.078575 4.364079 5.360503 43 H 7.572297 8.335507 2.219037 8.912428 9.585644 44 H 5.780115 4.911282 7.940749 6.351336 5.550897 45 H 9.253181 9.552979 2.745354 10.620586 10.891496 46 H 7.335052 6.607439 2.664309 8.594663 7.969995 47 H 11.252821 11.181901 4.657736 12.619986 12.558916 48 H 9.759427 8.818163 4.628111 10.992012 10.148720 21 22 23 24 25 21 C 0.000000 22 C 6.867503 0.000000 23 C 5.063313 8.846822 0.000000 24 C 7.786016 2.540563 9.801304 0.000000 25 C 2.087618 7.659419 5.630176 7.912488 0.000000 26 C 8.847601 3.033576 11.104908 1.402817 9.047158 27 C 7.918471 3.774907 9.755228 1.402567 7.686515 28 C 9.873870 4.416549 12.207276 2.425100 9.858105 29 C 9.047780 4.958021 10.988547 2.425083 8.621202 30 C 9.970245 5.223013 12.161126 2.804000 9.669424 31 C 11.190924 6.628981 13.430968 4.233473 10.738283 32 H 4.946818 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818868 6.134439 4.615526 3.868703 34 H 2.649754 4.587627 5.116980 6.016638 4.136122 35 H 6.394347 4.860310 5.746448 4.886340 6.514144 36 H 6.149230 5.780917 4.332973 6.391115 6.576132 37 H 7.005728 4.634507 5.942484 5.357875 7.589637 38 H 3.681414 5.662937 5.141184 5.599652 3.149107 39 H 4.699354 7.278290 3.375277 7.419476 4.306506 40 H 5.019330 8.504633 2.161953 9.976477 6.308733 41 H 5.786036 9.433601 2.144037 9.841826 5.563822 42 H 1.081225 6.933365 5.151052 8.175994 3.147224 43 H 7.604787 1.080540 9.817459 2.949982 8.465620 44 H 3.132855 8.480297 6.223480 8.477136 1.081300 45 H 9.022503 2.738774 11.351463 2.164044 9.449588 46 H 7.295188 4.034306 8.845756 2.145321 6.955688 47 H 10.738610 5.079314 13.199933 3.408909 10.782988 48 H 9.357032 5.899339 11.139337 3.408915 8.699900 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810714 6.135810 8.077101 7.514723 8.391472 33 H 5.711224 4.899759 6.804177 6.136614 6.993264 34 H 7.054637 6.459504 8.268194 7.765162 8.588251 35 H 6.218233 4.678482 7.157659 5.863350 7.011506 36 H 7.681737 6.358329 8.739063 7.596706 8.708123 37 H 6.509765 5.556584 7.608129 6.806764 7.743837 38 H 6.931555 5.233700 7.778652 6.306042 7.511940 39 H 8.809199 7.014405 9.693006 8.088994 9.378342 40 H 11.146723 10.229913 12.381616 11.560010 12.577644 41 H 11.223116 9.490945 12.155840 10.570247 11.864579 42 H 9.169131 8.471519 10.276731 9.657567 10.504959 43 H 2.928295 4.320994 4.264207 5.322746 5.305435 44 H 9.610179 8.100022 10.308256 8.911107 9.992330 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308633 3.266093 0.000000 34 H 9.947893 2.613180 1.780647 0.000000 35 H 8.253532 3.059570 4.236408 4.734748 0.000000 36 H 9.986891 2.501909 4.709841 4.536120 1.776806 37 H 9.053690 2.480242 4.848699 4.879249 1.774771 38 H 8.676360 4.034271 2.581470 3.457317 3.469740 39 H 10.526384 4.294649 4.527794 4.586462 3.524158 40 H 13.934620 4.494937 6.149072 4.652556 6.469013 41 H 13.009058 5.783252 6.605272 6.127336 5.557050 42 H 11.772433 4.907613 3.594990 2.551402 6.828957 43 H 6.640988 5.149686 4.662027 5.370416 5.916746 44 H 10.962726 6.969927 4.761705 5.188189 7.111028 45 H 4.582913 6.844991 5.921213 7.079209 6.683534 46 H 4.601503 5.562979 4.407055 5.949241 3.821427 47 H 2.673087 8.957347 7.696077 9.110791 8.177100 48 H 2.675443 8.042474 6.624645 8.287359 6.081225 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810022 0.000000 39 H 3.128244 4.679204 2.436521 0.000000 40 H 4.977239 6.168504 6.063164 4.950504 0.000000 41 H 4.501197 6.270265 4.793161 2.503316 4.298256 42 H 6.415365 7.181845 4.510657 5.360608 4.650394 43 H 6.817139 5.595818 6.657953 8.339777 9.342866 44 H 7.260025 8.336293 3.674932 4.696781 7.128556 45 H 7.993404 6.720385 7.462408 9.316083 11.186726 46 H 5.525595 4.944535 4.318975 5.993802 9.470394 47 H 9.725538 8.521666 8.810692 10.751653 13.286367 48 H 7.841944 7.221247 6.389108 8.062069 11.900638 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598372 0.000000 44 H 5.837697 4.163680 9.288345 0.000000 45 H 11.662565 9.220926 2.269539 10.095467 0.000000 46 H 8.469994 7.912975 4.787389 7.344899 4.295206 47 H 13.207954 11.094170 4.716703 11.239924 2.456075 48 H 10.513080 10.057319 6.343997 8.869090 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379707706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2582 209. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 -0.000000037 -0.000000641 -0.000000468 2 9 0.000000153 -0.000000825 -0.000000248 3 9 -0.000000001 0.000000160 -0.000000177 4 8 0.000000033 0.000000443 0.000000151 5 7 -0.000000236 -0.000000272 0.000000613 6 7 0.000000092 0.000000175 -0.000000234 7 7 0.000000053 0.000000337 0.000001382 8 7 0.000000056 -0.000000140 0.000001782 9 7 -0.000000114 0.000001042 0.000000151 10 6 0.000000050 0.000000001 0.000000018 11 6 0.000000122 -0.000000168 -0.000000549 12 6 0.000000022 -0.000000470 0.000000356 13 6 0.000000016 -0.000000013 -0.000000018 14 6 0.000000064 0.000000320 -0.000000897 15 6 0.000000283 -0.000000482 -0.000000578 16 6 0.000000068 -0.000000399 -0.000000098 17 6 -0.000000116 0.000000492 -0.000000084 18 6 0.000000043 -0.000000162 -0.000000582 19 6 -0.000000084 -0.000000346 -0.000000338 20 6 -0.000000077 0.000000519 0.000000020 21 6 -0.000000147 -0.000000916 0.000001148 22 6 0.000000143 -0.000000957 -0.000000660 23 6 0.000000119 0.000000129 -0.000000078 24 6 -0.000000049 0.000000039 -0.000000394 25 6 -0.000000366 -0.000000490 0.000001053 26 6 -0.000000012 -0.000000213 -0.000000364 27 6 0.000000006 0.000000491 -0.000000059 28 6 0.000000047 0.000000079 -0.000000303 29 6 -0.000000101 0.000000741 0.000000070 30 6 -0.000000070 0.000000556 -0.000000102 31 6 -0.000000094 0.000000797 0.000000091 32 1 0.000000080 -0.000000464 -0.000000628 33 1 -0.000000046 -0.000000462 0.000000431 34 1 0.000000002 -0.000000837 0.000000276 35 1 0.000000046 0.000000607 -0.000000733 36 1 0.000000086 0.000000403 -0.000000913 37 1 0.000000157 0.000000207 -0.000001246 38 1 -0.000000073 0.000000423 0.000000518 39 1 -0.000000104 0.000000765 0.000000151 40 1 0.000000121 -0.000000663 -0.000000294 41 1 -0.000000054 0.000000881 0.000000084 42 1 -0.000000107 -0.000001017 0.000001031 43 1 0.000000205 -0.000001063 -0.000000508 44 1 -0.000000284 0.000000328 0.000001776 45 1 0.000000123 -0.000000629 -0.000000433 46 1 0.000000028 0.000000685 -0.000000042 47 1 0.000000071 -0.000000141 -0.000000235 48 1 -0.000000115 0.000001148 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001782 RMS 0.000000504 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 0.000000061 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= -2.41D-11 DEPred=-1.43D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-7.44703922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 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0.00000 -3.13571 D102 0.01444 0.00000 0.00000 0.00001 0.00001 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00506 D104 -3.12797 0.00000 0.00000 0.00001 0.00001 -3.12796 D105 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00305 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D108 3.13934 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00078 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.440889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735704 2.573464 2 9 0 -3.567712 -1.080804 1.756221 3 9 0 -7.015166 -1.102657 -1.407331 4 8 0 -0.869541 0.254838 -1.276630 5 7 0 -2.101416 2.039942 0.701055 6 7 0 1.542117 -1.029966 0.243577 7 7 0 -1.792109 2.733225 -0.416291 8 7 0 -3.458188 3.759793 0.705538 9 7 0 8.625539 0.996965 -1.659494 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890934 -1.577607 0.259575 12 6 0 -1.412766 0.801643 1.002531 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803684 -2.531193 -0.935096 15 6 0 0.471256 -1.400486 0.875064 16 6 0 -3.968249 -0.876546 0.479096 17 6 0 -3.517116 -0.278012 -1.770391 18 6 0 2.642941 -0.980765 1.068929 19 6 0 -5.306170 -1.098204 0.197460 20 6 0 -4.851313 -0.488161 -2.104647 21 6 0 -3.097136 2.664159 1.352001 22 6 0 2.394492 -1.330949 2.373640 23 6 0 -5.726275 -0.895031 -1.109084 24 6 0 3.935804 -0.567073 0.504065 25 6 0 -2.635853 3.752548 -0.368691 26 6 0 5.120707 -0.612712 1.253608 27 6 0 3.993196 -0.111769 -0.821302 28 6 0 6.326435 -0.211331 0.702657 29 6 0 5.194621 0.291287 -1.382632 30 6 0 6.371502 0.245299 -0.622805 31 6 0 7.614128 0.659705 -1.195123 32 1 0 -1.539167 -2.019390 1.023185 33 1 0 -0.350886 1.020551 1.141931 34 1 0 -1.825748 0.413260 1.933565 35 1 0 -0.142107 -2.116924 -1.697050 36 1 0 -1.792070 -2.691356 -1.373489 37 1 0 -0.407289 -3.498345 -0.614846 38 1 0 -1.043316 1.214373 -1.337376 39 1 0 -2.808362 0.031745 -2.530126 40 1 0 -5.993342 -1.417637 0.971685 41 1 0 -5.213283 -0.341963 -3.116034 42 1 0 -3.514936 2.294118 2.278046 43 1 0 3.077212 -1.367802 3.210361 44 1 0 -2.648514 4.514070 -1.136243 45 1 0 5.108009 -0.972551 2.277369 46 1 0 3.076940 -0.078986 -1.400279 47 1 0 7.237935 -0.251482 1.289552 48 1 0 5.229512 0.643804 -2.408115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434414 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623869 4.273435 6.295123 0.000000 5 N 5.083525 3.605892 6.202109 2.935192 0.000000 6 N 2.562773 5.329261 8.715381 3.126954 4.786329 7 N 5.943729 4.734912 6.555645 2.780956 1.350842 8 N 7.164147 4.954524 6.384334 4.786940 2.190602 9 N 9.356668 12.831975 15.783017 9.531730 11.033021 10 C 3.868394 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364776 2.391283 3.840160 12 C 3.680461 2.958960 6.389106 2.405964 1.448624 13 C 5.015972 2.373148 4.138111 2.419065 2.917140 14 C 3.915309 4.121489 6.391106 2.807659 5.025572 15 C 1.752094 4.146311 7.832276 3.027808 4.299472 16 C 5.225325 1.353957 3.590743 3.736923 3.469904 17 C 6.255215 3.617185 3.612230 2.745429 3.672215 18 C 2.539673 6.249367 9.971246 4.400669 5.636392 19 C 6.528647 2.335011 2.344363 4.866964 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671745 21 C 5.965238 3.795996 6.095389 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147145 5.862903 23 C 7.489787 3.592197 1.339141 4.993809 5.003026 24 C 3.981608 7.624602 11.129421 5.190159 6.579008 25 C 7.083932 5.361428 6.620436 4.022212 2.088780 26 C 4.709848 8.715524 12.433827 6.560322 7.713685 27 C 4.973598 8.046737 11.068393 4.897748 6.640160 28 C 6.084225 9.987999 13.536795 7.477765 8.723354 29 C 6.292200 9.408161 12.289124 6.065198 7.786635 30 C 6.770533 10.305643 13.477216 7.270508 8.761489 31 C 8.196128 11.695013 14.736593 8.493715 9.994615 32 H 2.772039 2.352292 6.060888 3.302977 4.110726 33 H 3.292265 3.891146 7.444419 2.589355 2.073134 34 H 3.408380 2.301763 6.355285 3.353323 2.059409 35 H 4.377551 4.973268 6.953532 2.516181 5.183564 36 H 4.786385 3.942318 5.459472 3.088769 5.175385 37 H 3.819868 4.631926 7.073287 3.839013 5.939216 38 H 5.213668 4.605514 6.405975 0.977035 2.440562 39 H 6.462997 4.493011 4.499415 2.319493 3.869517 40 H 6.929772 2.571504 2.608266 5.839985 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470590 42 H 5.868727 3.415434 6.113239 4.877755 2.132966 43 H 2.449010 6.808223 11.101777 6.192165 6.687863 44 H 8.019487 6.365051 7.119603 4.617955 3.129902 45 H 4.442810 8.692034 12.671437 7.061764 7.970928 46 H 4.898034 7.424186 10.143893 3.962505 5.976691 47 H 6.786612 10.847468 14.530952 8.518969 9.634336 48 H 7.114954 9.884691 12.409022 6.215304 8.084469 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609533 10.634262 12.619154 0.000000 10 C 3.223550 2.977719 4.496188 10.363227 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387112 1.547111 13 C 4.667686 3.429264 4.403602 11.811610 1.535048 14 C 3.024191 5.381471 7.022433 10.093705 2.551651 15 C 1.297229 4.886510 6.488278 8.869277 2.556515 16 C 5.517530 4.309031 4.669805 12.910736 2.578574 17 C 5.497030 3.725156 4.736831 12.209911 2.547213 18 C 1.376749 5.972375 7.734902 6.866381 4.435157 19 C 6.848782 5.234994 5.222386 14.210226 3.868332 20 C 6.832543 4.752537 5.280440 13.565739 3.843193 21 C 6.033061 2.198800 1.322379 12.217600 3.600858 22 C 2.313936 6.467522 7.934234 7.778901 4.814400 23 C 7.394418 5.396468 5.486753 14.486447 4.333887 24 C 2.451909 6.674429 8.569333 5.396371 5.539185 25 C 6.379870 1.324081 1.352869 11.665263 4.125835 26 C 3.741734 7.859445 9.644512 4.833329 6.831511 27 C 2.825746 6.459704 8.534832 4.836368 5.589062 28 C 4.875512 8.708227 10.559767 3.510786 7.926306 29 C 4.210825 7.463998 9.553119 3.513664 6.879904 30 C 5.069505 8.536800 10.523258 2.592375 7.953560 31 C 6.464840 9.663506 11.654151 1.162900 9.269889 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931743 2.727349 4.165239 9.403443 2.158223 34 H 4.035030 3.302301 3.920739 11.067076 2.193609 35 H 2.790004 5.280795 7.162724 9.304264 2.824951 36 H 4.061025 5.508385 6.979658 11.054957 2.766180 37 H 3.260364 6.386675 7.983231 10.143524 3.501704 38 H 3.771065 1.927693 4.060082 9.676661 1.934087 39 H 5.267573 3.577578 4.978970 11.507551 2.704054 40 H 7.580472 6.066835 5.770929 15.048756 4.731673 41 H 7.575999 5.333838 5.874451 13.979529 4.713006 42 H 6.384542 3.228064 2.150396 12.828794 4.008292 43 H 3.357448 7.326753 8.676279 7.751874 5.834318 44 H 7.085310 2.103133 2.148642 11.821510 4.961084 45 H 4.105508 8.282524 9.911885 5.634794 7.129409 46 H 2.441784 5.708275 7.866295 5.657898 4.799456 47 H 5.843154 9.662301 11.438464 3.490120 8.908822 48 H 4.840440 7.591851 9.740655 3.495447 7.202464 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163786 3.101741 1.395333 3.840868 4.487818 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674172 4.430591 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739308 4.810587 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543378 7.039905 5.328385 3.582639 25 C 5.643582 3.476210 4.234972 6.569860 6.144495 26 C 6.169194 6.689522 8.337947 6.600712 4.730885 27 C 5.212648 5.777985 7.045881 5.373696 4.116127 28 C 7.358903 7.810971 9.438497 7.674802 5.977201 29 C 6.574464 7.043225 8.314342 6.644271 5.501768 30 C 7.539533 7.971578 9.434574 7.699982 6.305959 31 C 8.913909 9.291643 10.732739 9.006053 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441655 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745171 39 H 3.748196 3.875577 2.128540 3.623741 4.939889 40 H 5.154343 5.089973 3.427464 5.639891 6.465343 41 H 5.621766 5.719645 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613215 43 H 4.949478 5.453522 7.193321 5.796520 3.499383 44 H 6.491989 4.459096 5.035332 7.285573 6.982857 45 H 6.358058 6.877026 8.610101 6.906331 4.863030 46 H 4.554668 5.167829 6.194166 4.613995 3.703125 47 H 8.300480 8.719294 10.425326 8.649495 6.876042 48 H 7.036412 7.468418 8.560274 6.974944 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819230 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310695 6.805445 4.513111 4.996266 22 C 6.654341 7.295805 1.373546 8.005631 8.559616 23 C 2.369242 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797609 1.470274 9.262299 9.166516 25 C 4.891067 4.357385 7.234409 5.566050 5.089737 26 C 9.125711 9.157979 2.511752 10.491469 10.523050 27 C 8.103118 7.571868 2.480184 9.406867 8.945054 28 C 10.318576 10.149675 3.780782 11.677297 11.528211 29 C 9.422741 8.738925 3.760231 10.709528 10.101961 30 C 10.458641 9.968729 4.274034 11.783287 11.343958 31 C 11.803157 11.185474 5.703488 13.113490 12.551177 32 H 2.739081 3.840409 4.309392 3.964936 4.806069 33 H 4.138073 4.493651 3.601887 5.471379 5.750680 34 H 2.892990 4.130118 4.760260 4.172759 5.125793 35 H 4.573129 3.844172 4.086317 5.594149 4.999562 36 H 3.385463 2.992915 5.344235 4.165923 3.840263 37 H 4.555324 4.623511 4.298513 5.515393 5.570464 38 H 4.028244 2.921370 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673530 4.796426 7.078578 4.364081 5.360502 43 H 7.572296 8.335508 2.219036 8.912427 9.585644 44 H 5.780117 4.911279 7.940748 6.351339 5.550895 45 H 9.253187 9.552985 2.745352 10.620591 10.891501 46 H 7.335042 6.607433 2.664310 8.594656 7.969991 47 H 11.252827 11.181908 4.657736 12.619991 12.558922 48 H 9.759419 8.818159 4.628111 10.992007 10.148718 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063313 8.846821 0.000000 24 C 7.786019 2.540563 9.801304 0.000000 25 C 2.087619 7.659419 5.630176 7.912490 0.000000 26 C 8.847627 3.033577 11.104910 1.402817 9.047186 27 C 7.918449 3.774905 9.755226 1.402566 7.686488 28 C 9.873894 4.416549 12.207279 2.425100 9.858131 29 C 9.047760 4.958019 10.988546 2.425083 8.621179 30 C 9.970248 5.223012 12.161128 2.803999 9.669427 31 C 11.190927 6.628980 13.430970 4.233473 10.738286 32 H 4.946819 4.215609 4.831420 5.688059 6.037823 33 H 3.207409 3.818868 6.134438 4.615531 3.868703 34 H 2.649753 4.587630 5.116976 6.016643 4.136121 35 H 6.394346 4.860310 5.746447 4.886338 6.514139 36 H 6.149230 5.780916 4.332974 6.391113 6.576130 37 H 7.005728 4.634505 5.942485 5.357870 7.589635 38 H 3.681413 5.662934 5.141187 5.599651 3.149104 39 H 4.699352 7.278292 3.375277 7.419479 4.306500 40 H 5.019333 8.504630 2.161953 9.976475 6.308736 41 H 5.786034 9.433602 2.144037 9.841828 5.563818 42 H 1.081225 6.933368 5.151052 8.175998 3.147224 43 H 7.604787 1.080540 9.817458 2.949981 8.465620 44 H 3.132856 8.480296 6.223481 8.477137 1.081300 45 H 9.022548 2.738776 11.351466 2.164044 9.449635 46 H 7.295143 4.034304 8.845751 2.145321 6.955634 47 H 10.738648 5.079315 13.199937 3.408909 10.783030 48 H 9.356996 5.899336 11.139334 3.408914 8.699857 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810710 6.135812 8.077098 7.514724 8.391471 33 H 5.711247 4.899743 6.804198 6.136602 6.993269 34 H 7.054658 6.459493 8.268212 7.765154 8.588256 35 H 6.218220 4.678495 7.157648 5.863361 7.011505 36 H 7.681725 6.358340 8.739052 7.596716 8.708121 37 H 6.509742 5.556599 7.608109 6.806776 7.743833 38 H 6.931567 5.233683 7.778663 6.306028 7.511940 39 H 8.809205 7.014404 9.693012 8.088994 9.378346 40 H 11.146724 10.229908 12.381617 11.560005 12.577643 41 H 11.223120 9.490945 12.155845 10.570248 11.864582 42 H 9.169159 8.471499 10.276756 9.657550 10.504963 43 H 2.928296 4.320990 4.264207 5.322742 5.305432 44 H 9.610207 8.099993 10.308283 8.911081 9.992333 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308638 3.266092 0.000000 34 H 9.947898 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236408 4.734748 0.000000 36 H 9.986890 2.501908 4.709841 4.536119 1.776806 37 H 9.053686 2.480243 4.848698 4.879250 1.774771 38 H 8.676360 4.034271 2.581471 3.457316 3.469738 39 H 10.526388 4.294651 4.527796 4.586461 3.524160 40 H 13.934620 4.494933 6.149069 4.652551 6.469010 41 H 13.009062 5.783253 6.605272 6.127332 5.557052 42 H 11.772437 4.907616 3.594989 2.551402 6.828957 43 H 6.640985 5.149686 4.662026 5.370419 5.916746 44 H 10.962728 6.969926 4.761706 5.188189 7.111024 45 H 4.582913 6.844984 5.921251 7.079242 6.683511 46 H 4.601502 5.562984 4.407018 5.949216 3.821457 47 H 2.673087 8.957342 7.696107 9.110817 8.177083 48 H 2.675442 8.042478 6.624621 8.287341 6.081244 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128248 4.679208 2.436524 0.000000 40 H 4.977237 6.168502 6.063167 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510658 5.360607 4.650398 43 H 6.817139 5.595817 6.657950 8.339778 9.342863 44 H 7.260023 8.336291 3.674930 4.696775 7.128560 45 H 7.993382 6.720347 7.462427 9.316091 11.186729 46 H 5.525618 4.944570 4.318940 5.993796 9.470386 47 H 9.725522 8.521637 8.810710 10.751662 13.286370 48 H 7.841962 7.221270 6.389085 8.062067 11.900632 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478927 7.598374 0.000000 44 H 5.837694 4.163681 9.288343 0.000000 45 H 11.662569 9.220972 2.269546 10.095514 0.000000 46 H 8.469992 7.912934 4.787384 7.344842 4.295206 47 H 13.207960 11.094208 4.716704 11.239967 2.456075 48 H 10.513080 10.057287 6.343992 8.869043 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382374594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2281 79. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000286 -0.000001218 -0.000000721 2 9 0.000000049 -0.000000839 -0.000000250 3 9 0.000000016 0.000000162 -0.000000159 4 8 -0.000000159 0.000000439 0.000000170 5 7 0.000000062 -0.000000398 0.000001010 6 7 0.000000032 -0.000000246 -0.000000449 7 7 -0.000000416 -0.000000245 0.000000874 8 7 -0.000000501 -0.000000663 0.000001287 9 7 -0.000000062 0.000001047 0.000000146 10 6 -0.000000049 -0.000000038 -0.000000031 11 6 0.000000036 -0.000000138 -0.000000487 12 6 -0.000000066 -0.000000366 0.000000382 13 6 -0.000000012 0.000000047 -0.000000109 14 6 0.000000146 0.000000279 -0.000000867 15 6 0.000000022 -0.000000072 -0.000000495 16 6 0.000000055 -0.000000353 -0.000000284 17 6 0.000000049 0.000000449 0.000000179 18 6 0.000000025 -0.000000343 -0.000000357 19 6 0.000000189 -0.000000344 -0.000000081 20 6 0.000000008 0.000000536 -0.000000024 21 6 0.000000027 -0.000000510 0.000001096 22 6 0.000000182 -0.000000537 -0.000000414 23 6 -0.000000104 0.000000109 -0.000000206 24 6 0.000000116 -0.000000024 -0.000000177 25 6 0.000000084 0.000000425 0.000001871 26 6 0.000000075 -0.000000218 -0.000000311 27 6 -0.000000081 0.000000489 -0.000000142 28 6 0.000000015 0.000000021 -0.000000114 29 6 -0.000000062 0.000000785 -0.000000083 30 6 0.000000020 0.000000548 -0.000000043 31 6 -0.000000063 0.000000833 0.000000041 32 1 0.000000165 -0.000000460 -0.000000692 33 1 -0.000000015 -0.000000431 0.000000417 34 1 0.000000061 -0.000000787 0.000000212 35 1 0.000000041 0.000000610 -0.000000724 36 1 0.000000102 0.000000422 -0.000000889 37 1 0.000000144 0.000000207 -0.000001237 38 1 -0.000000122 0.000000412 0.000000507 39 1 -0.000000066 0.000000801 0.000000122 40 1 0.000000061 -0.000000667 -0.000000330 41 1 -0.000000101 0.000000881 0.000000042 42 1 -0.000000018 -0.000001016 0.000000945 43 1 0.000000118 -0.000001002 -0.000000580 44 1 -0.000000256 0.000000258 0.000001764 45 1 0.000000101 -0.000000552 -0.000000516 46 1 -0.000000074 0.000000655 -0.000000094 47 1 0.000000035 -0.000000101 -0.000000290 48 1 -0.000000096 0.000001153 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001871 RMS 0.000000502 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 0.000000055 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -5.91D-12 DEPred=-1.44D-11 R= 4.10D-01 Trust test= 4.10D-01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-6.38472311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 0.00000 0.00000 0.00000 0.00000 2.25229 A60 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 0.00000 0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07318 -0.00000 0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A73 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00645 0.00000 0.00000 0.00001 0.00001 0.00646 D2 3.12352 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00001 -0.00001 -0.00456 D4 3.13224 -0.00000 0.00000 -0.00000 -0.00000 3.13224 D5 -2.78680 -0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 -0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00073 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99325 0.00000 0.00000 0.00000 0.00000 -0.99324 D11 1.09056 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-0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.840682D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735719 2.573459 2 9 0 -3.567716 -1.080802 1.756221 3 9 0 -7.015165 -1.102650 -1.407336 4 8 0 -0.869542 0.254838 -1.276629 5 7 0 -2.101413 2.039941 0.701060 6 7 0 1.542117 -1.029971 0.243576 7 7 0 -1.792108 2.733225 -0.416286 8 7 0 -3.458187 3.759791 0.705545 9 7 0 8.625536 0.996971 -1.659495 10 6 0 -1.554068 -0.222828 -0.148141 11 6 0 -0.890935 -1.577609 0.259574 12 6 0 -1.412764 0.801641 1.002533 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803686 -2.531194 -0.935098 15 6 0 0.471256 -1.400491 0.875062 16 6 0 -3.968251 -0.876543 0.479095 17 6 0 -3.517114 -0.278010 -1.770391 18 6 0 2.642941 -0.980769 1.068927 19 6 0 -5.306172 -1.098199 0.197457 20 6 0 -4.851311 -0.488157 -2.104649 21 6 0 -3.097133 2.664158 1.352006 22 6 0 2.394493 -1.330956 2.373638 23 6 0 -5.726275 -0.895026 -1.109087 24 6 0 3.935803 -0.567074 0.504064 25 6 0 -2.635850 3.752551 -0.368682 26 6 0 5.120703 -0.612691 1.253614 27 6 0 3.993198 -0.111790 -0.821309 28 6 0 6.326431 -0.211309 0.702663 29 6 0 5.194622 0.291268 -1.382640 30 6 0 6.371500 0.245302 -0.622806 31 6 0 7.614125 0.659710 -1.195125 32 1 0 -1.539168 -2.019392 1.023184 33 1 0 -0.350883 1.020549 1.141932 34 1 0 -1.825745 0.413257 1.933567 35 1 0 -0.142109 -2.116926 -1.697051 36 1 0 -1.792073 -2.691355 -1.373491 37 1 0 -0.407294 -3.498348 -0.614848 38 1 0 -1.043317 1.214373 -1.337374 39 1 0 -2.808358 0.031746 -2.530125 40 1 0 -5.993345 -1.417631 0.971681 41 1 0 -5.213279 -0.341959 -3.116036 42 1 0 -3.514933 2.294115 2.278051 43 1 0 3.077213 -1.367812 3.210359 44 1 0 -2.648511 4.514073 -1.136233 45 1 0 5.108004 -0.972513 2.277381 46 1 0 3.076945 -0.079023 -1.400291 47 1 0 7.237928 -0.251442 1.289563 48 1 0 5.229516 0.643771 -2.408128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623872 4.273436 6.295121 0.000000 5 N 5.083533 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126955 4.786331 7 N 5.943738 4.734909 6.555642 2.780957 1.350842 8 N 7.164156 4.954519 6.384332 4.786940 2.190603 9 N 9.356668 12.831978 15.783014 9.531729 11.033017 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680468 2.958962 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121491 6.391104 2.807660 5.025572 15 C 1.752094 4.146316 7.832277 3.027809 4.299474 16 C 5.225331 1.353957 3.590743 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249371 9.971246 4.400669 5.636392 19 C 6.528653 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134264 4.671747 21 C 5.965246 3.795992 6.095391 4.204368 1.343442 22 C 1.713746 5.999309 10.143449 5.147146 5.862903 23 C 7.489791 3.592197 1.339141 4.993807 5.003027 24 C 3.981608 7.624605 11.129421 5.190159 6.579006 25 C 7.083940 5.361426 6.620437 4.022214 2.088780 26 C 4.709848 8.715525 12.433826 6.560318 7.713673 27 C 4.973598 8.046743 11.068392 4.897752 6.640169 28 C 6.084225 9.988000 13.536793 7.477761 8.723341 29 C 6.292201 9.408166 12.289123 6.065200 7.786642 30 C 6.770533 10.305646 13.477213 7.270507 8.761485 31 C 8.196128 11.695016 14.736590 8.493714 9.994611 32 H 2.772039 2.352297 6.060890 3.302977 4.110726 33 H 3.292274 3.891148 7.444420 2.589354 2.073134 34 H 3.408387 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973271 6.953531 2.516183 5.183565 36 H 4.786382 3.942319 5.459470 3.088769 5.175385 37 H 3.819863 4.631929 7.073285 3.839014 5.939217 38 H 5.213674 4.605513 6.405971 0.977034 2.440562 39 H 6.462997 4.493011 4.499416 2.319490 3.869519 40 H 6.929779 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754749 5.470592 42 H 5.868735 3.415429 6.113241 4.877755 2.132966 43 H 2.449010 6.808228 11.101779 6.192166 6.687864 44 H 8.019495 6.365049 7.119603 4.617957 3.129902 45 H 4.442810 8.692033 12.671436 7.061758 7.970907 46 H 4.898034 7.424193 10.143892 3.962513 5.976711 47 H 6.786612 10.847467 14.530949 8.518963 9.634317 48 H 7.114955 9.884697 12.409021 6.215309 8.084483 6 7 8 9 10 6 N 0.000000 7 N 5.070909 0.000000 8 N 6.939616 2.255696 0.000000 9 N 7.609534 10.634259 12.619151 0.000000 10 C 3.223551 2.977720 4.496188 10.363226 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562501 12 C 3.558390 2.426513 3.608685 10.387108 1.547112 13 C 4.667686 3.429262 4.403601 11.811609 1.535048 14 C 3.024191 5.381472 7.022434 10.093708 2.551651 15 C 1.297229 4.886513 6.488280 8.869277 2.556516 16 C 5.517532 4.309029 4.669801 12.910736 2.578575 17 C 5.497028 3.725155 4.736832 12.209907 2.547212 18 C 1.376750 5.972376 7.734903 6.866381 4.435157 19 C 6.848784 5.234991 5.222382 14.210225 3.868332 20 C 6.832542 4.752535 5.280441 13.565735 3.843193 21 C 6.033063 2.198800 1.322379 12.217595 3.600858 22 C 2.313937 6.467524 7.934236 7.778902 4.814400 23 C 7.394418 5.396466 5.486751 14.486444 4.333887 24 C 2.451910 6.674428 8.569332 5.396371 5.539184 25 C 6.379873 1.324081 1.352869 11.665257 4.125837 26 C 3.741735 7.859433 9.644498 4.833329 6.831507 27 C 2.825745 6.459716 8.534844 4.836368 5.589065 28 C 4.875513 8.708215 10.559753 3.510786 7.926302 29 C 4.210825 7.464007 9.553129 3.513664 6.879906 30 C 5.069505 8.536798 10.523256 2.592375 7.953558 31 C 6.464841 9.663503 11.654147 1.162900 9.269888 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931744 2.727349 4.165239 9.403439 2.158223 34 H 4.035030 3.302301 3.920739 11.067072 2.193609 35 H 2.790004 5.280797 7.162726 9.304266 2.824952 36 H 4.061025 5.508385 6.979657 11.054960 2.766180 37 H 3.260365 6.386676 7.983230 10.143530 3.501704 38 H 3.771067 1.927693 4.060083 9.676660 1.934087 39 H 5.267570 3.577578 4.978972 11.507545 2.704053 40 H 7.580475 6.066832 5.770924 15.048757 4.731674 41 H 7.575997 5.333837 5.874453 13.979523 4.713006 42 H 6.384543 3.228064 2.150396 12.828790 4.008292 43 H 3.357448 7.326755 8.676281 7.751875 5.834318 44 H 7.085312 2.103133 2.148642 11.821504 4.961085 45 H 4.105510 8.282504 9.911861 5.634793 7.129403 46 H 2.441781 5.708299 7.866320 5.657899 4.799462 47 H 5.843155 9.662283 11.438442 3.490120 8.908816 48 H 4.840439 7.591868 9.740674 3.495448 7.202468 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430591 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810588 2.442033 4.682426 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429756 22 C 3.914606 4.574178 6.191600 4.755697 2.439139 23 C 5.071456 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543376 7.039905 5.328387 3.582640 25 C 5.643584 3.476210 4.234974 6.569863 6.144497 26 C 6.169196 6.689512 8.337944 6.600720 4.730886 27 C 5.212647 5.777991 7.045882 5.373692 4.116127 28 C 7.358904 7.810962 9.438494 7.674809 5.977202 29 C 6.574464 7.043229 8.314343 6.644268 5.501768 30 C 7.539533 7.971575 9.434572 7.699984 6.305959 31 C 8.913910 9.291640 10.732738 9.006055 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154346 5.089975 3.427464 5.639892 6.465346 41 H 5.621765 5.719646 3.427543 5.384585 7.025902 42 H 5.094100 2.876376 3.923201 6.399905 5.613216 43 H 4.949479 5.453523 7.193321 5.796520 3.499384 44 H 6.491990 4.459096 5.035333 7.285576 6.982859 45 H 6.358062 6.877010 8.610097 6.906344 4.863033 46 H 4.554666 5.167844 6.194170 4.613984 3.703123 47 H 8.300482 8.719280 10.425321 8.649505 6.876043 48 H 7.036411 7.468428 8.560276 6.974937 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749318 4.310696 6.805445 4.513110 4.996268 22 C 6.654344 7.295804 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262300 9.166514 25 C 4.891066 4.357389 7.234409 5.566050 5.089740 26 C 9.125710 9.157975 2.511752 10.491468 10.523046 27 C 8.103121 7.571867 2.480184 9.406868 8.945052 28 C 10.318575 10.149671 3.780783 11.677296 11.528207 29 C 9.422743 8.738923 3.760231 10.709528 10.101959 30 C 10.458641 9.968726 4.274034 11.783287 11.343955 31 C 11.803157 11.185470 5.703488 13.113489 12.551172 32 H 2.739084 3.840409 4.309393 3.964938 4.806070 33 H 4.138074 4.493650 3.601887 5.471381 5.750680 34 H 2.892993 4.130120 4.760259 4.172763 5.125796 35 H 4.573130 3.844170 4.086318 5.594149 4.999560 36 H 3.385464 2.992913 5.344236 4.165922 3.840261 37 H 4.555325 4.623509 4.298515 5.515393 5.570461 38 H 4.028242 2.921367 4.919089 5.086809 4.241242 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673529 4.796428 7.078577 4.364081 5.360504 43 H 7.572298 8.335507 2.219037 8.912430 9.585644 44 H 5.780116 4.911282 7.940748 6.351337 5.550898 45 H 9.253185 9.552981 2.745353 10.620590 10.891498 46 H 7.335047 6.607433 2.664309 8.594659 7.969990 47 H 11.252824 11.181903 4.657736 12.619989 12.558917 48 H 9.759422 8.818158 4.628111 10.992008 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786017 2.540563 9.801304 0.000000 25 C 2.087618 7.659419 5.630178 7.912488 0.000000 26 C 8.847613 3.033576 11.104909 1.402817 9.047170 27 C 7.918459 3.774906 9.755226 1.402567 7.686500 28 C 9.873880 4.416549 12.207277 2.425100 9.858115 29 C 9.047768 4.958019 10.988545 2.425083 8.621188 30 C 9.970245 5.223012 12.161126 2.803999 9.669422 31 C 11.190923 6.628980 13.430967 4.233473 10.738280 32 H 4.946819 4.215609 4.831422 5.688060 6.037825 33 H 3.207409 3.818869 6.134439 4.615528 3.868703 34 H 2.649754 4.587630 5.116980 6.016640 4.136121 35 H 6.394347 4.860310 5.746446 4.886340 6.514143 36 H 6.149230 5.780916 4.332972 6.391115 6.576132 37 H 7.005728 4.634506 5.942484 5.357875 7.589637 38 H 3.681414 5.662936 5.141184 5.599651 3.149106 39 H 4.699354 7.278290 3.375277 7.419474 4.306505 40 H 5.019332 8.504635 2.161953 9.976477 6.308735 41 H 5.786037 9.433601 2.144037 9.841825 5.563822 42 H 1.081225 6.933367 5.151054 8.175995 3.147224 43 H 7.604788 1.080540 9.817460 2.949981 8.465620 44 H 3.132855 8.480297 6.223481 8.477135 1.081300 45 H 9.022525 2.738775 11.351465 2.164044 9.449610 46 H 7.295164 4.034305 8.845752 2.145321 6.955659 47 H 10.738627 5.079314 13.199935 3.408909 10.783006 48 H 9.357011 5.899338 11.139333 3.408915 8.699875 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135812 8.077100 7.514724 8.391472 33 H 5.711235 4.899750 6.804186 6.136607 6.993265 34 H 7.054647 6.459498 8.268202 7.765157 8.588252 35 H 6.218227 4.678489 7.157654 5.863357 7.011507 36 H 7.681732 6.358335 8.739059 7.596712 8.708123 37 H 6.509756 5.556593 7.608121 6.806773 7.743838 38 H 6.931560 5.233691 7.778657 6.306033 7.511939 39 H 8.809200 7.014401 9.693006 8.088991 9.378341 40 H 11.146725 10.229911 12.381618 11.560007 12.577644 41 H 11.223116 9.490942 12.155840 10.570244 11.864577 42 H 9.169144 8.471508 10.276742 9.657557 10.504960 43 H 2.928295 4.320992 4.264206 5.322744 5.305433 44 H 9.610191 8.100005 10.308266 8.911091 9.992328 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308634 3.266093 0.000000 34 H 9.947894 2.613179 1.780647 0.000000 35 H 8.253533 3.059570 4.236409 4.734749 0.000000 36 H 9.986892 2.501908 4.709841 4.536120 1.776806 37 H 9.053691 2.480242 4.848699 4.879250 1.774771 38 H 8.676358 4.034271 2.581471 3.457317 3.469740 39 H 10.526382 4.294650 4.527794 4.586462 3.524157 40 H 13.934620 4.494937 6.149071 4.652555 6.469011 41 H 13.009057 5.783253 6.605272 6.127335 5.557048 42 H 11.772433 4.907614 3.594989 2.551402 6.828957 43 H 6.640987 5.149686 4.662027 5.370418 5.916746 44 H 10.962723 6.969927 4.761705 5.188189 7.111027 45 H 4.582913 6.844988 5.921232 7.079225 6.683523 46 H 4.601503 5.562982 4.407035 5.949228 3.821443 47 H 2.673087 8.957345 7.696091 9.110803 8.177093 48 H 2.675443 8.042476 6.624631 8.287349 6.081236 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128245 4.679205 2.436521 0.000000 40 H 4.977237 6.168502 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793161 2.503316 4.298257 42 H 6.415365 7.181846 4.510657 5.360608 4.650396 43 H 6.817140 5.595818 6.657952 8.339776 9.342868 44 H 7.260025 8.336293 3.674932 4.696780 7.128557 45 H 7.993394 6.720367 7.462417 9.316085 11.186730 46 H 5.525607 4.944555 4.318957 5.993796 9.470390 47 H 9.725531 8.521654 8.810700 10.751655 13.286370 48 H 7.841954 7.221262 6.389095 8.062064 11.900634 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478927 7.598374 0.000000 44 H 5.837697 4.163680 9.288344 0.000000 45 H 11.662565 9.220948 2.269542 10.095489 0.000000 46 H 8.469990 7.912954 4.787386 7.344869 4.295206 47 H 13.207955 11.094187 4.716703 11.239942 2.456075 48 H 10.513076 10.057301 6.343994 8.869062 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379735838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2959. Iteration 1 A*A^-1 deviation from orthogonality is 4.27D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3314 2886. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000023 -0.000000622 -0.000000506 2 9 0.000000154 -0.000000830 -0.000000239 3 9 0.000000027 0.000000163 -0.000000169 4 8 0.000000049 0.000000422 0.000000143 5 7 -0.000000192 -0.000000372 0.000000687 6 7 0.000000050 0.000000195 -0.000000292 7 7 0.000000102 0.000000355 0.000001364 8 7 0.000000125 -0.000000163 0.000001769 9 7 -0.000000137 0.000001033 0.000000164 10 6 0.000000035 -0.000000018 0.000000006 11 6 0.000000105 -0.000000164 -0.000000532 12 6 0.000000004 -0.000000499 0.000000365 13 6 0.000000026 -0.000000002 0.000000009 14 6 0.000000066 0.000000311 -0.000000885 15 6 0.000000200 -0.000000512 -0.000000571 16 6 0.000000030 -0.000000393 -0.000000128 17 6 -0.000000111 0.000000484 -0.000000070 18 6 0.000000066 -0.000000207 -0.000000478 19 6 -0.000000040 -0.000000346 -0.000000305 20 6 -0.000000087 0.000000518 0.000000017 21 6 -0.000000203 -0.000000836 0.000001088 22 6 0.000000142 -0.000000964 -0.000000607 23 6 0.000000077 0.000000124 -0.000000094 24 6 -0.000000006 0.000000037 -0.000000342 25 6 -0.000000509 -0.000000415 0.000001086 26 6 0.000000004 -0.000000219 -0.000000354 27 6 -0.000000019 0.000000490 -0.000000064 28 6 0.000000026 0.000000032 -0.000000172 29 6 -0.000000166 0.000000756 -0.000000015 30 6 -0.000000110 0.000000533 -0.000000052 31 6 0.000000091 0.000000861 -0.000000002 32 1 0.000000087 -0.000000450 -0.000000639 33 1 -0.000000019 -0.000000461 0.000000429 34 1 0.000000009 -0.000000833 0.000000271 35 1 0.000000059 0.000000615 -0.000000749 36 1 0.000000086 0.000000404 -0.000000914 37 1 0.000000156 0.000000208 -0.000001243 38 1 -0.000000092 0.000000436 0.000000520 39 1 -0.000000092 0.000000774 0.000000132 40 1 0.000000119 -0.000000661 -0.000000305 41 1 -0.000000060 0.000000883 0.000000076 42 1 -0.000000087 -0.000001020 0.000001016 43 1 0.000000173 -0.000001059 -0.000000545 44 1 -0.000000269 0.000000306 0.000001787 45 1 0.000000129 -0.000000615 -0.000000455 46 1 -0.000000011 0.000000687 -0.000000072 47 1 0.000000087 -0.000000132 -0.000000252 48 1 -0.000000098 0.000001163 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000054 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= 4.09D-12 DEPred=-8.84D-12 R=-4.63D-01 Trust test=-4.63D-01 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-6.95527836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 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 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.307693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735701 2.573466 2 9 0 -3.567713 -1.080801 1.756222 3 9 0 -7.015165 -1.102660 -1.407331 4 8 0 -0.869541 0.254836 -1.276630 5 7 0 -2.101416 2.039943 0.701052 6 7 0 1.542117 -1.029966 0.243579 7 7 0 -1.792108 2.733224 -0.416295 8 7 0 -3.458188 3.759794 0.705532 9 7 0 8.625538 0.996967 -1.659495 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890934 -1.577607 0.259578 12 6 0 -1.412766 0.801644 1.002530 13 6 0 -3.035295 -0.462275 -0.472183 14 6 0 -0.803684 -2.531195 -0.935091 15 6 0 0.471256 -1.400484 0.875066 16 6 0 -3.968249 -0.876545 0.479096 17 6 0 -3.517115 -0.278015 -1.770391 18 6 0 2.642941 -0.980764 1.068930 19 6 0 -5.306170 -1.098204 0.197460 20 6 0 -4.851312 -0.488164 -2.104647 21 6 0 -3.097136 2.664161 1.351996 22 6 0 2.394492 -1.330946 2.373642 23 6 0 -5.726274 -0.895033 -1.109084 24 6 0 3.935804 -0.567073 0.504066 25 6 0 -2.635853 3.752548 -0.368696 26 6 0 5.120710 -0.612728 1.253603 27 6 0 3.993193 -0.111753 -0.821296 28 6 0 6.326438 -0.211347 0.702652 29 6 0 5.194617 0.291304 -1.382626 30 6 0 6.371501 0.245300 -0.622805 31 6 0 7.614127 0.659707 -1.195123 32 1 0 -1.539168 -2.019388 1.023189 33 1 0 -0.350886 1.020552 1.141930 34 1 0 -1.825749 0.413262 1.933564 35 1 0 -0.142107 -2.116927 -1.697046 36 1 0 -1.792070 -2.691358 -1.373484 37 1 0 -0.407290 -3.498347 -0.614839 38 1 0 -1.043316 1.214371 -1.337378 39 1 0 -2.808361 0.031741 -2.530127 40 1 0 -5.993342 -1.417636 0.971685 41 1 0 -5.213282 -0.341968 -3.116035 42 1 0 -3.514937 2.294122 2.278042 43 1 0 3.077212 -1.367798 3.210363 44 1 0 -2.648514 4.514068 -1.136249 45 1 0 5.108015 -0.972582 2.277359 46 1 0 3.076934 -0.078957 -1.400268 47 1 0 7.237941 -0.251512 1.289542 48 1 0 5.229506 0.643835 -2.408104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434416 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623869 4.273435 6.295123 0.000000 5 N 5.083526 3.605892 6.202110 2.935192 0.000000 6 N 2.562773 5.329262 8.715381 3.126954 4.786329 7 N 5.943730 4.734912 6.555645 2.780956 1.350842 8 N 7.164148 4.954524 6.384335 4.786940 2.190602 9 N 9.356668 12.831976 15.783017 9.531729 11.033019 10 C 3.868394 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364776 2.391283 3.840160 12 C 3.680462 2.958960 6.389106 2.405964 1.448624 13 C 5.015973 2.373148 4.138111 2.419065 2.917140 14 C 3.915309 4.121488 6.391105 2.807659 5.025572 15 C 1.752095 4.146312 7.832276 3.027807 4.299472 16 C 5.225326 1.353957 3.590743 3.736923 3.469904 17 C 6.255216 3.617185 3.612230 2.745429 3.672215 18 C 2.539673 6.249367 9.971246 4.400669 5.636393 19 C 6.528648 2.335011 2.344363 4.866964 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671745 21 C 5.965239 3.795996 6.095390 4.204368 1.343442 22 C 1.713746 5.999306 10.143448 5.147145 5.862904 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624603 11.129421 5.190158 6.579008 25 C 7.083933 5.361428 6.620436 4.022212 2.088780 26 C 4.709848 8.715527 12.433828 6.560324 7.713694 27 C 4.973597 8.046735 11.068391 4.897744 6.640150 28 C 6.084225 9.988002 13.536796 7.477767 8.723361 29 C 6.292200 9.408159 12.289122 6.065194 7.786626 30 C 6.770532 10.305644 13.477215 7.270507 8.761488 31 C 8.196128 11.695014 14.736593 8.493714 9.994614 32 H 2.772039 2.352292 6.060888 3.302977 4.110725 33 H 3.292266 3.891146 7.444419 2.589355 2.073134 34 H 3.408381 2.301764 6.355285 3.353323 2.059409 35 H 4.377551 4.973268 6.953531 2.516181 5.183564 36 H 4.786384 3.942317 5.459471 3.088770 5.175385 37 H 3.819867 4.631925 7.073286 3.839013 5.939216 38 H 5.213669 4.605514 6.405975 0.977035 2.440562 39 H 6.462997 4.493011 4.499415 2.319493 3.869517 40 H 6.929773 2.571504 2.608266 5.839985 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470591 42 H 5.868728 3.415434 6.113240 4.877756 2.132966 43 H 2.449011 6.808224 11.101778 6.192165 6.687864 44 H 8.019488 6.365051 7.119604 4.617955 3.129902 45 H 4.442810 8.692039 12.671439 7.061768 7.970944 46 H 4.898033 7.424181 10.143889 3.962496 5.976671 47 H 6.786613 10.847472 14.530953 8.518972 9.634348 48 H 7.114954 9.884687 12.409019 6.215298 8.084453 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609534 10.634260 12.619152 0.000000 10 C 3.223550 2.977720 4.496188 10.363227 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387111 1.547111 13 C 4.667686 3.429264 4.403602 11.811610 1.535048 14 C 3.024191 5.381472 7.022434 10.093706 2.551651 15 C 1.297229 4.886510 6.488278 8.869277 2.556515 16 C 5.517530 4.309031 4.669805 12.910736 2.578574 17 C 5.497029 3.725156 4.736831 12.209910 2.547213 18 C 1.376749 5.972375 7.734903 6.866381 4.435157 19 C 6.848782 5.234994 5.222386 14.210226 3.868332 20 C 6.832543 4.752537 5.280441 13.565738 3.843193 21 C 6.033061 2.198800 1.322379 12.217598 3.600858 22 C 2.313937 6.467523 7.934236 7.778901 4.814400 23 C 7.394418 5.396468 5.486753 14.486446 4.333887 24 C 2.451910 6.674428 8.569333 5.396371 5.539185 25 C 6.379870 1.324081 1.352869 11.665261 4.125835 26 C 3.741733 7.859454 9.644523 4.833329 6.831513 27 C 2.825747 6.459692 8.534820 4.836368 5.589059 28 C 4.875512 8.708234 10.559777 3.510786 7.926308 29 C 4.210826 7.463987 9.553107 3.513664 6.879901 30 C 5.069505 8.536799 10.523257 2.592375 7.953559 31 C 6.464841 9.663504 11.654149 1.162900 9.269889 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931743 2.727349 4.165239 9.403442 2.158223 34 H 4.035031 3.302301 3.920739 11.067076 2.193609 35 H 2.790004 5.280795 7.162725 9.304265 2.824951 36 H 4.061025 5.508385 6.979658 11.054959 2.766180 37 H 3.260364 6.386675 7.983231 10.143526 3.501704 38 H 3.771065 1.927693 4.060082 9.676660 1.934087 39 H 5.267572 3.577578 4.978970 11.507549 2.704054 40 H 7.580472 6.066835 5.770929 15.048756 4.731673 41 H 7.575998 5.333838 5.874452 13.979527 4.713006 42 H 6.384543 3.228064 2.150396 12.828793 4.008292 43 H 3.357448 7.326753 8.676280 7.751873 5.834318 44 H 7.085310 2.103133 2.148642 11.821507 4.961084 45 H 4.105507 8.282540 9.911905 5.634794 7.129413 46 H 2.441785 5.708252 7.866272 5.657898 4.799448 47 H 5.843153 9.662314 11.438479 3.490121 8.908826 48 H 4.840441 7.591832 9.740634 3.495447 7.202459 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163786 3.101741 1.395333 3.840868 4.487819 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674172 4.430592 5.906456 4.277751 2.220352 19 C 4.441621 4.406376 2.451469 4.858860 5.824876 20 C 4.739308 4.810587 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574178 6.191600 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190298 6.526999 24 C 4.937444 5.543379 7.039905 5.328385 3.582639 25 C 5.643582 3.476210 4.234972 6.569860 6.144495 26 C 6.169193 6.689529 8.337949 6.600708 4.730885 27 C 5.212649 5.777977 7.045877 5.373702 4.116128 28 C 7.358902 7.810977 9.438499 7.674799 5.977201 29 C 6.574465 7.043218 8.314340 6.644276 5.501769 30 C 7.539533 7.971578 9.434573 7.699983 6.305959 31 C 8.913910 9.291643 10.732739 9.006054 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139318 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745171 39 H 3.748196 3.875577 2.128540 3.623742 4.939888 40 H 5.154343 5.089973 3.427464 5.639890 6.465343 41 H 5.621766 5.719645 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613216 43 H 4.949479 5.453523 7.193321 5.796520 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358057 6.877038 8.610104 6.906322 4.863029 46 H 4.554670 5.167815 6.194161 4.614006 3.703126 47 H 8.300479 8.719303 10.425329 8.649490 6.876041 48 H 7.036414 7.468407 8.560269 6.974952 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310695 6.805446 4.513112 4.996266 22 C 6.654342 7.295805 1.373546 8.005632 8.559617 23 C 2.369242 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797609 1.470274 9.262299 9.166516 25 C 4.891067 4.357385 7.234409 5.566050 5.089737 26 C 9.125713 9.157980 2.511752 10.491471 10.523050 27 C 8.103116 7.571865 2.480184 9.406864 8.945051 28 C 10.318578 10.149676 3.780782 11.677299 11.528211 29 C 9.422738 8.738922 3.760231 10.709525 10.101959 30 C 10.458641 9.968728 4.274034 11.783287 11.343957 31 C 11.803157 11.185473 5.703488 13.113490 12.551176 32 H 2.739081 3.840410 4.309392 3.964936 4.806070 33 H 4.138073 4.493651 3.601888 5.471380 5.750681 34 H 2.892990 4.130118 4.760261 4.172760 5.125793 35 H 4.573129 3.844171 4.086317 5.594148 4.999561 36 H 3.385462 2.992915 5.344235 4.165922 3.840263 37 H 4.555324 4.623511 4.298512 5.515392 5.570463 38 H 4.028244 2.921370 4.919087 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673531 4.796426 7.078579 4.364082 5.360502 43 H 7.572297 8.335508 2.219036 8.912428 9.585645 44 H 5.780117 4.911279 7.940749 6.351339 5.550896 45 H 9.253191 9.552987 2.745352 10.620594 10.891503 46 H 7.335037 6.607428 2.664310 8.594652 7.969987 47 H 11.252830 11.181910 4.657736 12.619994 12.558923 48 H 9.759415 8.818155 4.628111 10.992003 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063314 8.846822 0.000000 24 C 7.786020 2.540563 9.801304 0.000000 25 C 2.087619 7.659420 5.630176 7.912490 0.000000 26 C 8.847637 3.033577 11.104911 1.402816 9.047196 27 C 7.918438 3.774904 9.755224 1.402566 7.686476 28 C 9.873903 4.416549 12.207280 2.425100 9.858139 29 C 9.047750 4.958018 10.988543 2.425083 8.621167 30 C 9.970247 5.223011 12.161127 2.803999 9.669425 31 C 11.190926 6.628980 13.430969 4.233473 10.738284 32 H 4.946819 4.215609 4.831421 5.688059 6.037823 33 H 3.207408 3.818869 6.134438 4.615531 3.868704 34 H 2.649754 4.587632 5.116976 6.016644 4.136121 35 H 6.394346 4.860309 5.746446 4.886338 6.514140 36 H 6.149230 5.780916 4.332973 6.391113 6.576131 37 H 7.005728 4.634504 5.942484 5.357870 7.589635 38 H 3.681413 5.662935 5.141187 5.599650 3.149105 39 H 4.699352 7.278292 3.375277 7.419478 4.306500 40 H 5.019334 8.504632 2.161953 9.976475 6.308737 41 H 5.786034 9.433602 2.144037 9.841827 5.563818 42 H 1.081225 6.933369 5.151053 8.175999 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465620 44 H 3.132856 8.480297 6.223481 8.477137 1.081300 45 H 9.022567 2.738777 11.351468 2.164044 9.449654 46 H 7.295122 4.034303 8.845748 2.145321 6.955610 47 H 10.738662 5.079315 13.199939 3.408909 10.783044 48 H 9.356979 5.899336 11.139331 3.408914 8.699836 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810709 6.135813 8.077098 7.514725 8.391472 33 H 5.711256 4.899734 6.804204 6.136594 6.993268 34 H 7.054665 6.459487 8.268218 7.765148 8.588256 35 H 6.218215 4.678501 7.157644 5.863367 7.011506 36 H 7.681720 6.358345 8.739049 7.596720 8.708122 37 H 6.509735 5.556608 7.608103 6.806784 7.743834 38 H 6.931572 5.233675 7.778667 6.306021 7.511939 39 H 8.809206 7.014401 9.693013 8.088991 9.378345 40 H 11.146726 10.229906 12.381619 11.560003 12.577643 41 H 11.223120 9.490943 12.155845 10.570246 11.864581 42 H 9.169168 8.471489 10.276764 9.657541 10.504963 43 H 2.928297 4.320989 4.264207 5.322741 5.305431 44 H 9.610217 8.099980 10.308291 8.911068 9.992331 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308638 3.266091 0.000000 34 H 9.947898 2.613178 1.780647 0.000000 35 H 8.253533 3.059570 4.236408 4.734748 0.000000 36 H 9.986892 2.501908 4.709841 4.536119 1.776806 37 H 9.053688 2.480242 4.848698 4.879249 1.774771 38 H 8.676359 4.034271 2.581471 3.457316 3.469739 39 H 10.526387 4.294651 4.527796 4.586461 3.524160 40 H 13.934620 4.494934 6.149069 4.652551 6.469009 41 H 13.009061 5.783254 6.605272 6.127332 5.557051 42 H 11.772436 4.907615 3.594989 2.551402 6.828957 43 H 6.640985 5.149686 4.662026 5.370420 5.916746 44 H 10.962726 6.969926 4.761706 5.188189 7.111024 45 H 4.582913 6.844982 5.921265 7.079254 6.683502 46 H 4.601503 5.562986 4.407000 5.949203 3.821470 47 H 2.673088 8.957341 7.696118 9.110826 8.177077 48 H 2.675442 8.042479 6.624608 8.287332 6.081254 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810021 0.000000 39 H 3.128248 4.679208 2.436524 0.000000 40 H 4.977235 6.168501 6.063167 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415366 7.181847 4.510658 5.360607 4.650398 43 H 6.817139 5.595817 6.657949 8.339778 9.342864 44 H 7.260024 8.336291 3.674930 4.696776 7.128560 45 H 7.993374 6.720333 7.462436 9.316092 11.186732 46 H 5.525628 4.944587 4.318925 5.993791 9.470382 47 H 9.725516 8.521629 8.810716 10.751663 13.286373 48 H 7.841970 7.221283 6.389073 8.062062 11.900628 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478928 7.598375 0.000000 44 H 5.837694 4.163681 9.288343 0.000000 45 H 11.662570 9.220990 2.269549 10.095533 0.000000 46 H 8.469989 7.912916 4.787383 7.344817 4.295206 47 H 13.207961 11.094222 4.716705 11.239982 2.456076 48 H 10.513077 10.057271 6.343990 8.869020 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382225091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2582 209. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000273 -0.000001239 -0.000000722 2 9 0.000000046 -0.000000831 -0.000000284 3 9 0.000000018 0.000000164 -0.000000161 4 8 -0.000000150 0.000000417 0.000000163 5 7 0.000000089 -0.000000395 0.000000994 6 7 0.000000112 -0.000000220 -0.000000472 7 7 -0.000000440 -0.000000214 0.000000846 8 7 -0.000000471 -0.000000668 0.000001243 9 7 -0.000000064 0.000001049 0.000000144 10 6 -0.000000019 -0.000000032 -0.000000002 11 6 0.000000043 -0.000000112 -0.000000501 12 6 -0.000000050 -0.000000385 0.000000394 13 6 0.000000019 0.000000044 -0.000000098 14 6 0.000000136 0.000000287 -0.000000858 15 6 -0.000000030 -0.000000089 -0.000000419 16 6 0.000000039 -0.000000381 -0.000000184 17 6 0.000000007 0.000000458 0.000000106 18 6 0.000000092 -0.000000334 -0.000000370 19 6 0.000000162 -0.000000340 -0.000000123 20 6 -0.000000003 0.000000532 -0.000000016 21 6 -0.000000012 -0.000000499 0.000001124 22 6 0.000000115 -0.000000528 -0.000000461 23 6 -0.000000074 0.000000112 -0.000000186 24 6 0.000000067 -0.000000020 -0.000000246 25 6 0.000000098 0.000000411 0.000001892 26 6 0.000000082 -0.000000207 -0.000000339 27 6 -0.000000011 0.000000503 -0.000000139 28 6 0.000000045 0.000000066 -0.000000245 29 6 0.000000001 0.000000774 -0.000000004 30 6 -0.000000012 0.000000546 -0.000000052 31 6 -0.000000186 0.000000789 0.000000103 32 1 0.000000160 -0.000000463 -0.000000690 33 1 -0.000000030 -0.000000430 0.000000411 34 1 0.000000055 -0.000000784 0.000000211 35 1 0.000000052 0.000000616 -0.000000737 36 1 0.000000090 0.000000420 -0.000000895 37 1 0.000000152 0.000000192 -0.000001236 38 1 -0.000000128 0.000000429 0.000000512 39 1 -0.000000062 0.000000802 0.000000120 40 1 0.000000071 -0.000000664 -0.000000327 41 1 -0.000000092 0.000000881 0.000000047 42 1 -0.000000025 -0.000001027 0.000000968 43 1 0.000000140 -0.000001004 -0.000000557 44 1 -0.000000257 0.000000250 0.000001770 45 1 0.000000099 -0.000000562 -0.000000475 46 1 -0.000000061 0.000000652 -0.000000089 47 1 0.000000017 -0.000000103 -0.000000284 48 1 -0.000000103 0.000001137 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000502 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 0.000000051 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= 1.73D-11 DEPred=-1.31D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-6.39591843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 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0.01445 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.849734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735720 2.573460 2 9 0 -3.567715 -1.080799 1.756222 3 9 0 -7.015166 -1.102652 -1.407333 4 8 0 -0.869542 0.254835 -1.276630 5 7 0 -2.101412 2.039942 0.701056 6 7 0 1.542116 -1.029971 0.243577 7 7 0 -1.792107 2.733224 -0.416291 8 7 0 -3.458185 3.759793 0.705539 9 7 0 8.625535 0.996976 -1.659493 10 6 0 -1.554068 -0.222829 -0.148141 11 6 0 -0.890935 -1.577609 0.259576 12 6 0 -1.412763 0.801642 1.002531 13 6 0 -3.035296 -0.462273 -0.472182 14 6 0 -0.803687 -2.531196 -0.935095 15 6 0 0.471256 -1.400491 0.875064 16 6 0 -3.968251 -0.876542 0.479096 17 6 0 -3.517114 -0.278013 -1.770391 18 6 0 2.642941 -0.980770 1.068928 19 6 0 -5.306172 -1.098198 0.197459 20 6 0 -4.851311 -0.488160 -2.104648 21 6 0 -3.097132 2.664160 1.352002 22 6 0 2.394493 -1.330957 2.373639 23 6 0 -5.726275 -0.895027 -1.109085 24 6 0 3.935803 -0.567074 0.504065 25 6 0 -2.635847 3.752550 -0.368688 26 6 0 5.120705 -0.612704 1.253610 27 6 0 3.993195 -0.111777 -0.821304 28 6 0 6.326432 -0.211320 0.702660 29 6 0 5.194619 0.291283 -1.382634 30 6 0 6.371499 0.245304 -0.622805 31 6 0 7.614124 0.659714 -1.195123 32 1 0 -1.539169 -2.019391 1.023186 33 1 0 -0.350882 1.020549 1.141929 34 1 0 -1.825744 0.413260 1.933566 35 1 0 -0.142110 -2.116929 -1.697049 36 1 0 -1.792074 -2.691357 -1.373488 37 1 0 -0.407295 -3.498349 -0.614844 38 1 0 -1.043316 1.214371 -1.337377 39 1 0 -2.808359 0.031742 -2.530126 40 1 0 -5.993345 -1.417629 0.971684 41 1 0 -5.213280 -0.341964 -3.116036 42 1 0 -3.514932 2.294118 2.278047 43 1 0 3.077213 -1.367811 3.210359 44 1 0 -2.648509 4.514071 -1.136240 45 1 0 5.108007 -0.972537 2.277373 46 1 0 3.076940 -0.079000 -1.400283 47 1 0 7.237931 -0.251463 1.289556 48 1 0 5.229511 0.643796 -2.408119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623873 4.273436 6.295121 0.000000 5 N 5.083535 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126955 4.786329 7 N 5.943740 4.734910 6.555643 2.780956 1.350842 8 N 7.164158 4.954519 6.384333 4.786940 2.190603 9 N 9.356668 12.831976 15.783014 9.531728 11.033012 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680470 2.958961 6.389107 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121492 6.391104 2.807659 5.025572 15 C 1.752094 4.146316 7.832277 3.027809 4.299474 16 C 5.225331 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249370 9.971246 4.400670 5.636392 19 C 6.528653 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134264 4.671747 21 C 5.965248 3.795992 6.095391 4.204368 1.343442 22 C 1.713746 5.999309 10.143448 5.147147 5.862904 23 C 7.489791 3.592197 1.339141 4.993807 5.003027 24 C 3.981608 7.624605 11.129420 5.190158 6.579004 25 C 7.083942 5.361426 6.620438 4.022214 2.088780 26 C 4.709848 8.715525 12.433826 6.560320 7.713677 27 C 4.973598 8.046740 11.068391 4.897748 6.640159 28 C 6.084224 9.988000 13.536794 7.477762 8.723345 29 C 6.292201 9.408163 12.289122 6.065197 7.786632 30 C 6.770533 10.305645 13.477213 7.270506 8.761482 31 C 8.196128 11.695014 14.736590 8.493713 9.994607 32 H 2.772038 2.352296 6.060889 3.302977 4.110726 33 H 3.292277 3.891148 7.444420 2.589354 2.073134 34 H 3.408388 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973271 6.953531 2.516183 5.183565 36 H 4.786382 3.942320 5.459470 3.088769 5.175385 37 H 3.819861 4.631929 7.073285 3.839014 5.939217 38 H 5.213676 4.605513 6.405972 0.977034 2.440562 39 H 6.462998 4.493011 4.499416 2.319490 3.869519 40 H 6.929779 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868737 3.415429 6.113241 4.877755 2.132966 43 H 2.449010 6.808228 11.101779 6.192167 6.687865 44 H 8.019497 6.365049 7.119604 4.617957 3.129902 45 H 4.442809 8.692035 12.671437 7.061761 7.970918 46 H 4.898034 7.424188 10.143891 3.962506 5.976694 47 H 6.786612 10.847469 14.530950 8.518965 9.634324 48 H 7.114955 9.884693 12.409019 6.215304 8.084468 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609534 10.634254 12.619145 0.000000 10 C 3.223550 2.977720 4.496188 10.363224 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387105 1.547112 13 C 4.667686 3.429262 4.403601 11.811608 1.535048 14 C 3.024192 5.381472 7.022434 10.093709 2.551651 15 C 1.297229 4.886512 6.488280 8.869278 2.556516 16 C 5.517532 4.309029 4.669801 12.910735 2.578575 17 C 5.497028 3.725155 4.736832 12.209906 2.547212 18 C 1.376750 5.972375 7.734903 6.866381 4.435156 19 C 6.848783 5.234992 5.222382 14.210224 3.868332 20 C 6.832542 4.752536 5.280441 13.565735 3.843193 21 C 6.033061 2.198800 1.322379 12.217590 3.600858 22 C 2.313937 6.467525 7.934237 7.778901 4.814401 23 C 7.394418 5.396466 5.486751 14.486444 4.333887 24 C 2.451910 6.674426 8.569330 5.396371 5.539184 25 C 6.379871 1.324081 1.352869 11.665252 4.125837 26 C 3.741735 7.859438 9.644504 4.833329 6.831508 27 C 2.825746 6.459705 8.534833 4.836369 5.589062 28 C 4.875513 8.708218 10.559757 3.510786 7.926303 29 C 4.210825 7.463996 9.553117 3.513664 6.879903 30 C 5.069505 8.536794 10.523251 2.592375 7.953557 31 C 6.464841 9.663498 11.654142 1.162900 9.269887 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931742 2.727349 4.165239 9.403435 2.158223 34 H 4.035029 3.302301 3.920739 11.067069 2.193609 35 H 2.790004 5.280797 7.162726 9.304268 2.824952 36 H 4.061025 5.508384 6.979657 11.054961 2.766180 37 H 3.260366 6.386676 7.983230 10.143533 3.501704 38 H 3.771067 1.927693 4.060082 9.676658 1.934087 39 H 5.267570 3.577579 4.978972 11.507545 2.704053 40 H 7.580475 6.066832 5.770924 15.048756 4.731674 41 H 7.575997 5.333838 5.874453 13.979523 4.713006 42 H 6.384542 3.228064 2.150396 12.828785 4.008292 43 H 3.357448 7.326756 8.676282 7.751875 5.834319 44 H 7.085311 2.103133 2.148642 11.821498 4.961085 45 H 4.105509 8.282515 9.911874 5.634794 7.129406 46 H 2.441783 5.708280 7.866300 5.657899 4.799456 47 H 5.843155 9.662291 11.438451 3.490120 8.908819 48 H 4.840440 7.591851 9.740655 3.495448 7.202463 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430591 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167718 21 C 4.904417 2.535390 3.620229 6.122289 5.429756 22 C 3.914606 4.574179 6.191600 4.755696 2.439139 23 C 5.071456 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543375 7.039904 5.328388 3.582640 25 C 5.643583 3.476210 4.234974 6.569863 6.144497 26 C 6.169195 6.689516 8.337946 6.600717 4.730886 27 C 5.212648 5.777984 7.045880 5.373697 4.116127 28 C 7.358904 7.810964 9.438495 7.674807 5.977201 29 C 6.574464 7.043222 8.314341 6.644272 5.501768 30 C 7.539533 7.971573 9.434572 7.699986 6.305959 31 C 8.913910 9.291637 10.732737 9.006057 7.716909 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621764 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923201 6.399905 5.613216 43 H 4.949479 5.453524 7.193322 5.796520 3.499384 44 H 6.491990 4.459096 5.035333 7.285576 6.982859 45 H 6.358060 6.877018 8.610099 6.906337 4.863032 46 H 4.554667 5.167831 6.194166 4.613993 3.703124 47 H 8.300482 8.719285 10.425323 8.649502 6.876043 48 H 7.036412 7.468417 8.560272 6.974944 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749318 4.310696 6.805444 4.513110 4.996268 22 C 6.654344 7.295805 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262299 9.166514 25 C 4.891067 4.357389 7.234408 5.566050 5.089741 26 C 9.125711 9.157976 2.511752 10.491469 10.523047 27 C 8.103119 7.571865 2.480184 9.406866 8.945051 28 C 10.318576 10.149671 3.780782 11.677297 11.528207 29 C 9.422740 8.738921 3.760231 10.709527 10.101958 30 C 10.458640 9.968725 4.274034 11.783286 11.343954 31 C 11.803156 11.185469 5.703488 13.113489 12.551172 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601886 5.471381 5.750681 34 H 2.892993 4.130120 4.760258 4.172763 5.125796 35 H 4.573131 3.844170 4.086317 5.594150 4.999560 36 H 3.385464 2.992912 5.344236 4.165923 3.840261 37 H 4.555325 4.623509 4.298515 5.515393 5.570461 38 H 4.028242 2.921367 4.919089 5.086810 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673529 4.796428 7.078577 4.364081 5.360504 43 H 7.572298 8.335507 2.219037 8.912430 9.585645 44 H 5.780116 4.911282 7.940748 6.351338 5.550898 45 H 9.253187 9.552982 2.745353 10.620591 10.891499 46 H 7.335043 6.607430 2.664309 8.594656 7.969988 47 H 11.252826 11.181904 4.657736 12.619991 12.558918 48 H 9.759419 8.818156 4.628111 10.992006 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786015 2.540563 9.801303 0.000000 25 C 2.087618 7.659420 5.630178 7.912486 0.000000 26 C 8.847619 3.033576 11.104909 1.402816 9.047176 27 C 7.918448 3.774905 9.755224 1.402566 7.686488 28 C 9.873884 4.416549 12.207278 2.425100 9.858119 29 C 9.047757 4.958019 10.988543 2.425083 8.621175 30 C 9.970241 5.223012 12.161125 2.803999 9.669418 31 C 11.190918 6.628980 13.430967 4.233473 10.738275 32 H 4.946819 4.215609 4.831421 5.688060 6.037825 33 H 3.207409 3.818870 6.134439 4.615527 3.868703 34 H 2.649754 4.587630 5.116980 6.016639 4.136121 35 H 6.394347 4.860309 5.746446 4.886340 6.514143 36 H 6.149230 5.780916 4.332972 6.391115 6.576132 37 H 7.005728 4.634505 5.942483 5.357875 7.589637 38 H 3.681413 5.662937 5.141184 5.599650 3.149106 39 H 4.699354 7.278291 3.375277 7.419475 4.306505 40 H 5.019332 8.504635 2.161953 9.976476 6.308735 41 H 5.786037 9.433601 2.144037 9.841825 5.563823 42 H 1.081225 6.933369 5.151054 8.175994 3.147224 43 H 7.604789 1.080540 9.817460 2.949981 8.465621 44 H 3.132855 8.480298 6.223482 8.477134 1.081300 45 H 9.022537 2.738776 11.351466 2.164044 9.449623 46 H 7.295147 4.034304 8.845750 2.145321 6.955639 47 H 10.738635 5.079315 13.199936 3.408909 10.783015 48 H 9.356995 5.899337 11.139332 3.408915 8.699856 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135812 8.077100 7.514725 8.391472 33 H 5.711240 4.899741 6.804189 6.136598 6.993262 34 H 7.054651 6.459491 8.268205 7.765150 8.588250 35 H 6.218224 4.678495 7.157652 5.863362 7.011508 36 H 7.681729 6.358340 8.739057 7.596716 8.708124 37 H 6.509751 5.556601 7.608118 6.806780 7.743840 38 H 6.931564 5.233684 7.778659 6.306027 7.511937 39 H 8.809201 7.014400 9.693007 8.088989 9.378341 40 H 11.146726 10.229909 12.381618 11.560006 12.577643 41 H 11.223117 9.490941 12.155841 10.570243 11.864577 42 H 9.169150 8.471498 10.276746 9.657547 10.504956 43 H 2.928296 4.320991 4.264206 5.322743 5.305433 44 H 9.610197 8.099993 10.308270 8.911078 9.992324 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308631 3.266093 0.000000 34 H 9.947891 2.613180 1.780647 0.000000 35 H 8.253535 3.059570 4.236408 4.734749 0.000000 36 H 9.986894 2.501909 4.709841 4.536120 1.776806 37 H 9.053694 2.480242 4.848699 4.879250 1.774771 38 H 8.676356 4.034271 2.581471 3.457316 3.469740 39 H 10.526382 4.294650 4.527794 4.586462 3.524158 40 H 13.934619 4.494936 6.149071 4.652555 6.469011 41 H 13.009057 5.783253 6.605272 6.127335 5.557049 42 H 11.772428 4.907614 3.594989 2.551402 6.828957 43 H 6.640986 5.149686 4.662028 5.370419 5.916745 44 H 10.962717 6.969927 4.761705 5.188189 7.111027 45 H 4.582913 6.844986 5.921241 7.079233 6.683517 46 H 4.601503 5.562983 4.407020 5.949217 3.821453 47 H 2.673087 8.957344 7.696097 9.110808 8.177089 48 H 2.675442 8.042477 6.624619 8.287339 6.081244 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128244 4.679205 2.436521 0.000000 40 H 4.977237 6.168502 6.063165 4.950504 0.000000 41 H 4.501196 6.270265 4.793162 2.503316 4.298256 42 H 6.415365 7.181846 4.510657 5.360608 4.650397 43 H 6.817139 5.595817 6.657952 8.339776 9.342867 44 H 7.260025 8.336293 3.674931 4.696780 7.128558 45 H 7.993388 6.720358 7.462423 9.316086 11.186731 46 H 5.525615 4.944568 4.318944 5.993793 9.470387 47 H 9.725527 8.521649 8.810704 10.751657 13.286371 48 H 7.841961 7.221273 6.389085 8.062062 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478927 7.598375 0.000000 44 H 5.837698 4.163681 9.288345 0.000000 45 H 11.662566 9.220960 2.269544 10.095502 0.000000 46 H 8.469989 7.912937 4.787385 7.344848 4.295206 47 H 13.207956 11.094195 4.716704 11.239951 2.456075 48 H 10.513075 10.057285 6.343993 8.869042 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380203752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1528 422. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000033 -0.000000601 -0.000000533 2 9 0.000000153 -0.000000829 -0.000000243 3 9 0.000000036 0.000000165 -0.000000169 4 8 0.000000034 0.000000446 0.000000158 5 7 -0.000000177 -0.000000314 0.000000601 6 7 -0.000000016 0.000000187 -0.000000283 7 7 0.000000051 0.000000352 0.000001450 8 7 0.000000071 -0.000000102 0.000001800 9 7 -0.000000104 0.000001044 0.000000149 10 6 0.000000057 -0.000000005 0.000000006 11 6 0.000000132 -0.000000170 -0.000000520 12 6 0.000000014 -0.000000487 0.000000380 13 6 0.000000029 -0.000000009 0.000000010 14 6 0.000000062 0.000000315 -0.000000887 15 6 0.000000193 -0.000000519 -0.000000585 16 6 0.000000034 -0.000000393 -0.000000117 17 6 -0.000000126 0.000000487 -0.000000090 18 6 0.000000092 -0.000000198 -0.000000457 19 6 -0.000000061 -0.000000345 -0.000000337 20 6 -0.000000085 0.000000517 0.000000026 21 6 -0.000000171 -0.000000913 0.000001112 22 6 0.000000136 -0.000000981 -0.000000591 23 6 0.000000081 0.000000121 -0.000000079 24 6 -0.000000012 0.000000044 -0.000000363 25 6 -0.000000421 -0.000000486 0.000001015 26 6 0.000000053 -0.000000211 -0.000000341 27 6 0.000000014 0.000000507 -0.000000108 28 6 0.000000047 0.000000079 -0.000000304 29 6 -0.000000056 0.000000754 0.000000048 30 6 -0.000000026 0.000000562 -0.000000095 31 6 -0.000000154 0.000000779 0.000000113 32 1 0.000000090 -0.000000452 -0.000000641 33 1 -0.000000040 -0.000000470 0.000000426 34 1 0.000000012 -0.000000830 0.000000264 35 1 0.000000055 0.000000610 -0.000000746 36 1 0.000000087 0.000000401 -0.000000916 37 1 0.000000156 0.000000208 -0.000001247 38 1 -0.000000087 0.000000419 0.000000512 39 1 -0.000000091 0.000000774 0.000000140 40 1 0.000000123 -0.000000660 -0.000000302 41 1 -0.000000056 0.000000882 0.000000080 42 1 -0.000000095 -0.000001016 0.000001021 43 1 0.000000181 -0.000001062 -0.000000540 44 1 -0.000000283 0.000000327 0.000001787 45 1 0.000000121 -0.000000617 -0.000000449 46 1 -0.000000015 0.000000682 -0.000000065 47 1 0.000000047 -0.000000137 -0.000000248 48 1 -0.000000117 0.000001145 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001800 RMS 0.000000504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000055 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 1.82D-12 DEPred=-9.85D-12 R=-1.85D-01 Trust test=-1.85D-01 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-7.04205795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 -0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 -0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00001 -0.00001 0.00645 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D3 -0.00456 0.00000 0.00000 0.00001 0.00001 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13224 D5 -2.78680 -0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D10 -0.99324 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -3.13571 D102 0.01445 0.00000 0.00000 0.00000 0.00000 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.191396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735701 2.573467 2 9 0 -3.567713 -1.080800 1.756223 3 9 0 -7.015165 -1.102660 -1.407331 4 8 0 -0.869541 0.254834 -1.276630 5 7 0 -2.101415 2.039943 0.701051 6 7 0 1.542116 -1.029965 0.243580 7 7 0 -1.792107 2.733224 -0.416297 8 7 0 -3.458187 3.759795 0.705528 9 7 0 8.625537 0.996970 -1.659494 10 6 0 -1.554068 -0.222828 -0.148141 11 6 0 -0.890934 -1.577607 0.259579 12 6 0 -1.412766 0.801644 1.002529 13 6 0 -3.035295 -0.462275 -0.472183 14 6 0 -0.803684 -2.531196 -0.935089 15 6 0 0.471256 -1.400484 0.875068 16 6 0 -3.968249 -0.876545 0.479097 17 6 0 -3.517115 -0.278016 -1.770391 18 6 0 2.642941 -0.980764 1.068930 19 6 0 -5.306170 -1.098203 0.197460 20 6 0 -4.851312 -0.488166 -2.104647 21 6 0 -3.097136 2.664162 1.351994 22 6 0 2.394493 -1.330947 2.373642 23 6 0 -5.726274 -0.895034 -1.109084 24 6 0 3.935803 -0.567073 0.504066 25 6 0 -2.635852 3.752547 -0.368700 26 6 0 5.120711 -0.612736 1.253600 27 6 0 3.993191 -0.111745 -0.821293 28 6 0 6.326439 -0.211354 0.702649 29 6 0 5.194615 0.291313 -1.382623 30 6 0 6.371501 0.245302 -0.622805 31 6 0 7.614126 0.659709 -1.195123 32 1 0 -1.539168 -2.019388 1.023191 33 1 0 -0.350886 1.020553 1.141930 34 1 0 -1.825749 0.413264 1.933564 35 1 0 -0.142108 -2.116929 -1.697044 36 1 0 -1.792071 -2.691360 -1.373482 37 1 0 -0.407290 -3.498348 -0.614837 38 1 0 -1.043315 1.214370 -1.337378 39 1 0 -2.808360 0.031739 -2.530127 40 1 0 -5.993342 -1.417635 0.971686 41 1 0 -5.213281 -0.341971 -3.116035 42 1 0 -3.514937 2.294123 2.278039 43 1 0 3.077213 -1.367797 3.210363 44 1 0 -2.648512 4.514067 -1.136253 45 1 0 5.108017 -0.972597 2.277354 46 1 0 3.076931 -0.078944 -1.400264 47 1 0 7.237943 -0.251524 1.289537 48 1 0 5.229503 0.643850 -2.408099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623869 4.273435 6.295123 0.000000 5 N 5.083527 3.605892 6.202110 2.935191 0.000000 6 N 2.562773 5.329262 8.715380 3.126953 4.786329 7 N 5.943731 4.734912 6.555646 2.780956 1.350842 8 N 7.164150 4.954524 6.384335 4.786939 2.190602 9 N 9.356667 12.831975 15.783015 9.531728 11.033017 10 C 3.868395 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364775 2.391283 3.840160 12 C 3.680463 2.958961 6.389106 2.405964 1.448624 13 C 5.015973 2.373148 4.138111 2.419065 2.917140 14 C 3.915309 4.121488 6.391105 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027807 4.299472 16 C 5.225327 1.353957 3.590743 3.736923 3.469904 17 C 6.255216 3.617185 3.612230 2.745429 3.672215 18 C 2.539673 6.249368 9.971245 4.400668 5.636393 19 C 6.528649 2.335011 2.344363 4.866964 4.513538 20 C 7.397161 4.111588 2.355019 4.134267 4.671746 21 C 5.965241 3.795996 6.095390 4.204367 1.343442 22 C 1.713746 5.999306 10.143448 5.147145 5.862905 23 C 7.489789 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624603 11.129420 5.190158 6.579008 25 C 7.083934 5.361428 6.620437 4.022212 2.088780 26 C 4.709848 8.715528 12.433828 6.560325 7.713698 27 C 4.973597 8.046734 11.068390 4.897741 6.640144 28 C 6.084225 9.988003 13.536796 7.477767 8.723364 29 C 6.292200 9.408158 12.289121 6.065191 7.786621 30 C 6.770532 10.305643 13.477214 7.270506 8.761486 31 C 8.196128 11.695013 14.736591 8.493713 9.994612 32 H 2.772039 2.352292 6.060888 3.302977 4.110726 33 H 3.292267 3.891146 7.444419 2.589355 2.073134 34 H 3.408383 2.301764 6.355285 3.353323 2.059409 35 H 4.377551 4.973267 6.953531 2.516181 5.183564 36 H 4.786384 3.942317 5.459471 3.088770 5.175385 37 H 3.819866 4.631925 7.073286 3.839013 5.939216 38 H 5.213669 4.605514 6.405975 0.977035 2.440561 39 H 6.462997 4.493011 4.499415 2.319493 3.869517 40 H 6.929774 2.571504 2.608266 5.839985 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470591 42 H 5.868731 3.415434 6.113239 4.877755 2.132966 43 H 2.449011 6.808225 11.101779 6.192165 6.687865 44 H 8.019489 6.365052 7.119604 4.617955 3.129902 45 H 4.442810 8.692041 12.671439 7.061769 7.970950 46 H 4.898033 7.424178 10.143888 3.962491 5.976661 47 H 6.786612 10.847474 14.530954 8.518973 9.634353 48 H 7.114954 9.884685 12.409018 6.215295 8.084445 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609533 10.634257 12.619149 0.000000 10 C 3.223550 2.977720 4.496188 10.363226 0.000000 11 C 2.493973 4.455578 5.939487 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387109 1.547111 13 C 4.667685 3.429264 4.403602 11.811609 1.535048 14 C 3.024191 5.381472 7.022433 10.093707 2.551651 15 C 1.297229 4.886510 6.488278 8.869277 2.556515 16 C 5.517530 4.309032 4.669805 12.910735 2.578574 17 C 5.497029 3.725156 4.736831 12.209908 2.547213 18 C 1.376749 5.972375 7.734903 6.866381 4.435157 19 C 6.848782 5.234995 5.222386 14.210225 3.868332 20 C 6.832542 4.752537 5.280440 13.565737 3.843193 21 C 6.033061 2.198800 1.322379 12.217596 3.600858 22 C 2.313937 6.467524 7.934237 7.778900 4.814400 23 C 7.394417 5.396469 5.486753 14.486445 4.333887 24 C 2.451910 6.674427 8.569333 5.396371 5.539185 25 C 6.379869 1.324081 1.352869 11.665257 4.125835 26 C 3.741733 7.859457 9.644527 4.833329 6.831514 27 C 2.825747 6.459686 8.534813 4.836368 5.589057 28 C 4.875512 8.708236 10.559780 3.510786 7.926309 29 C 4.210826 7.463980 9.553100 3.513664 6.879899 30 C 5.069505 8.536797 10.523255 2.592375 7.953558 31 C 6.464841 9.663501 11.654146 1.162900 9.269888 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931743 2.727349 4.165239 9.403441 2.158223 34 H 4.035031 3.302301 3.920739 11.067075 2.193609 35 H 2.790004 5.280795 7.162724 9.304266 2.824951 36 H 4.061025 5.508385 6.979658 11.054959 2.766180 37 H 3.260364 6.386675 7.983230 10.143527 3.501704 38 H 3.771064 1.927692 4.060082 9.676658 1.934087 39 H 5.267571 3.577579 4.978970 11.507548 2.704054 40 H 7.580472 6.066836 5.770929 15.048755 4.731673 41 H 7.575998 5.333839 5.874451 13.979526 4.713006 42 H 6.384542 3.228064 2.150396 12.828791 4.008292 43 H 3.357448 7.326753 8.676281 7.751873 5.834319 44 H 7.085309 2.103133 2.148642 11.821503 4.961084 45 H 4.105506 8.282546 9.911913 5.634794 7.129415 46 H 2.441786 5.708241 7.866260 5.657898 4.799445 47 H 5.843153 9.662318 11.438485 3.490120 8.908827 48 H 4.840442 7.591822 9.740624 3.495447 7.202456 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163786 3.101741 1.395333 3.840868 4.487819 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674172 4.430592 5.906456 4.277751 2.220352 19 C 4.441621 4.406377 2.451469 4.858860 5.824876 20 C 4.739308 4.810588 2.442033 4.682427 6.167719 21 C 4.904416 2.535390 3.620228 6.122288 5.429755 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190298 6.526999 24 C 4.937443 5.543379 7.039905 5.328385 3.582639 25 C 5.643582 3.476210 4.234972 6.569860 6.144495 26 C 6.169193 6.689532 8.337950 6.600706 4.730884 27 C 5.212649 5.777974 7.045876 5.373705 4.116128 28 C 7.358902 7.810979 9.438499 7.674797 5.977200 29 C 6.574465 7.043215 8.314338 6.644278 5.501769 30 C 7.539533 7.971577 9.434573 7.699983 6.305959 31 C 8.913910 9.291641 10.732738 9.006054 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139318 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112287 35 H 2.163328 4.173768 3.550873 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745171 39 H 3.748196 3.875577 2.128540 3.623741 4.939888 40 H 5.154343 5.089973 3.427464 5.639890 6.465343 41 H 5.621766 5.719645 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923201 6.399906 5.613216 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285573 6.982856 45 H 6.358056 6.877043 8.610106 6.906319 4.863029 46 H 4.554671 5.167807 6.194158 4.614012 3.703126 47 H 8.300479 8.719306 10.425329 8.649487 6.876041 48 H 7.036414 7.468401 8.560267 6.974956 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749319 4.310694 6.805446 4.513111 4.996266 22 C 6.654342 7.295806 1.373546 8.005632 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797608 1.470274 9.262299 9.166515 25 C 4.891067 4.357385 7.234409 5.566051 5.089737 26 C 9.125714 9.157980 2.511751 10.491472 10.523050 27 C 8.103114 7.571864 2.480184 9.406863 8.945050 28 C 10.318579 10.149676 3.780782 11.677299 11.528211 29 C 9.422737 8.738920 3.760231 10.709524 10.101957 30 C 10.458640 9.968728 4.274034 11.783287 11.343956 31 C 11.803157 11.185472 5.703488 13.113489 12.551175 32 H 2.739081 3.840410 4.309392 3.964936 4.806070 33 H 4.138073 4.493651 3.601888 5.471380 5.750681 34 H 2.892990 4.130118 4.760262 4.172760 5.125793 35 H 4.573128 3.844171 4.086317 5.594148 4.999561 36 H 3.385462 2.992915 5.344235 4.165922 3.840263 37 H 4.555324 4.623511 4.298512 5.515392 5.570463 38 H 4.028244 2.921370 4.919087 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673530 4.796426 7.078580 4.364081 5.360501 43 H 7.572297 8.335508 2.219036 8.912429 9.585645 44 H 5.780117 4.911279 7.940748 6.351340 5.550896 45 H 9.253193 9.552988 2.745352 10.620595 10.891503 46 H 7.335035 6.607425 2.664310 8.594650 7.969985 47 H 11.252831 11.181911 4.657736 12.619995 12.558923 48 H 9.759413 8.818153 4.628111 10.992001 10.148712 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063314 8.846822 0.000000 24 C 7.786019 2.540563 9.801304 0.000000 25 C 2.087619 7.659420 5.630177 7.912489 0.000000 26 C 8.847642 3.033577 11.104912 1.402816 9.047200 27 C 7.918432 3.774904 9.755222 1.402566 7.686469 28 C 9.873906 4.416549 12.207280 2.425100 9.858142 29 C 9.047744 4.958018 10.988542 2.425083 8.621159 30 C 9.970246 5.223011 12.161126 2.803999 9.669423 31 C 11.190924 6.628979 13.430968 4.233473 10.738280 32 H 4.946819 4.215609 4.831421 5.688059 6.037823 33 H 3.207409 3.818870 6.134438 4.615531 3.868704 34 H 2.649753 4.587633 5.116976 6.016644 4.136121 35 H 6.394346 4.860309 5.746446 4.886338 6.514139 36 H 6.149230 5.780915 4.332972 6.391113 6.576131 37 H 7.005728 4.634503 5.942484 5.357871 7.589634 38 H 3.681413 5.662935 5.141187 5.599649 3.149104 39 H 4.699351 7.278292 3.375277 7.419477 4.306500 40 H 5.019334 8.504632 2.161953 9.976475 6.308737 41 H 5.786034 9.433602 2.144037 9.841826 5.563818 42 H 1.081225 6.933371 5.151052 8.175999 3.147224 43 H 7.604790 1.080540 9.817460 2.949980 8.465621 44 H 3.132856 8.480298 6.223482 8.477136 1.081300 45 H 9.022575 2.738778 11.351469 2.164044 9.449661 46 H 7.295112 4.034303 8.845746 2.145321 6.955598 47 H 10.738668 5.079315 13.199940 3.408909 10.783049 48 H 9.356969 5.899335 11.139329 3.408914 8.699825 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721029 2.453248 2.454568 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711259 4.899729 6.804207 6.136590 6.993267 34 H 7.054668 6.459484 8.268220 7.765145 8.588256 35 H 6.218213 4.678504 7.157643 5.863369 7.011506 36 H 7.681718 6.358347 8.739048 7.596723 8.708123 37 H 6.509732 5.556612 7.608101 6.806788 7.743835 38 H 6.931573 5.233671 7.778668 6.306017 7.511937 39 H 8.809206 7.014399 9.693012 8.088990 9.378344 40 H 11.146727 10.229905 12.381620 11.560002 12.577643 41 H 11.223120 9.490941 12.155844 10.570244 11.864580 42 H 9.169173 8.471484 10.276768 9.657536 10.504962 43 H 2.928298 4.320988 4.264207 5.322740 5.305431 44 H 9.610221 8.099972 10.308294 8.911060 9.992328 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308636 3.266091 0.000000 34 H 9.947897 2.613179 1.780647 0.000000 35 H 8.253533 3.059570 4.236408 4.734748 0.000000 36 H 9.986892 2.501908 4.709841 4.536119 1.776806 37 H 9.053689 2.480243 4.848698 4.879250 1.774771 38 H 8.676357 4.034271 2.581471 3.457316 3.469739 39 H 10.526386 4.294651 4.527796 4.586460 3.524160 40 H 13.934619 4.494934 6.149069 4.652551 6.469009 41 H 13.009060 5.783254 6.605272 6.127332 5.557050 42 H 11.772434 4.907615 3.594989 2.551402 6.828957 43 H 6.640984 5.149686 4.662027 5.370422 5.916746 44 H 10.962722 6.969926 4.761707 5.188189 7.111024 45 H 4.582913 6.844981 5.921271 7.079260 6.683499 46 H 4.601502 5.562987 4.406991 5.949197 3.821476 47 H 2.673087 8.957341 7.696122 9.110830 8.177075 48 H 2.675442 8.042480 6.624602 8.287327 6.081258 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810021 0.000000 39 H 3.128248 4.679208 2.436524 0.000000 40 H 4.977235 6.168501 6.063167 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415366 7.181847 4.510657 5.360606 4.650398 43 H 6.817139 5.595816 6.657950 8.339778 9.342865 44 H 7.260024 8.336291 3.674930 4.696775 7.128561 45 H 7.993370 6.720327 7.462439 9.316093 11.186734 46 H 5.525633 4.944595 4.318917 5.993788 9.470380 47 H 9.725514 8.521625 8.810719 10.751664 13.286374 48 H 7.841974 7.221290 6.389067 8.062060 11.900627 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478928 7.598377 0.000000 44 H 5.837694 4.163681 9.288344 0.000000 45 H 11.662570 9.220998 2.269550 10.095541 0.000000 46 H 8.469987 7.912907 4.787382 7.344805 4.295206 47 H 13.207961 11.094227 4.716705 11.239987 2.456076 48 H 10.513075 10.057262 6.343989 8.869007 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382673453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3501 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2426 768. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 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 0.000000290 -0.000001250 -0.000000717 2 9 0.000000052 -0.000000830 -0.000000283 3 9 0.000000030 0.000000167 -0.000000158 4 8 -0.000000137 0.000000392 0.000000155 5 7 0.000000077 -0.000000428 0.000001040 6 7 0.000000150 -0.000000202 -0.000000490 7 7 -0.000000400 -0.000000207 0.000000759 8 7 -0.000000416 -0.000000749 0.000001221 9 7 -0.000000093 0.000001039 0.000000158 10 6 -0.000000009 -0.000000039 -0.000000016 11 6 0.000000042 -0.000000105 -0.000000514 12 6 -0.000000039 -0.000000421 0.000000393 13 6 0.000000024 0.000000050 -0.000000076 14 6 0.000000127 0.000000286 -0.000000854 15 6 -0.000000043 -0.000000090 -0.000000389 16 6 0.000000024 -0.000000388 -0.000000171 17 6 -0.000000013 0.000000457 0.000000081 18 6 0.000000098 -0.000000340 -0.000000343 19 6 0.000000166 -0.000000336 -0.000000132 20 6 -0.000000006 0.000000530 -0.000000011 21 6 -0.000000076 -0.000000393 0.000001122 22 6 0.000000109 -0.000000519 -0.000000481 23 6 -0.000000086 0.000000110 -0.000000183 24 6 0.000000050 -0.000000031 -0.000000231 25 6 0.000000037 0.000000463 0.000001968 26 6 0.000000028 -0.000000219 -0.000000325 27 6 -0.000000059 0.000000482 -0.000000107 28 6 0.000000018 0.000000008 -0.000000076 29 6 -0.000000150 0.000000772 -0.000000090 30 6 -0.000000061 0.000000527 -0.000000025 31 6 0.000000100 0.000000885 -0.000000029 32 1 0.000000150 -0.000000464 -0.000000687 33 1 -0.000000016 -0.000000421 0.000000410 34 1 0.000000049 -0.000000784 0.000000212 35 1 0.000000060 0.000000623 -0.000000742 36 1 0.000000084 0.000000419 -0.000000897 37 1 0.000000154 0.000000187 -0.000001232 38 1 -0.000000136 0.000000452 0.000000521 39 1 -0.000000052 0.000000803 0.000000115 40 1 0.000000072 -0.000000663 -0.000000327 41 1 -0.000000091 0.000000882 0.000000044 42 1 -0.000000012 -0.000001031 0.000000955 43 1 0.000000129 -0.000001006 -0.000000570 44 1 -0.000000248 0.000000229 0.000001776 45 1 0.000000103 -0.000000543 -0.000000481 46 1 -0.000000056 0.000000639 -0.000000099 47 1 0.000000059 -0.000000082 -0.000000269 48 1 -0.000000083 0.000001140 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001968 RMS 0.000000503 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 0.000000061 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= 2.32D-11 DEPred=-1.19D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-8.86787511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.095416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735727 2.573457 2 9 0 -3.567715 -1.080800 1.756221 3 9 0 -7.015167 -1.102647 -1.407333 4 8 0 -0.869542 0.254837 -1.276630 5 7 0 -2.101410 2.039940 0.701060 6 7 0 1.542116 -1.029972 0.243575 7 7 0 -1.792105 2.733224 -0.416286 8 7 0 -3.458183 3.759791 0.705547 9 7 0 8.625535 0.996976 -1.659493 10 6 0 -1.554068 -0.222829 -0.148142 11 6 0 -0.890935 -1.577610 0.259572 12 6 0 -1.412762 0.801640 1.002532 13 6 0 -3.035296 -0.462272 -0.472183 14 6 0 -0.803688 -2.531195 -0.935100 15 6 0 0.471256 -1.400494 0.875061 16 6 0 -3.968251 -0.876542 0.479096 17 6 0 -3.517115 -0.278010 -1.770391 18 6 0 2.642940 -0.980772 1.068926 19 6 0 -5.306172 -1.098197 0.197459 20 6 0 -4.851312 -0.488156 -2.104648 21 6 0 -3.097130 2.664157 1.352008 22 6 0 2.394492 -1.330962 2.373636 23 6 0 -5.726276 -0.895024 -1.109085 24 6 0 3.935802 -0.567075 0.504064 25 6 0 -2.635846 3.752551 -0.368680 26 6 0 5.120701 -0.612682 1.253617 27 6 0 3.993199 -0.111798 -0.821312 28 6 0 6.326428 -0.211298 0.702667 29 6 0 5.194623 0.291261 -1.382642 30 6 0 6.371499 0.245304 -0.622805 31 6 0 7.614124 0.659714 -1.195123 32 1 0 -1.539170 -2.019393 1.023182 33 1 0 -0.350881 1.020546 1.141930 34 1 0 -1.825742 0.413256 1.933566 35 1 0 -0.142110 -2.116927 -1.697053 36 1 0 -1.792075 -2.691354 -1.373494 37 1 0 -0.407296 -3.498349 -0.614851 38 1 0 -1.043317 1.214372 -1.337375 39 1 0 -2.808359 0.031746 -2.530126 40 1 0 -5.993345 -1.417628 0.971683 41 1 0 -5.213281 -0.341958 -3.116035 42 1 0 -3.514929 2.294114 2.278052 43 1 0 3.077212 -1.367820 3.210357 44 1 0 -2.648508 4.514073 -1.136231 45 1 0 5.108000 -0.972496 2.277387 46 1 0 3.076947 -0.079038 -1.400296 47 1 0 7.237924 -0.251424 1.289570 48 1 0 5.229518 0.643758 -2.408132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623874 4.273436 6.295121 0.000000 5 N 5.083535 3.605889 6.202111 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126956 4.786328 7 N 5.943740 4.734909 6.555643 2.780957 1.350842 8 N 7.164158 4.954517 6.384332 4.786940 2.190603 9 N 9.356669 12.831976 15.783014 9.531728 11.033011 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840160 12 C 3.680470 2.958961 6.389108 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121493 6.391105 2.807659 5.025572 15 C 1.752094 4.146316 7.832276 3.027810 4.299474 16 C 5.225331 1.353957 3.590742 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745426 3.672218 18 C 2.539673 6.249369 9.971246 4.400670 5.636390 19 C 6.528652 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134264 4.671748 21 C 5.965248 3.795991 6.095391 4.204368 1.343442 22 C 1.713746 5.999308 10.143448 5.147147 5.862903 23 C 7.489791 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624604 11.129420 5.190158 6.579002 25 C 7.083942 5.361425 6.620438 4.022214 2.088780 26 C 4.709848 8.715521 12.433825 6.560316 7.713664 27 C 4.973598 8.046742 11.068393 4.897753 6.640170 28 C 6.084225 9.987997 13.536792 7.477759 8.723333 29 C 6.292201 9.408165 12.289123 6.065201 7.786641 30 C 6.770533 10.305644 13.477213 7.270506 8.761480 31 C 8.196129 11.695014 14.736590 8.493713 9.994606 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292277 3.891148 7.444420 2.589354 2.073134 34 H 3.408388 2.301766 6.355289 3.353323 2.059409 35 H 4.377547 4.973272 6.953532 2.516183 5.183565 36 H 4.786381 3.942322 5.459471 3.088768 5.175385 37 H 3.819860 4.631930 7.073285 3.839014 5.939217 38 H 5.213677 4.605513 6.405971 0.977034 2.440562 39 H 6.462998 4.493011 4.499416 2.319490 3.869520 40 H 6.929778 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754749 5.470594 42 H 5.868736 3.415427 6.113241 4.877755 2.132966 43 H 2.449010 6.808226 11.101778 6.192167 6.687864 44 H 8.019497 6.365048 7.119604 4.617957 3.129902 45 H 4.442810 8.692029 12.671435 7.061755 7.970895 46 H 4.898034 7.424194 10.143894 3.962517 5.976717 47 H 6.786612 10.847463 14.530948 8.518961 9.634306 48 H 7.114955 9.884697 12.409022 6.215311 8.084485 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609534 10.634253 12.619144 0.000000 10 C 3.223550 2.977720 4.496188 10.363224 0.000000 11 C 2.493974 4.455579 5.939487 10.043630 1.562500 12 C 3.558387 2.426513 3.608686 10.387104 1.547112 13 C 4.667686 3.429263 4.403601 11.811608 1.535048 14 C 3.024192 5.381472 7.022434 10.093709 2.551651 15 C 1.297229 4.886513 6.488279 8.869278 2.556516 16 C 5.517532 4.309029 4.669800 12.910735 2.578575 17 C 5.497028 3.725156 4.736832 12.209907 2.547212 18 C 1.376750 5.972374 7.734901 6.866382 4.435156 19 C 6.848783 5.234991 5.222381 14.210224 3.868332 20 C 6.832542 4.752536 5.280441 13.565735 3.843193 21 C 6.033060 2.198800 1.322379 12.217589 3.600858 22 C 2.313936 6.467524 7.934236 7.778902 4.814400 23 C 7.394418 5.396466 5.486751 14.486444 4.333887 24 C 2.451910 6.674424 8.569328 5.396372 5.539183 25 C 6.379870 1.324081 1.352869 11.665251 4.125837 26 C 3.741735 7.859424 9.644488 4.833329 6.831504 27 C 2.825745 6.459717 8.534846 4.836369 5.589065 28 C 4.875513 8.708206 10.559743 3.510786 7.926299 29 C 4.210824 7.464007 9.553129 3.513665 6.879905 30 C 5.069505 8.536793 10.523250 2.592375 7.953557 31 C 6.464841 9.663498 11.654141 1.162900 9.269886 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931740 2.727349 4.165240 9.403433 2.158223 34 H 4.035027 3.302301 3.920739 11.067068 2.193609 35 H 2.790005 5.280797 7.162726 9.304268 2.824953 36 H 4.061026 5.508384 6.979657 11.054961 2.766180 37 H 3.260367 6.386676 7.983230 10.143533 3.501704 38 H 3.771067 1.927693 4.060082 9.676658 1.934086 39 H 5.267570 3.577580 4.978973 11.507545 2.704053 40 H 7.580475 6.066832 5.770923 15.048756 4.731674 41 H 7.575997 5.333839 5.874454 13.979524 4.713006 42 H 6.384540 3.228064 2.150396 12.828784 4.008291 43 H 3.357448 7.326756 8.676282 7.751876 5.834319 44 H 7.085310 2.103133 2.148642 11.821498 4.961085 45 H 4.105511 8.282493 9.911847 5.634794 7.129399 46 H 2.441780 5.708307 7.866327 5.657899 4.799465 47 H 5.843156 9.662272 11.438428 3.490120 8.908813 48 H 4.840439 7.591871 9.740678 3.495448 7.202469 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078118 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163789 3.101742 1.395334 3.840871 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430589 5.906456 4.277754 2.220352 19 C 4.441622 4.406378 2.451469 4.858862 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620228 6.122289 5.429755 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071456 5.093525 2.798980 5.190299 6.527000 24 C 4.937444 5.543373 7.039904 5.328389 3.582640 25 C 5.643583 3.476210 4.234974 6.569863 6.144497 26 C 6.169196 6.689505 8.337943 6.600724 4.730887 27 C 5.212647 5.777991 7.045883 5.373690 4.116127 28 C 7.358905 7.810955 9.438492 7.674813 5.977202 29 C 6.574463 7.043228 8.314343 6.644266 5.501768 30 C 7.539533 7.971571 9.434572 7.699986 6.305959 31 C 8.913910 9.291636 10.732737 9.006057 7.716909 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235992 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745174 39 H 3.748193 3.875577 2.128540 3.623738 4.939886 40 H 5.154346 5.089975 3.427464 5.639894 6.465346 41 H 5.621764 5.719647 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923201 6.399905 5.613215 43 H 4.949479 5.453523 7.193321 5.796519 3.499383 44 H 6.491990 4.459096 5.035333 7.285576 6.982859 45 H 6.358063 6.877001 8.610094 6.906349 4.863033 46 H 4.554665 5.167848 6.194172 4.613979 3.703123 47 H 8.300483 8.719271 10.425319 8.649510 6.876044 48 H 7.036410 7.468429 8.560277 6.974934 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749317 4.310697 6.805442 4.513110 4.996269 22 C 6.654343 7.295804 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797607 1.470274 9.262299 9.166514 25 C 4.891066 4.357390 7.234407 5.566050 5.089741 26 C 9.125708 9.157974 2.511752 10.491467 10.523045 27 C 8.103121 7.571868 2.480184 9.406869 8.945053 28 C 10.318573 10.149670 3.780783 11.677294 11.528206 29 C 9.422743 8.738923 3.760231 10.709528 10.101959 30 C 10.458640 9.968726 4.274034 11.783286 11.343955 31 C 11.803156 11.185470 5.703488 13.113489 12.551173 32 H 2.739083 3.840408 4.309393 3.964938 4.806068 33 H 4.138074 4.493651 3.601884 5.471381 5.750681 34 H 2.892993 4.130120 4.760256 4.172763 5.125797 35 H 4.573132 3.844171 4.086318 5.594151 4.999561 36 H 3.385465 2.992912 5.344236 4.165924 3.840260 37 H 4.555326 4.623508 4.298517 5.515393 5.570461 38 H 4.028241 2.921367 4.919089 5.086809 4.241242 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673527 4.796428 7.078574 4.364080 5.360504 43 H 7.572298 8.335507 2.219037 8.912429 9.585644 44 H 5.780115 4.911283 7.940747 6.351337 5.550899 45 H 9.253182 9.552979 2.745353 10.620587 10.891497 46 H 7.335048 6.607436 2.664309 8.594660 7.969992 47 H 11.252822 11.181901 4.657736 12.619987 12.558916 48 H 9.759423 8.818160 4.628111 10.992009 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786013 2.540563 9.801303 0.000000 25 C 2.087618 7.659419 5.630178 7.912484 0.000000 26 C 8.847604 3.033576 11.104908 1.402817 9.047161 27 C 7.918460 3.774906 9.755226 1.402566 7.686502 28 C 9.873871 4.416549 12.207276 2.425100 9.858105 29 C 9.047767 4.958020 10.988545 2.425083 8.621188 30 C 9.970239 5.223013 12.161125 2.804000 9.669417 31 C 11.190917 6.628981 13.430967 4.233474 10.738274 32 H 4.946818 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818869 6.134439 4.615524 3.868703 34 H 2.649754 4.587628 5.116980 6.016636 4.136121 35 H 6.394348 4.860309 5.746448 4.886341 6.514144 36 H 6.149230 5.780916 4.332973 6.391116 6.576132 37 H 7.005728 4.634506 5.942484 5.357877 7.589637 38 H 3.681413 5.662938 5.141184 5.599650 3.149106 39 H 4.699355 7.278290 3.375277 7.419475 4.306507 40 H 5.019331 8.504634 2.161953 9.976476 6.308734 41 H 5.786038 9.433601 2.144037 9.841825 5.563824 42 H 1.081225 6.933366 5.151054 8.175991 3.147224 43 H 7.604788 1.080540 9.817460 2.949981 8.465621 44 H 3.132855 8.480298 6.223482 8.477132 1.081300 45 H 9.022512 2.738774 11.351463 2.164044 9.449597 46 H 7.295171 4.034305 8.845754 2.145320 6.955667 47 H 10.738614 5.079314 13.199933 3.408909 10.782993 48 H 9.357014 5.899338 11.139335 3.408915 8.699880 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810713 6.135811 8.077101 7.514723 8.391472 33 H 5.711227 4.899750 6.804178 6.136605 6.993260 34 H 7.054640 6.459497 8.268195 7.765155 8.588248 35 H 6.218230 4.678487 7.157657 5.863356 7.011508 36 H 7.681735 6.358333 8.739062 7.596711 8.708124 37 H 6.509762 5.556592 7.608127 6.806772 7.743841 38 H 6.931557 5.233693 7.778653 6.306035 7.511937 39 H 8.809199 7.014402 9.693005 8.088992 9.378341 40 H 11.146723 10.229911 12.381616 11.560007 12.577643 41 H 11.223116 9.490943 12.155840 10.570245 11.864578 42 H 9.169134 8.471508 10.276733 9.657556 10.504954 43 H 2.928295 4.320992 4.264206 5.322745 5.305434 44 H 9.610181 8.100008 10.308256 8.911091 9.992323 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308629 3.266093 0.000000 34 H 9.947889 2.613180 1.780647 0.000000 35 H 8.253535 3.059570 4.236407 4.734748 0.000000 36 H 9.986894 2.501909 4.709841 4.536120 1.776806 37 H 9.053695 2.480242 4.848698 4.879249 1.774771 38 H 8.676357 4.034271 2.581471 3.457316 3.469740 39 H 10.526383 4.294649 4.527794 4.586462 3.524158 40 H 13.934619 4.494936 6.149072 4.652556 6.469013 41 H 13.009057 5.783252 6.605272 6.127336 5.557050 42 H 11.772427 4.907614 3.594990 2.551402 6.828957 43 H 6.640987 5.149686 4.662028 5.370417 5.916745 44 H 10.962717 6.969927 4.761705 5.188189 7.111028 45 H 4.582913 6.844990 5.921221 7.079215 6.683528 46 H 4.601503 5.562981 4.407040 5.949231 3.821437 47 H 2.673087 8.957346 7.696081 9.110794 8.177097 48 H 2.675443 8.042475 6.624632 8.287349 6.081233 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810022 0.000000 39 H 3.128243 4.679204 2.436521 0.000000 40 H 4.977239 6.168503 6.063164 4.950504 0.000000 41 H 4.501196 6.270264 4.793161 2.503317 4.298256 42 H 6.415365 7.181845 4.510657 5.360609 4.650395 43 H 6.817139 5.595817 6.657954 8.339777 9.342866 44 H 7.260024 8.336293 3.674932 4.696782 7.128557 45 H 7.993399 6.720377 7.462412 9.316084 11.186727 46 H 5.525602 4.944549 4.318963 5.993798 9.470391 47 H 9.725536 8.521663 8.810695 10.751654 13.286368 48 H 7.841951 7.221259 6.389098 8.062066 11.900635 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478927 7.598373 0.000000 44 H 5.837699 4.163681 9.288345 0.000000 45 H 11.662565 9.220935 2.269540 10.095476 0.000000 46 H 8.469992 7.912959 4.787387 7.344878 4.295206 47 H 13.207954 11.094174 4.716703 11.239929 2.456075 48 H 10.513078 10.057303 6.343995 8.869067 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380180281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2975 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2546 2083. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000036 -0.000000559 -0.000000518 2 9 0.000000145 -0.000000826 -0.000000246 3 9 -0.000000074 0.000000149 -0.000000201 4 8 0.000000034 0.000000440 0.000000167 5 7 -0.000000317 -0.000000280 0.000000688 6 7 -0.000000057 0.000000180 -0.000000268 7 7 0.000000122 0.000000309 0.000001424 8 7 0.000000124 -0.000000195 0.000001832 9 7 -0.000000186 0.000001016 0.000000187 10 6 -0.000000025 -0.000000033 0.000000019 11 6 0.000000126 -0.000000181 -0.000000550 12 6 0.000000031 -0.000000495 0.000000340 13 6 -0.000000073 -0.000000036 -0.000000017 14 6 0.000000032 0.000000329 -0.000000887 15 6 0.000000230 -0.000000522 -0.000000608 16 6 0.000000163 -0.000000346 -0.000000222 17 6 -0.000000032 0.000000488 0.000000044 18 6 0.000000058 -0.000000183 -0.000000423 19 6 -0.000000072 -0.000000353 -0.000000305 20 6 -0.000000046 0.000000539 -0.000000029 21 6 -0.000000127 -0.000000888 0.000001071 22 6 0.000000138 -0.000001016 -0.000000584 23 6 0.000000138 0.000000119 -0.000000013 24 6 0.000000024 0.000000035 -0.000000324 25 6 -0.000000483 -0.000000442 0.000001031 26 6 0.000000114 -0.000000181 -0.000000373 27 6 0.000000010 0.000000510 -0.000000128 28 6 -0.000000005 0.000000087 -0.000000358 29 6 0.000000014 0.000000762 0.000000062 30 6 -0.000000068 0.000000532 -0.000000028 31 6 -0.000000074 0.000000809 0.000000068 32 1 0.000000112 -0.000000460 -0.000000636 33 1 -0.000000029 -0.000000454 0.000000435 34 1 0.000000007 -0.000000823 0.000000263 35 1 0.000000052 0.000000604 -0.000000742 36 1 0.000000104 0.000000400 -0.000000912 37 1 0.000000161 0.000000204 -0.000001254 38 1 -0.000000062 0.000000440 0.000000499 39 1 -0.000000116 0.000000767 0.000000140 40 1 0.000000118 -0.000000664 -0.000000290 41 1 -0.000000067 0.000000883 0.000000060 42 1 -0.000000087 -0.000001000 0.000000989 43 1 0.000000184 -0.000001066 -0.000000546 44 1 -0.000000283 0.000000336 0.000001773 45 1 0.000000120 -0.000000628 -0.000000445 46 1 -0.000000030 0.000000688 -0.000000082 47 1 0.000000039 -0.000000140 -0.000000252 48 1 -0.000000122 0.000001148 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001832 RMS 0.000000505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000060 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -3.68D-11 DEPred=-2.10D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-8.22031760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. 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 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 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0.00000 0.00000 0.00000 -3.13571 D102 0.01444 0.00000 0.00000 0.00000 0.00000 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12797 0.00000 0.00000 0.00001 0.00001 -3.12796 D105 3.13657 0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00305 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D108 3.13934 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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=-1.484283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735703 2.573465 2 9 0 -3.567712 -1.080802 1.756222 3 9 0 -7.015166 -1.102658 -1.407330 4 8 0 -0.869541 0.254836 -1.276630 5 7 0 -2.101415 2.039942 0.701054 6 7 0 1.542117 -1.029965 0.243578 7 7 0 -1.792108 2.733224 -0.416293 8 7 0 -3.458188 3.759793 0.705535 9 7 0 8.625538 0.996967 -1.659494 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890934 -1.577607 0.259576 12 6 0 -1.412766 0.801643 1.002530 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803684 -2.531194 -0.935094 15 6 0 0.471256 -1.400485 0.875065 16 6 0 -3.968249 -0.876545 0.479096 17 6 0 -3.517115 -0.278014 -1.770391 18 6 0 2.642941 -0.980765 1.068929 19 6 0 -5.306170 -1.098203 0.197460 20 6 0 -4.851313 -0.488163 -2.104647 21 6 0 -3.097136 2.664160 1.351998 22 6 0 2.394492 -1.330949 2.373641 23 6 0 -5.726275 -0.895032 -1.109083 24 6 0 3.935803 -0.567073 0.504065 25 6 0 -2.635853 3.752548 -0.368694 26 6 0 5.120709 -0.612720 1.253606 27 6 0 3.993194 -0.111761 -0.821299 28 6 0 6.326436 -0.211339 0.702655 29 6 0 5.194619 0.291296 -1.382629 30 6 0 6.371502 0.245300 -0.622805 31 6 0 7.614127 0.659707 -1.195123 32 1 0 -1.539168 -2.019389 1.023187 33 1 0 -0.350885 1.020551 1.141930 34 1 0 -1.825748 0.413261 1.933564 35 1 0 -0.142108 -2.116926 -1.697049 36 1 0 -1.792070 -2.691357 -1.373487 37 1 0 -0.407289 -3.498346 -0.614843 38 1 0 -1.043316 1.214372 -1.337377 39 1 0 -2.808361 0.031742 -2.530126 40 1 0 -5.993342 -1.417636 0.971686 41 1 0 -5.213283 -0.341966 -3.116034 42 1 0 -3.514936 2.294120 2.278044 43 1 0 3.077212 -1.367802 3.210362 44 1 0 -2.648514 4.514068 -1.136247 45 1 0 5.108012 -0.972566 2.277364 46 1 0 3.076937 -0.078972 -1.400274 47 1 0 7.237938 -0.251496 1.289548 48 1 0 5.229509 0.643820 -2.408109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434415 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623869 4.273435 6.295123 0.000000 5 N 5.083526 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329261 8.715381 3.126954 4.786329 7 N 5.943730 4.734912 6.555645 2.780956 1.350842 8 N 7.164149 4.954524 6.384334 4.786940 2.190602 9 N 9.356668 12.831975 15.783017 9.531730 11.033019 10 C 3.868394 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364776 2.391283 3.840160 12 C 3.680462 2.958960 6.389106 2.405964 1.448624 13 C 5.015972 2.373148 4.138111 2.419065 2.917140 14 C 3.915309 4.121489 6.391106 2.807659 5.025572 15 C 1.752095 4.146312 7.832276 3.027808 4.299472 16 C 5.225326 1.353957 3.590743 3.736923 3.469904 17 C 6.255215 3.617185 3.612230 2.745429 3.672215 18 C 2.539673 6.249367 9.971246 4.400669 5.636392 19 C 6.528648 2.335011 2.344363 4.866964 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671745 21 C 5.965239 3.795996 6.095389 4.204367 1.343442 22 C 1.713746 5.999305 10.143447 5.147145 5.862904 23 C 7.489788 3.592197 1.339141 4.993809 5.003026 24 C 3.981608 7.624602 11.129421 5.190159 6.579008 25 C 7.083933 5.361427 6.620436 4.022212 2.088780 26 C 4.709848 8.715525 12.433827 6.560323 7.713689 27 C 4.973597 8.046736 11.068392 4.897746 6.640154 28 C 6.084225 9.988000 13.536796 7.477766 8.723357 29 C 6.292200 9.408160 12.289123 6.065196 7.786630 30 C 6.770532 10.305643 13.477215 7.270508 8.761487 31 C 8.196128 11.695013 14.736593 8.493715 9.994614 32 H 2.772039 2.352292 6.060888 3.302977 4.110726 33 H 3.292266 3.891146 7.444419 2.589355 2.073134 34 H 3.408381 2.301763 6.355285 3.353323 2.059409 35 H 4.377551 4.973268 6.953532 2.516181 5.183564 36 H 4.786384 3.942318 5.459472 3.088770 5.175385 37 H 3.819867 4.631926 7.073287 3.839013 5.939216 38 H 5.213669 4.605514 6.405975 0.977035 2.440562 39 H 6.462997 4.493011 4.499415 2.319493 3.869517 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470591 42 H 5.868728 3.415433 6.113239 4.877755 2.132966 43 H 2.449011 6.808224 11.101778 6.192165 6.687864 44 H 8.019488 6.365051 7.119603 4.617955 3.129902 45 H 4.442810 8.692036 12.671438 7.061766 7.970935 46 H 4.898034 7.424183 10.143891 3.962500 5.976680 47 H 6.786612 10.847470 14.530953 8.518970 9.634341 48 H 7.114954 9.884689 12.409021 6.215301 8.084461 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609533 10.634260 12.619152 0.000000 10 C 3.223550 2.977720 4.496188 10.363227 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387111 1.547111 13 C 4.667686 3.429264 4.403602 11.811610 1.535048 14 C 3.024191 5.381471 7.022433 10.093706 2.551651 15 C 1.297229 4.886510 6.488278 8.869277 2.556515 16 C 5.517530 4.309031 4.669804 12.910736 2.578574 17 C 5.497029 3.725156 4.736831 12.209910 2.547213 18 C 1.376749 5.972375 7.734902 6.866381 4.435157 19 C 6.848782 5.234994 5.222385 14.210226 3.868332 20 C 6.832543 4.752537 5.280440 13.565739 3.843193 21 C 6.033061 2.198800 1.322379 12.217598 3.600858 22 C 2.313937 6.467523 7.934236 7.778901 4.814400 23 C 7.394418 5.396468 5.486753 14.486447 4.333887 24 C 2.451910 6.674428 8.569333 5.396371 5.539185 25 C 6.379870 1.324081 1.352869 11.665261 4.125835 26 C 3.741734 7.859449 9.644517 4.833329 6.831512 27 C 2.825747 6.459698 8.534826 4.836368 5.589060 28 C 4.875512 8.708230 10.559771 3.510786 7.926307 29 C 4.210825 7.463992 9.553113 3.513664 6.879902 30 C 5.069505 8.536799 10.523257 2.592375 7.953559 31 C 6.464841 9.663504 11.654149 1.162900 9.269889 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931742 2.727349 4.165239 9.403442 2.158223 34 H 4.035030 3.302301 3.920739 11.067075 2.193609 35 H 2.790004 5.280795 7.162724 9.304265 2.824951 36 H 4.061025 5.508385 6.979658 11.054958 2.766180 37 H 3.260364 6.386675 7.983230 10.143525 3.501704 38 H 3.771065 1.927693 4.060082 9.676661 1.934087 39 H 5.267572 3.577579 4.978970 11.507550 2.704054 40 H 7.580472 6.066835 5.770928 15.048756 4.731673 41 H 7.575999 5.333839 5.874451 13.979528 4.713006 42 H 6.384542 3.228064 2.150396 12.828793 4.008292 43 H 3.357448 7.326754 8.676280 7.751874 5.834318 44 H 7.085310 2.103133 2.148642 11.821508 4.961083 45 H 4.105507 8.282532 9.911894 5.634794 7.129411 46 H 2.441785 5.708263 7.866283 5.657898 4.799452 47 H 5.843154 9.662307 11.438471 3.490120 8.908824 48 H 4.840441 7.591841 9.740644 3.495447 7.202462 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163786 3.101741 1.395333 3.840868 4.487818 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674172 4.430592 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739308 4.810587 2.442033 4.682428 6.167719 21 C 4.904416 2.535390 3.620228 6.122288 5.429754 22 C 3.914605 4.574178 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543378 7.039905 5.328385 3.582639 25 C 5.643582 3.476210 4.234972 6.569860 6.144495 26 C 6.169194 6.689525 8.337948 6.600710 4.730885 27 C 5.212649 5.777981 7.045879 5.373699 4.116128 28 C 7.358902 7.810974 9.438498 7.674801 5.977201 29 C 6.574465 7.043221 8.314341 6.644273 5.501768 30 C 7.539533 7.971577 9.434574 7.699982 6.305959 31 C 8.913910 9.291642 10.732739 9.006054 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745171 39 H 3.748196 3.875577 2.128540 3.623741 4.939888 40 H 5.154343 5.089973 3.427464 5.639891 6.465343 41 H 5.621766 5.719645 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613215 43 H 4.949479 5.453523 7.193321 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285573 6.982857 45 H 6.358058 6.877032 8.610103 6.906327 4.863030 46 H 4.554669 5.167822 6.194164 4.614001 3.703125 47 H 8.300480 8.719298 10.425327 8.649493 6.876042 48 H 7.036413 7.468412 8.560272 6.974948 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819230 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310694 6.805445 4.513111 4.996266 22 C 6.654341 7.295805 1.373546 8.005631 8.559616 23 C 2.369242 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797609 1.470274 9.262299 9.166516 25 C 4.891067 4.357385 7.234409 5.566050 5.089737 26 C 9.125712 9.157979 2.511752 10.491470 10.523050 27 C 8.103117 7.571867 2.480184 9.406866 8.945052 28 C 10.318577 10.149676 3.780782 11.677298 11.528211 29 C 9.422740 8.738924 3.760231 10.709526 10.101960 30 C 10.458641 9.968729 4.274034 11.783287 11.343958 31 C 11.803157 11.185473 5.703488 13.113490 12.551176 32 H 2.739081 3.840409 4.309392 3.964936 4.806069 33 H 4.138073 4.493651 3.601887 5.471379 5.750681 34 H 2.892990 4.130118 4.760260 4.172760 5.125793 35 H 4.573129 3.844172 4.086317 5.594149 4.999562 36 H 3.385463 2.992915 5.344235 4.165923 3.840263 37 H 4.555324 4.623511 4.298512 5.515393 5.570463 38 H 4.028244 2.921370 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673530 4.796426 7.078579 4.364081 5.360501 43 H 7.572296 8.335508 2.219036 8.912427 9.585645 44 H 5.780117 4.911279 7.940749 6.351339 5.550895 45 H 9.253189 9.552986 2.745352 10.620592 10.891502 46 H 7.335040 6.607430 2.664310 8.594654 7.969989 47 H 11.252828 11.181909 4.657736 12.619993 12.558923 48 H 9.759417 8.818158 4.628111 10.992005 10.148716 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063313 8.846821 0.000000 24 C 7.786019 2.540563 9.801304 0.000000 25 C 2.087619 7.659420 5.630176 7.912490 0.000000 26 C 8.847632 3.033577 11.104911 1.402817 9.047191 27 C 7.918443 3.774905 9.755225 1.402566 7.686482 28 C 9.873898 4.416549 12.207280 2.425100 9.858134 29 C 9.047755 4.958018 10.988545 2.425083 8.621172 30 C 9.970247 5.223012 12.161127 2.803999 9.669426 31 C 11.190926 6.628980 13.430969 4.233473 10.738284 32 H 4.946819 4.215609 4.831420 5.688059 6.037823 33 H 3.207409 3.818869 6.134438 4.615531 3.868704 34 H 2.649753 4.587631 5.116976 6.016643 4.136121 35 H 6.394346 4.860310 5.746447 4.886339 6.514139 36 H 6.149230 5.780916 4.332974 6.391113 6.576130 37 H 7.005728 4.634504 5.942485 5.357870 7.589634 38 H 3.681413 5.662935 5.141187 5.599650 3.149104 39 H 4.699352 7.278293 3.375277 7.419478 4.306500 40 H 5.019333 8.504631 2.161953 9.976475 6.308736 41 H 5.786034 9.433602 2.144037 9.841827 5.563818 42 H 1.081225 6.933369 5.151052 8.175998 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465621 44 H 3.132856 8.480298 6.223481 8.477137 1.081300 45 H 9.022557 2.738777 11.351467 2.164044 9.449644 46 H 7.295132 4.034304 8.845750 2.145321 6.955622 47 H 10.738654 5.079315 13.199938 3.408909 10.783036 48 H 9.356987 5.899336 11.139333 3.408914 8.699846 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810709 6.135813 8.077098 7.514725 8.391471 33 H 5.711251 4.899738 6.804200 6.136597 6.993268 34 H 7.054661 6.459490 8.268215 7.765150 8.588255 35 H 6.218217 4.678498 7.157646 5.863364 7.011506 36 H 7.681723 6.358342 8.739051 7.596718 8.708122 37 H 6.509739 5.556603 7.608106 6.806780 7.743833 38 H 6.931569 5.233679 7.778665 6.306024 7.511939 39 H 8.809206 7.014403 9.693013 8.088993 9.378346 40 H 11.146725 10.229907 12.381618 11.560004 12.577643 41 H 11.223120 9.490944 12.155845 10.570247 11.864582 42 H 9.169163 8.471494 10.276759 9.657545 10.504962 43 H 2.928297 4.320989 4.264207 5.322741 5.305432 44 H 9.610212 8.099986 10.308286 8.911074 9.992331 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308637 3.266092 0.000000 34 H 9.947897 2.613179 1.780647 0.000000 35 H 8.253532 3.059570 4.236408 4.734748 0.000000 36 H 9.986891 2.501908 4.709841 4.536120 1.776806 37 H 9.053687 2.480243 4.848698 4.879250 1.774771 38 H 8.676359 4.034271 2.581471 3.457316 3.469738 39 H 10.526388 4.294651 4.527796 4.586461 3.524160 40 H 13.934620 4.494933 6.149069 4.652551 6.469010 41 H 13.009062 5.783253 6.605272 6.127332 5.557051 42 H 11.772436 4.907616 3.594989 2.551402 6.828957 43 H 6.640985 5.149686 4.662027 5.370420 5.916746 44 H 10.962727 6.969926 4.761707 5.188189 7.111023 45 H 4.582913 6.844983 5.921257 7.079247 6.683507 46 H 4.601502 5.562985 4.407008 5.949209 3.821463 47 H 2.673087 8.957342 7.696111 9.110821 8.177081 48 H 2.675442 8.042479 6.624614 8.287336 6.081249 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128248 4.679207 2.436524 0.000000 40 H 4.977237 6.168502 6.063167 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415366 7.181847 4.510657 5.360606 4.650397 43 H 6.817139 5.595817 6.657950 8.339778 9.342864 44 H 7.260023 8.336290 3.674930 4.696775 7.128560 45 H 7.993378 6.720340 7.462432 9.316092 11.186730 46 H 5.525623 4.944578 4.318933 5.993794 9.470384 47 H 9.725519 8.521633 8.810713 10.751663 13.286372 48 H 7.841966 7.221277 6.389079 8.062065 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478928 7.598375 0.000000 44 H 5.837694 4.163681 9.288344 0.000000 45 H 11.662569 9.220980 2.269547 10.095523 0.000000 46 H 8.469991 7.912925 4.787384 7.344830 4.295206 47 H 13.207960 11.094214 4.716705 11.239974 2.456075 48 H 10.513079 10.057278 6.343991 8.869031 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382500655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1349 330. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000286 -0.000001264 -0.000000716 2 9 0.000000059 -0.000000840 -0.000000244 3 9 0.000000089 0.000000175 -0.000000141 4 8 -0.000000125 0.000000371 0.000000137 5 7 0.000000071 -0.000000518 0.000001133 6 7 0.000000151 -0.000000223 -0.000000513 7 7 -0.000000338 -0.000000178 0.000000600 8 7 -0.000000363 -0.000000841 0.000001179 9 7 -0.000000013 0.000001065 0.000000122 10 6 0.000000019 -0.000000039 -0.000000039 11 6 0.000000043 -0.000000116 -0.000000513 12 6 -0.000000036 -0.000000446 0.000000365 13 6 0.000000079 0.000000075 -0.000000056 14 6 0.000000150 0.000000278 -0.000000856 15 6 -0.000000031 -0.000000073 -0.000000388 16 6 -0.000000051 -0.000000403 -0.000000150 17 6 -0.000000055 0.000000457 0.000000020 18 6 0.000000063 -0.000000343 -0.000000349 19 6 0.000000162 -0.000000335 -0.000000140 20 6 -0.000000039 0.000000519 0.000000010 21 6 -0.000000159 -0.000000237 0.000001110 22 6 0.000000120 -0.000000514 -0.000000452 23 6 -0.000000105 0.000000113 -0.000000220 24 6 0.000000089 -0.000000022 -0.000000228 25 6 -0.000000047 0.000000537 0.000002088 26 6 0.000000081 -0.000000213 -0.000000312 27 6 -0.000000031 0.000000502 -0.000000160 28 6 0.000000041 0.000000069 -0.000000229 29 6 0.000000019 0.000000771 -0.000000011 30 6 0.000000066 0.000000573 -0.000000096 31 6 -0.000000289 0.000000758 0.000000146 32 1 0.000000140 -0.000000464 -0.000000678 33 1 0.000000016 -0.000000416 0.000000411 34 1 0.000000037 -0.000000797 0.000000238 35 1 0.000000054 0.000000624 -0.000000734 36 1 0.000000077 0.000000422 -0.000000897 37 1 0.000000146 0.000000200 -0.000001229 38 1 -0.000000150 0.000000470 0.000000534 39 1 -0.000000038 0.000000810 0.000000110 40 1 0.000000078 -0.000000661 -0.000000336 41 1 -0.000000084 0.000000880 0.000000060 42 1 -0.000000002 -0.000001047 0.000000953 43 1 0.000000127 -0.000001000 -0.000000574 44 1 -0.000000228 0.000000199 0.000001779 45 1 0.000000089 -0.000000547 -0.000000489 46 1 -0.000000067 0.000000639 -0.000000087 47 1 0.000000012 -0.000000093 -0.000000279 48 1 -0.000000111 0.000001126 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000066 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 1.41D-11 DEPred=-1.48D-11 R=-9.50D-01 Trust test=-9.50D-01 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-9.34712967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 0.00000 0.00000 0.00000 0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07318 0.00000 0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A73 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A76 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00645 0.00000 0.00000 0.00001 0.00001 0.00646 D2 3.12352 0.00000 0.00000 0.00001 0.00001 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00001 -0.00001 -0.00457 D4 3.13224 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 -0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00073 0.00000 0.00000 0.00001 0.00001 0.00074 D10 -0.99325 0.00000 0.00000 0.00000 0.00000 -0.99325 D11 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D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.888629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735728 2.573455 2 9 0 -3.567715 -1.080802 1.756221 3 9 0 -7.015167 -1.102645 -1.407333 4 8 0 -0.869542 0.254838 -1.276630 5 7 0 -2.101411 2.039940 0.701062 6 7 0 1.542116 -1.029972 0.243574 7 7 0 -1.792107 2.733225 -0.416283 8 7 0 -3.458184 3.759790 0.705551 9 7 0 8.625536 0.996973 -1.659493 10 6 0 -1.554068 -0.222829 -0.148143 11 6 0 -0.890935 -1.577610 0.259570 12 6 0 -1.412761 0.801639 1.002533 13 6 0 -3.035296 -0.462271 -0.472183 14 6 0 -0.803687 -2.531193 -0.935103 15 6 0 0.471256 -1.400494 0.875059 16 6 0 -3.968251 -0.876542 0.479095 17 6 0 -3.517115 -0.278008 -1.770391 18 6 0 2.642940 -0.980772 1.068926 19 6 0 -5.306172 -1.098196 0.197458 20 6 0 -4.851312 -0.488154 -2.104648 21 6 0 -3.097130 2.664156 1.352011 22 6 0 2.394492 -1.330962 2.373635 23 6 0 -5.726276 -0.895022 -1.109085 24 6 0 3.935802 -0.567075 0.504064 25 6 0 -2.635848 3.752551 -0.368676 26 6 0 5.120699 -0.612672 1.253620 27 6 0 3.993201 -0.111808 -0.821316 28 6 0 6.326427 -0.211289 0.702670 29 6 0 5.194625 0.291250 -1.382645 30 6 0 6.371500 0.245303 -0.622806 31 6 0 7.614125 0.659712 -1.195123 32 1 0 -1.539169 -2.019394 1.023180 33 1 0 -0.350881 1.020546 1.141930 34 1 0 -1.825741 0.413254 1.933567 35 1 0 -0.142110 -2.116925 -1.697056 36 1 0 -1.792074 -2.691353 -1.373497 37 1 0 -0.407296 -3.498348 -0.614855 38 1 0 -1.043317 1.214374 -1.337374 39 1 0 -2.808360 0.031748 -2.530126 40 1 0 -5.993345 -1.417629 0.971683 41 1 0 -5.213282 -0.341955 -3.116035 42 1 0 -3.514929 2.294111 2.278055 43 1 0 3.077212 -1.367821 3.210356 44 1 0 -2.648510 4.514074 -1.136226 45 1 0 5.107997 -0.972477 2.277393 46 1 0 3.076951 -0.079055 -1.400302 47 1 0 7.237921 -0.251407 1.289576 48 1 0 5.229522 0.643739 -2.408138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623874 4.273436 6.295121 0.000000 5 N 5.083534 3.605889 6.202110 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126956 4.786329 7 N 5.943740 4.734909 6.555642 2.780957 1.350842 8 N 7.164157 4.954516 6.384331 4.786940 2.190603 9 N 9.356669 12.831976 15.783015 9.531729 11.033013 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680469 2.958961 6.389108 2.405964 1.448624 13 C 5.015975 2.373148 4.138110 2.419064 2.917140 14 C 3.915306 4.121493 6.391106 2.807659 5.025572 15 C 1.752094 4.146316 7.832277 3.027810 4.299474 16 C 5.225330 1.353957 3.590742 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249369 9.971246 4.400670 5.636389 19 C 6.528651 2.335011 2.344363 4.866962 4.513536 20 C 7.397161 4.111588 2.355019 4.134264 4.671747 21 C 5.965247 3.795990 6.095390 4.204368 1.343442 22 C 1.713746 5.999307 10.143447 5.147147 5.862902 23 C 7.489790 3.592197 1.339141 4.993807 5.003027 24 C 3.981609 7.624604 11.129421 5.190159 6.579003 25 C 7.083941 5.361424 6.620437 4.022215 2.088780 26 C 4.709848 8.715520 12.433824 6.560315 7.713659 27 C 4.973598 8.046744 11.068394 4.897756 6.640177 28 C 6.084225 9.987995 13.536792 7.477759 8.723329 29 C 6.292201 9.408167 12.289125 6.065204 7.786648 30 C 6.770533 10.305644 13.477214 7.270507 8.761482 31 C 8.196129 11.695014 14.736591 8.493714 9.994607 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292277 3.891148 7.444420 2.589354 2.073134 34 H 3.408386 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973273 6.953533 2.516183 5.183565 36 H 4.786382 3.942322 5.459472 3.088768 5.175385 37 H 3.819861 4.631930 7.073286 3.839014 5.939217 38 H 5.213676 4.605512 6.405971 0.977034 2.440562 39 H 6.462997 4.493011 4.499416 2.319490 3.869520 40 H 6.929778 2.571504 2.608266 5.839984 5.212980 41 H 8.352815 5.195446 2.597134 4.754749 5.470593 42 H 5.868734 3.415426 6.113240 4.877755 2.132966 43 H 2.449010 6.808226 11.101778 6.192167 6.687863 44 H 8.019496 6.365047 7.119602 4.617957 3.129902 45 H 4.442810 8.692026 12.671434 7.061753 7.970886 46 H 4.898035 7.424198 10.143896 3.962523 5.976730 47 H 6.786612 10.847461 14.530948 8.518959 9.634300 48 H 7.114955 9.884700 12.409024 6.215315 8.084496 6 7 8 9 10 6 N 0.000000 7 N 5.070908 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609533 10.634256 12.619147 0.000000 10 C 3.223551 2.977720 4.496188 10.363225 0.000000 11 C 2.493974 4.455580 5.939487 10.043630 1.562500 12 C 3.558387 2.426513 3.608686 10.387105 1.547112 13 C 4.667686 3.429262 4.403600 11.811608 1.535048 14 C 3.024192 5.381473 7.022434 10.093708 2.551651 15 C 1.297229 4.886513 6.488279 8.869277 2.556516 16 C 5.517532 4.309028 4.669799 12.910735 2.578575 17 C 5.497029 3.725156 4.736832 12.209907 2.547212 18 C 1.376750 5.972375 7.734901 6.866381 4.435156 19 C 6.848784 5.234990 5.222380 14.210225 3.868332 20 C 6.832543 4.752536 5.280440 13.565736 3.843193 21 C 6.033061 2.198800 1.322379 12.217592 3.600858 22 C 2.313936 6.467524 7.934234 7.778902 4.814400 23 C 7.394418 5.396466 5.486750 14.486445 4.333887 24 C 2.451910 6.674426 8.569329 5.396371 5.539183 25 C 6.379872 1.324081 1.352869 11.665255 4.125837 26 C 3.741736 7.859420 9.644483 4.833329 6.831503 27 C 2.825744 6.459725 8.534855 4.836368 5.589068 28 C 4.875514 8.708203 10.559739 3.510786 7.926298 29 C 4.210824 7.464015 9.553138 3.513664 6.879908 30 C 5.069505 8.536795 10.523252 2.592375 7.953557 31 C 6.464840 9.663500 11.654144 1.162900 9.269887 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931741 2.727349 4.165240 9.403434 2.158223 34 H 4.035027 3.302301 3.920739 11.067068 2.193609 35 H 2.790005 5.280797 7.162726 9.304266 2.824953 36 H 4.061026 5.508385 6.979656 11.054960 2.766180 37 H 3.260366 6.386677 7.983230 10.143531 3.501704 38 H 3.771068 1.927694 4.060082 9.676660 1.934086 39 H 5.267570 3.577580 4.978973 11.507546 2.704053 40 H 7.580475 6.066831 5.770921 15.048756 4.731674 41 H 7.575998 5.333838 5.874453 13.979525 4.713006 42 H 6.384540 3.228064 2.150396 12.828785 4.008291 43 H 3.357448 7.326756 8.676280 7.751876 5.834318 44 H 7.085312 2.103133 2.148642 11.821502 4.961085 45 H 4.105512 8.282484 9.911836 5.634793 7.129397 46 H 2.441779 5.708321 7.866342 5.657898 4.799469 47 H 5.843156 9.662266 11.438420 3.490120 8.908811 48 H 4.840438 7.591884 9.740692 3.495448 7.202472 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078118 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163789 3.101742 1.395334 3.840871 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430588 5.906456 4.277754 2.220352 19 C 4.441623 4.406378 2.451469 4.858862 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167719 21 C 4.904416 2.535390 3.620228 6.122289 5.429755 22 C 3.914605 4.574176 6.191599 4.755697 2.439139 23 C 5.071456 5.093525 2.798980 5.190299 6.527000 24 C 4.937444 5.543373 7.039904 5.328389 3.582640 25 C 5.643584 3.476210 4.234974 6.569863 6.144497 26 C 6.169197 6.689501 8.337942 6.600726 4.730887 27 C 5.212646 5.777996 7.045885 5.373687 4.116126 28 C 7.358905 7.810952 9.438491 7.674815 5.977202 29 C 6.574463 7.043233 8.314345 6.644263 5.501767 30 C 7.539533 7.971572 9.434572 7.699985 6.305959 31 C 8.913910 9.291636 10.732737 9.006056 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235992 3.112285 35 H 2.163328 4.173769 3.550876 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745174 39 H 3.748193 3.875577 2.128540 3.623738 4.939887 40 H 5.154346 5.089975 3.427464 5.639894 6.465346 41 H 5.621764 5.719647 3.427543 5.384585 7.025902 42 H 5.094100 2.876376 3.923200 6.399905 5.613215 43 H 4.949478 5.453522 7.193321 5.796520 3.499383 44 H 6.491990 4.459096 5.035332 7.285576 6.982860 45 H 6.358064 6.876994 8.610092 6.906355 4.863034 46 H 4.554664 5.167857 6.194176 4.613972 3.703122 47 H 8.300484 8.719266 10.425317 8.649513 6.876044 48 H 7.036409 7.468436 8.560280 6.974929 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749316 4.310697 6.805442 4.513109 4.996268 22 C 6.654342 7.295804 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262299 9.166515 25 C 4.891065 4.357390 7.234407 5.566048 5.089741 26 C 9.125707 9.157973 2.511752 10.491466 10.523045 27 C 8.103123 7.571870 2.480184 9.406870 8.945054 28 C 10.318572 10.149669 3.780783 11.677294 11.528206 29 C 9.422745 8.738925 3.760231 10.709530 10.101961 30 C 10.458641 9.968726 4.274034 11.783287 11.343955 31 C 11.803157 11.185470 5.703488 13.113489 12.551173 32 H 2.739083 3.840408 4.309393 3.964938 4.806068 33 H 4.138074 4.493651 3.601883 5.471381 5.750681 34 H 2.892993 4.130120 4.760255 4.172764 5.125797 35 H 4.573132 3.844171 4.086318 5.594152 4.999562 36 H 3.385466 2.992912 5.344237 4.165925 3.840261 37 H 4.555326 4.623508 4.298517 5.515394 5.570461 38 H 4.028241 2.921366 4.919089 5.086809 4.241242 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673526 4.796428 7.078574 4.364079 5.360504 43 H 7.572297 8.335507 2.219037 8.912428 9.585644 44 H 5.780115 4.911282 7.940747 6.351336 5.550898 45 H 9.253180 9.552978 2.745353 10.620586 10.891496 46 H 7.335052 6.607439 2.664309 8.594663 7.969995 47 H 11.252820 11.181901 4.657736 12.619986 12.558916 48 H 9.759426 8.818163 4.628111 10.992011 10.148719 21 22 23 24 25 21 C 0.000000 22 C 6.867503 0.000000 23 C 5.063314 8.846821 0.000000 24 C 7.786013 2.540563 9.801304 0.000000 25 C 2.087618 7.659419 5.630177 7.912486 0.000000 26 C 8.847598 3.033576 11.104907 1.402817 9.047156 27 C 7.918467 3.774907 9.755228 1.402567 7.686511 28 C 9.873867 4.416549 12.207276 2.425100 9.858102 29 C 9.047775 4.958020 10.988547 2.425083 8.621197 30 C 9.970241 5.223013 12.161126 2.804000 9.669420 31 C 11.190919 6.628981 13.430967 4.233473 10.738278 32 H 4.946818 4.215609 4.831421 5.688060 6.037825 33 H 3.207409 3.818868 6.134439 4.615524 3.868703 34 H 2.649754 4.587626 5.116981 6.016636 4.136122 35 H 6.394348 4.860310 5.746448 4.886341 6.514144 36 H 6.149230 5.780917 4.332973 6.391116 6.576132 37 H 7.005728 4.634506 5.942484 5.357877 7.589637 38 H 3.681414 5.662937 5.141184 5.599651 3.149107 39 H 4.699355 7.278290 3.375277 7.419475 4.306507 40 H 5.019330 8.504633 2.161953 9.976476 6.308733 41 H 5.786037 9.433601 2.144037 9.841826 5.563823 42 H 1.081225 6.933364 5.151053 8.175991 3.147224 43 H 7.604787 1.080540 9.817459 2.949982 8.465621 44 H 3.132855 8.480297 6.223480 8.477133 1.081300 45 H 9.022502 2.738774 11.351462 2.164044 9.449587 46 H 7.295184 4.034306 8.845756 2.145320 6.955683 47 H 10.738607 5.079314 13.199932 3.408909 10.782986 48 H 9.357026 5.899339 11.139337 3.408915 8.699894 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721030 2.453248 2.454568 1.429475 32 H 6.810713 6.135811 8.077101 7.514723 8.391472 33 H 5.711222 4.899756 6.804175 6.136610 6.993260 34 H 7.054636 6.459501 8.268192 7.765159 8.588248 35 H 6.218233 4.678484 7.157660 5.863352 7.011508 36 H 7.681738 6.358331 8.739064 7.596708 8.708124 37 H 6.509766 5.556587 7.608130 6.806767 7.743840 38 H 6.931555 5.233698 7.778652 6.306040 7.511939 39 H 8.809199 7.014405 9.693005 8.088994 9.378342 40 H 11.146722 10.229913 12.381615 11.560009 12.577644 41 H 11.223116 9.490945 12.155840 10.570247 11.864579 42 H 9.169129 8.471515 10.276728 9.657563 10.504955 43 H 2.928294 4.320993 4.264206 5.322746 5.305434 44 H 9.610177 8.100017 10.308253 8.911102 9.992326 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308630 3.266093 0.000000 34 H 9.947890 2.613180 1.780647 0.000000 35 H 8.253534 3.059570 4.236407 4.734748 0.000000 36 H 9.986893 2.501909 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848699 4.879249 1.774771 38 H 8.676358 4.034271 2.581470 3.457316 3.469740 39 H 10.526384 4.294649 4.527794 4.586462 3.524158 40 H 13.934620 4.494937 6.149072 4.652556 6.469014 41 H 13.009058 5.783252 6.605272 6.127336 5.557050 42 H 11.772428 4.907613 3.594990 2.551402 6.828957 43 H 6.640988 5.149685 4.662027 5.370416 5.916745 44 H 10.962721 6.969927 4.761705 5.188189 7.111028 45 H 4.582913 6.844991 5.921212 7.079208 6.683533 46 H 4.601503 5.562980 4.407050 5.949238 3.821429 47 H 2.673087 8.957347 7.696075 9.110789 8.177101 48 H 2.675442 8.042475 6.624640 8.287355 6.081227 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810022 0.000000 39 H 3.128243 4.679204 2.436521 0.000000 40 H 4.977240 6.168504 6.063164 4.950504 0.000000 41 H 4.501196 6.270265 4.793161 2.503317 4.298256 42 H 6.415365 7.181845 4.510657 5.360609 4.650394 43 H 6.817139 5.595818 6.657953 8.339777 9.342865 44 H 7.260025 8.336293 3.674932 4.696782 7.128555 45 H 7.993404 6.720385 7.462407 9.316083 11.186725 46 H 5.525597 4.944539 4.318973 5.993801 9.470393 47 H 9.725539 8.521668 8.810692 10.751653 13.286366 48 H 7.841947 7.221251 6.389106 8.062069 11.900637 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478927 7.598372 0.000000 44 H 5.837698 4.163680 9.288345 0.000000 45 H 11.662564 9.220924 2.269538 10.095466 0.000000 46 H 8.469994 7.912971 4.787389 7.344894 4.295206 47 H 13.207954 11.094167 4.716702 11.239922 2.456075 48 H 10.513080 10.057314 6.343996 8.869083 4.957936 46 47 48 46 H 0.000000 47 H 4.957703 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380168552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2438 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3501 3073. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 -0.000000545 -0.000000555 2 9 0.000000140 -0.000000816 -0.000000292 3 9 -0.000000082 0.000000148 -0.000000200 4 8 0.000000018 0.000000468 0.000000161 5 7 -0.000000297 -0.000000213 0.000000592 6 7 -0.000000040 0.000000202 -0.000000286 7 7 0.000000067 0.000000297 0.000001543 8 7 0.000000029 -0.000000058 0.000001871 9 7 -0.000000169 0.000001022 0.000000179 10 6 -0.000000013 -0.000000021 0.000000053 11 6 0.000000124 -0.000000180 -0.000000529 12 6 0.000000011 -0.000000445 0.000000375 13 6 -0.000000075 -0.000000044 -0.000000038 14 6 0.000000039 0.000000321 -0.000000888 15 6 0.000000186 -0.000000553 -0.000000566 16 6 0.000000165 -0.000000366 -0.000000175 17 6 -0.000000027 0.000000489 0.000000045 18 6 0.000000104 -0.000000183 -0.000000435 19 6 -0.000000057 -0.000000350 -0.000000302 20 6 -0.000000050 0.000000536 -0.000000020 21 6 -0.000000038 -0.000001064 0.000001112 22 6 0.000000126 -0.000001021 -0.000000579 23 6 0.000000145 0.000000123 -0.000000027 24 6 -0.000000022 0.000000042 -0.000000361 25 6 -0.000000368 -0.000000547 0.000000917 26 6 0.000000083 -0.000000205 -0.000000336 27 6 -0.000000002 0.000000508 -0.000000116 28 6 0.000000027 0.000000075 -0.000000298 29 6 -0.000000062 0.000000757 0.000000038 30 6 -0.000000075 0.000000539 -0.000000052 31 6 -0.000000000 0.000000831 0.000000040 32 1 0.000000113 -0.000000450 -0.000000651 33 1 -0.000000065 -0.000000463 0.000000434 34 1 0.000000021 -0.000000819 0.000000242 35 1 0.000000052 0.000000604 -0.000000747 36 1 0.000000105 0.000000403 -0.000000911 37 1 0.000000160 0.000000206 -0.000001254 38 1 -0.000000050 0.000000418 0.000000486 39 1 -0.000000121 0.000000762 0.000000149 40 1 0.000000115 -0.000000665 -0.000000292 41 1 -0.000000068 0.000000884 0.000000060 42 1 -0.000000107 -0.000000995 0.000001008 43 1 0.000000192 -0.000001064 -0.000000540 44 1 -0.000000295 0.000000367 0.000001759 45 1 0.000000120 -0.000000631 -0.000000445 46 1 -0.000000020 0.000000688 -0.000000072 47 1 0.000000055 -0.000000142 -0.000000244 48 1 -0.000000119 0.000001152 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001871 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000066 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -1.64D-11 DEPred=-1.89D-11 R= 8.67D-01 Trust test= 8.67D-01 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-9.33093011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.755100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735703 2.573464 2 9 0 -3.567712 -1.080804 1.756221 3 9 0 -7.015166 -1.102658 -1.407331 4 8 0 -0.869541 0.254837 -1.276630 5 7 0 -2.101416 2.039942 0.701055 6 7 0 1.542117 -1.029965 0.243578 7 7 0 -1.792109 2.733225 -0.416291 8 7 0 -3.458188 3.759793 0.705537 9 7 0 8.625539 0.996964 -1.659495 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890934 -1.577607 0.259576 12 6 0 -1.412766 0.801643 1.002531 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803683 -2.531193 -0.935095 15 6 0 0.471256 -1.400485 0.875065 16 6 0 -3.968249 -0.876546 0.479096 17 6 0 -3.517116 -0.278013 -1.770391 18 6 0 2.642941 -0.980765 1.068929 19 6 0 -5.306170 -1.098204 0.197460 20 6 0 -4.851313 -0.488162 -2.104647 21 6 0 -3.097136 2.664160 1.352000 22 6 0 2.394492 -1.330948 2.373641 23 6 0 -5.726275 -0.895031 -1.109084 24 6 0 3.935804 -0.567073 0.504065 25 6 0 -2.635854 3.752548 -0.368692 26 6 0 5.120708 -0.612715 1.253607 27 6 0 3.993195 -0.111766 -0.821300 28 6 0 6.326436 -0.211335 0.702656 29 6 0 5.194620 0.291290 -1.382630 30 6 0 6.371502 0.245299 -0.622805 31 6 0 7.614128 0.659705 -1.195123 32 1 0 -1.539167 -2.019390 1.023186 33 1 0 -0.350886 1.020551 1.141931 34 1 0 -1.825748 0.413260 1.933565 35 1 0 -0.142107 -2.116924 -1.697050 36 1 0 -1.792070 -2.691356 -1.373488 37 1 0 -0.407289 -3.498345 -0.614845 38 1 0 -1.043316 1.214373 -1.337376 39 1 0 -2.808361 0.031744 -2.530126 40 1 0 -5.993341 -1.417637 0.971685 41 1 0 -5.213283 -0.341964 -3.116034 42 1 0 -3.514936 2.294119 2.278045 43 1 0 3.077212 -1.367802 3.210362 44 1 0 -2.648515 4.514069 -1.136244 45 1 0 5.108011 -0.972558 2.277367 46 1 0 3.076939 -0.078980 -1.400276 47 1 0 7.237936 -0.251489 1.289550 48 1 0 5.229511 0.643811 -2.408112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434415 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623868 4.273435 6.295123 0.000000 5 N 5.083525 3.605892 6.202109 2.935192 0.000000 6 N 2.562773 5.329261 8.715381 3.126954 4.786329 7 N 5.943729 4.734912 6.555645 2.780956 1.350842 8 N 7.164147 4.954524 6.384334 4.786940 2.190602 9 N 9.356668 12.831975 15.783017 9.531730 11.033021 10 C 3.868394 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364776 2.391283 3.840160 12 C 3.680461 2.958960 6.389106 2.405964 1.448624 13 C 5.015972 2.373148 4.138111 2.419065 2.917140 14 C 3.915310 4.121488 6.391106 2.807658 5.025572 15 C 1.752095 4.146311 7.832276 3.027808 4.299472 16 C 5.225325 1.353957 3.590743 3.736923 3.469904 17 C 6.255215 3.617185 3.612230 2.745429 3.672215 18 C 2.539673 6.249367 9.971246 4.400669 5.636393 19 C 6.528647 2.335011 2.344363 4.866964 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671745 21 C 5.965238 3.795996 6.095389 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147145 5.862903 23 C 7.489787 3.592197 1.339141 4.993809 5.003026 24 C 3.981608 7.624602 11.129421 5.190159 6.579008 25 C 7.083932 5.361428 6.620436 4.022212 2.088780 26 C 4.709849 8.715525 12.433827 6.560323 7.713688 27 C 4.973597 8.046737 11.068393 4.897748 6.640158 28 C 6.084225 9.988000 13.536796 7.477766 8.723356 29 C 6.292200 9.408161 12.289124 6.065197 7.786634 30 C 6.770533 10.305644 13.477216 7.270508 8.761489 31 C 8.196128 11.695013 14.736593 8.493715 9.994615 32 H 2.772039 2.352292 6.060888 3.302977 4.110726 33 H 3.292265 3.891146 7.444419 2.589355 2.073134 34 H 3.408380 2.301764 6.355285 3.353323 2.059409 35 H 4.377552 4.973268 6.953532 2.516181 5.183563 36 H 4.786385 3.942317 5.459472 3.088770 5.175385 37 H 3.819868 4.631926 7.073287 3.839012 5.939216 38 H 5.213668 4.605514 6.405975 0.977035 2.440562 39 H 6.462997 4.493011 4.499415 2.319493 3.869517 40 H 6.929772 2.571504 2.608266 5.839984 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470590 42 H 5.868727 3.415434 6.113239 4.877755 2.132966 43 H 2.449011 6.808223 11.101778 6.192165 6.687864 44 H 8.019487 6.365051 7.119603 4.617955 3.129902 45 H 4.442810 8.692035 12.671438 7.061765 7.970932 46 H 4.898034 7.424185 10.143892 3.962503 5.976687 47 H 6.786612 10.847469 14.530952 8.518970 9.634339 48 H 7.114954 9.884690 12.409022 6.215303 8.084466 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609533 10.634262 12.619154 0.000000 10 C 3.223550 2.977719 4.496188 10.363227 0.000000 11 C 2.493973 4.455578 5.939487 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387112 1.547111 13 C 4.667686 3.429264 4.403602 11.811610 1.535048 14 C 3.024191 5.381471 7.022433 10.093705 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517530 4.309031 4.669805 12.910736 2.578574 17 C 5.497030 3.725156 4.736831 12.209911 2.547213 18 C 1.376750 5.972375 7.734903 6.866381 4.435157 19 C 6.848782 5.234994 5.222386 14.210226 3.868332 20 C 6.832543 4.752537 5.280440 13.565739 3.843193 21 C 6.033061 2.198800 1.322379 12.217600 3.600858 22 C 2.313937 6.467523 7.934235 7.778901 4.814400 23 C 7.394418 5.396468 5.486753 14.486447 4.333887 24 C 2.451910 6.674429 8.569333 5.396371 5.539185 25 C 6.379870 1.324081 1.352869 11.665263 4.125835 26 C 3.741734 7.859447 9.644515 4.833329 6.831512 27 C 2.825746 6.459702 8.534830 4.836368 5.589062 28 C 4.875512 8.708229 10.559770 3.510786 7.926307 29 C 4.210825 7.463996 9.553117 3.513664 6.879904 30 C 5.069505 8.536801 10.523259 2.592375 7.953560 31 C 6.464840 9.663506 11.654151 1.162900 9.269889 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931743 2.727349 4.165239 9.403443 2.158223 34 H 4.035031 3.302301 3.920739 11.067077 2.193609 35 H 2.790004 5.280794 7.162724 9.304264 2.824951 36 H 4.061025 5.508385 6.979658 11.054957 2.766180 37 H 3.260364 6.386675 7.983230 10.143524 3.501704 38 H 3.771065 1.927693 4.060082 9.676661 1.934087 39 H 5.267573 3.577578 4.978970 11.507551 2.704054 40 H 7.580472 6.066835 5.770929 15.048756 4.731673 41 H 7.575999 5.333838 5.874451 13.979528 4.713006 42 H 6.384542 3.228064 2.150396 12.828794 4.008292 43 H 3.357448 7.326753 8.676280 7.751874 5.834318 44 H 7.085310 2.103133 2.148642 11.821510 4.961083 45 H 4.105508 8.282528 9.911890 5.634794 7.129410 46 H 2.441784 5.708270 7.866290 5.657898 4.799454 47 H 5.843154 9.662305 11.438468 3.490120 8.908823 48 H 4.840440 7.591847 9.740651 3.495447 7.202463 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163786 3.101741 1.395333 3.840868 4.487818 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674173 4.430592 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858860 5.824876 20 C 4.739308 4.810587 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620229 6.122288 5.429754 22 C 3.914605 4.574178 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543379 7.039905 5.328385 3.582639 25 C 5.643582 3.476210 4.234972 6.569860 6.144495 26 C 6.169194 6.689524 8.337948 6.600711 4.730885 27 C 5.212648 5.777984 7.045880 5.373697 4.116128 28 C 7.358903 7.810973 9.438498 7.674801 5.977201 29 C 6.574464 7.043224 8.314342 6.644271 5.501768 30 C 7.539533 7.971579 9.434574 7.699982 6.305959 31 C 8.913910 9.291644 10.732739 9.006053 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745171 39 H 3.748196 3.875577 2.128540 3.623741 4.939888 40 H 5.154343 5.089973 3.427464 5.639891 6.465343 41 H 5.621766 5.719645 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613215 43 H 4.949479 5.453523 7.193321 5.796520 3.499384 44 H 6.491988 4.459096 5.035332 7.285573 6.982856 45 H 6.358058 6.877029 8.610102 6.906329 4.863030 46 H 4.554669 5.167827 6.194165 4.613998 3.703125 47 H 8.300480 8.719296 10.425326 8.649494 6.876042 48 H 7.036413 7.468416 8.560273 6.974945 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819230 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310694 6.805445 4.513111 4.996266 22 C 6.654341 7.295805 1.373546 8.005631 8.559616 23 C 2.369242 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797609 1.470274 9.262299 9.166516 25 C 4.891067 4.357385 7.234409 5.566050 5.089736 26 C 9.125712 9.157979 2.511752 10.491470 10.523050 27 C 8.103118 7.571868 2.480184 9.406866 8.945053 28 C 10.318577 10.149676 3.780782 11.677298 11.528211 29 C 9.422740 8.738924 3.760231 10.709527 10.101961 30 C 10.458641 9.968729 4.274034 11.783287 11.343958 31 C 11.803158 11.185474 5.703488 13.113490 12.551177 32 H 2.739081 3.840409 4.309392 3.964936 4.806069 33 H 4.138073 4.493651 3.601887 5.471379 5.750680 34 H 2.892990 4.130118 4.760261 4.172759 5.125793 35 H 4.573129 3.844171 4.086317 5.594149 4.999562 36 H 3.385463 2.992915 5.344235 4.165923 3.840264 37 H 4.555324 4.623511 4.298512 5.515393 5.570464 38 H 4.028244 2.921370 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673531 4.796426 7.078579 4.364082 5.360501 43 H 7.572296 8.335508 2.219036 8.912427 9.585645 44 H 5.780117 4.911278 7.940749 6.351339 5.550895 45 H 9.253188 9.552986 2.745352 10.620592 10.891502 46 H 7.335041 6.607432 2.664310 8.594655 7.969990 47 H 11.252828 11.181909 4.657736 12.619992 12.558922 48 H 9.759418 8.818159 4.628111 10.992006 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063313 8.846821 0.000000 24 C 7.786020 2.540563 9.801304 0.000000 25 C 2.087619 7.659419 5.630176 7.912491 0.000000 26 C 8.847630 3.033577 11.104911 1.402817 9.047189 27 C 7.918447 3.774905 9.755226 1.402566 7.686486 28 C 9.873897 4.416549 12.207280 2.425100 9.858133 29 C 9.047759 4.958019 10.988545 2.425083 8.621177 30 C 9.970248 5.223012 12.161128 2.803999 9.669427 31 C 11.190927 6.628980 13.430970 4.233473 10.738286 32 H 4.946819 4.215609 4.831420 5.688059 6.037823 33 H 3.207408 3.818869 6.134438 4.615531 3.868704 34 H 2.649753 4.587631 5.116976 6.016644 4.136121 35 H 6.394346 4.860310 5.746447 4.886339 6.514139 36 H 6.149230 5.780916 4.332973 6.391113 6.576130 37 H 7.005728 4.634504 5.942485 5.357870 7.589634 38 H 3.681413 5.662935 5.141187 5.599651 3.149104 39 H 4.699352 7.278293 3.375277 7.419479 4.306500 40 H 5.019333 8.504631 2.161953 9.976475 6.308736 41 H 5.786033 9.433602 2.144037 9.841828 5.563817 42 H 1.081225 6.933368 5.151052 8.175998 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465620 44 H 3.132856 8.480297 6.223480 8.477138 1.081300 45 H 9.022553 2.738777 11.351467 2.164044 9.449640 46 H 7.295139 4.034304 8.845751 2.145321 6.955629 47 H 10.738652 5.079315 13.199938 3.408909 10.783034 48 H 9.356993 5.899336 11.139334 3.408914 8.699853 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077098 7.514725 8.391471 33 H 5.711250 4.899741 6.804200 6.136601 6.993269 34 H 7.054660 6.459492 8.268214 7.765153 8.588257 35 H 6.218219 4.678496 7.157647 5.863362 7.011505 36 H 7.681724 6.358341 8.739052 7.596717 8.708121 37 H 6.509740 5.556600 7.608107 6.806777 7.743832 38 H 6.931568 5.233682 7.778664 6.306027 7.511940 39 H 8.809206 7.014404 9.693013 8.088994 9.378346 40 H 11.146725 10.229908 12.381618 11.560005 12.577643 41 H 11.223120 9.490945 12.155845 10.570248 11.864582 42 H 9.169161 8.471498 10.276758 9.657548 10.504964 43 H 2.928297 4.320990 4.264207 5.322742 5.305432 44 H 9.610210 8.099991 10.308285 8.911079 9.992333 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308639 3.266092 0.000000 34 H 9.947898 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236408 4.734748 0.000000 36 H 9.986890 2.501908 4.709841 4.536119 1.776806 37 H 9.053686 2.480243 4.848698 4.879250 1.774771 38 H 8.676360 4.034271 2.581471 3.457317 3.469738 39 H 10.526388 4.294651 4.527796 4.586461 3.524160 40 H 13.934620 4.494933 6.149069 4.652551 6.469010 41 H 13.009062 5.783253 6.605272 6.127332 5.557051 42 H 11.772437 4.907616 3.594989 2.551402 6.828957 43 H 6.640985 5.149686 4.662026 5.370420 5.916746 44 H 10.962729 6.969926 4.761706 5.188189 7.111023 45 H 4.582913 6.844984 5.921254 7.079245 6.683510 46 H 4.601502 5.562985 4.407014 5.949214 3.821459 47 H 2.673087 8.957342 7.696110 9.110819 8.177082 48 H 2.675442 8.042478 6.624619 8.287340 6.081246 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810020 0.000000 39 H 3.128248 4.679208 2.436524 0.000000 40 H 4.977236 6.168502 6.063167 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510658 5.360606 4.650398 43 H 6.817139 5.595817 6.657950 8.339778 9.342863 44 H 7.260023 8.336290 3.674930 4.696775 7.128560 45 H 7.993380 6.720344 7.462430 9.316092 11.186730 46 H 5.525620 4.944573 4.318937 5.993795 9.470385 47 H 9.725520 8.521635 8.810711 10.751663 13.286371 48 H 7.841963 7.221273 6.389083 8.062066 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478928 7.598375 0.000000 44 H 5.837693 4.163681 9.288344 0.000000 45 H 11.662569 9.220976 2.269547 10.095519 0.000000 46 H 8.469992 7.912931 4.787384 7.344837 4.295206 47 H 13.207960 11.094211 4.716704 11.239971 2.456075 48 H 10.513080 10.057284 6.343992 8.869038 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740794 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382453195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 3.68D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000274 -0.000001279 -0.000000704 2 9 0.000000055 -0.000000844 -0.000000235 3 9 0.000000067 0.000000170 -0.000000144 4 8 -0.000000149 0.000000417 0.000000163 5 7 0.000000095 -0.000000432 0.000001032 6 7 0.000000104 -0.000000271 -0.000000481 7 7 -0.000000426 -0.000000234 0.000000738 8 7 -0.000000493 -0.000000745 0.000001216 9 7 -0.000000043 0.000001055 0.000000136 10 6 -0.000000012 -0.000000024 -0.000000059 11 6 0.000000041 -0.000000126 -0.000000497 12 6 -0.000000064 -0.000000386 0.000000360 13 6 0.000000043 0.000000068 -0.000000093 14 6 0.000000160 0.000000271 -0.000000867 15 6 0.000000043 -0.000000036 -0.000000442 16 6 -0.000000003 -0.000000374 -0.000000219 17 6 -0.000000005 0.000000452 0.000000099 18 6 0.000000021 -0.000000330 -0.000000392 19 6 0.000000181 -0.000000342 -0.000000094 20 6 -0.000000012 0.000000526 -0.000000006 21 6 -0.000000043 -0.000000395 0.000001128 22 6 0.000000154 -0.000000505 -0.000000438 23 6 -0.000000124 0.000000113 -0.000000244 24 6 0.000000112 -0.000000027 -0.000000201 25 6 0.000000094 0.000000493 0.000001989 26 6 0.000000033 -0.000000221 -0.000000317 27 6 -0.000000072 0.000000485 -0.000000130 28 6 0.000000018 0.000000020 -0.000000114 29 6 -0.000000078 0.000000776 -0.000000064 30 6 0.000000010 0.000000554 -0.000000068 31 6 -0.000000086 0.000000825 0.000000054 32 1 0.000000151 -0.000000465 -0.000000683 33 1 0.000000008 -0.000000427 0.000000416 34 1 0.000000047 -0.000000799 0.000000234 35 1 0.000000040 0.000000615 -0.000000718 36 1 0.000000091 0.000000423 -0.000000891 37 1 0.000000141 0.000000209 -0.000001232 38 1 -0.000000139 0.000000420 0.000000535 39 1 -0.000000054 0.000000805 0.000000119 40 1 0.000000063 -0.000000665 -0.000000333 41 1 -0.000000093 0.000000880 0.000000058 42 1 -0.000000018 -0.000001029 0.000000958 43 1 0.000000126 -0.000000998 -0.000000569 44 1 -0.000000247 0.000000226 0.000001776 45 1 0.000000098 -0.000000551 -0.000000508 46 1 -0.000000060 0.000000653 -0.000000081 47 1 0.000000047 -0.000000100 -0.000000284 48 1 -0.000000095 0.000001152 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000059 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 2.73D-12 DEPred=-1.76D-11 R=-1.55D-01 Trust test=-1.55D-01 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-8.15084899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 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0.00000 -0.00892 D85 0.00209 0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13419 0.00000 0.00000 -0.00000 -0.00000 -3.13419 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D89 -3.03676 -0.00000 0.00000 -0.00002 -0.00002 -3.03678 D90 0.10565 -0.00000 0.00000 -0.00002 -0.00002 0.10563 D91 0.11071 -0.00000 0.00000 -0.00002 -0.00002 0.11069 D92 -3.03006 -0.00000 0.00000 -0.00002 -0.00002 -3.03008 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D95 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D98 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00000 -0.00000 0.01445 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-1.153028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735722 2.573459 2 9 0 -3.567716 -1.080801 1.756221 3 9 0 -7.015166 -1.102650 -1.407335 4 8 0 -0.869542 0.254837 -1.276629 5 7 0 -2.101412 2.039941 0.701059 6 7 0 1.542117 -1.029971 0.243576 7 7 0 -1.792107 2.733224 -0.416288 8 7 0 -3.458185 3.759792 0.705544 9 7 0 8.625535 0.996974 -1.659494 10 6 0 -1.554068 -0.222829 -0.148141 11 6 0 -0.890935 -1.577609 0.259574 12 6 0 -1.412763 0.801641 1.002532 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803687 -2.531195 -0.935097 15 6 0 0.471256 -1.400492 0.875062 16 6 0 -3.968251 -0.876543 0.479095 17 6 0 -3.517114 -0.278011 -1.770391 18 6 0 2.642941 -0.980770 1.068927 19 6 0 -5.306172 -1.098198 0.197458 20 6 0 -4.851311 -0.488158 -2.104649 21 6 0 -3.097132 2.664158 1.352006 22 6 0 2.394493 -1.330958 2.373638 23 6 0 -5.726275 -0.895026 -1.109086 24 6 0 3.935803 -0.567074 0.504064 25 6 0 -2.635848 3.752551 -0.368683 26 6 0 5.120703 -0.612692 1.253614 27 6 0 3.993198 -0.111789 -0.821309 28 6 0 6.326430 -0.211309 0.702663 29 6 0 5.194621 0.291270 -1.382639 30 6 0 6.371500 0.245303 -0.622806 31 6 0 7.614125 0.659712 -1.195124 32 1 0 -1.539169 -2.019392 1.023184 33 1 0 -0.350882 1.020548 1.141931 34 1 0 -1.825744 0.413258 1.933567 35 1 0 -0.142110 -2.116927 -1.697051 36 1 0 -1.792074 -2.691355 -1.373491 37 1 0 -0.407295 -3.498349 -0.614847 38 1 0 -1.043317 1.214372 -1.337375 39 1 0 -2.808358 0.031745 -2.530126 40 1 0 -5.993345 -1.417630 0.971682 41 1 0 -5.213280 -0.341960 -3.116036 42 1 0 -3.514931 2.294116 2.278051 43 1 0 3.077213 -1.367813 3.210359 44 1 0 -2.648509 4.514073 -1.136234 45 1 0 5.108004 -0.972515 2.277380 46 1 0 3.076944 -0.079021 -1.400290 47 1 0 7.237928 -0.251443 1.289563 48 1 0 5.229515 0.643774 -2.408126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623873 4.273436 6.295121 0.000000 5 N 5.083534 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126955 4.786330 7 N 5.943739 4.734909 6.555642 2.780957 1.350842 8 N 7.164158 4.954519 6.384333 4.786940 2.190603 9 N 9.356668 12.831977 15.783014 9.531728 11.033014 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680469 2.958961 6.389107 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121491 6.391104 2.807660 5.025572 15 C 1.752094 4.146316 7.832277 3.027809 4.299474 16 C 5.225331 1.353957 3.590743 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249370 9.971246 4.400669 5.636391 19 C 6.528653 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134264 4.671747 21 C 5.965248 3.795992 6.095391 4.204368 1.343442 22 C 1.713746 5.999309 10.143448 5.147146 5.862904 23 C 7.489791 3.592197 1.339141 4.993807 5.003027 24 C 3.981608 7.624605 11.129420 5.190158 6.579005 25 C 7.083941 5.361425 6.620438 4.022214 2.088780 26 C 4.709848 8.715524 12.433826 6.560318 7.713672 27 C 4.973598 8.046742 11.068392 4.897751 6.640167 28 C 6.084225 9.987999 13.536793 7.477761 8.723340 29 C 6.292201 9.408165 12.289122 6.065199 7.786639 30 C 6.770533 10.305645 13.477213 7.270506 8.761483 31 C 8.196128 11.695015 14.736590 8.493713 9.994608 32 H 2.772038 2.352297 6.060890 3.302977 4.110726 33 H 3.292276 3.891148 7.444420 2.589354 2.073134 34 H 3.408388 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973271 6.953531 2.516183 5.183565 36 H 4.786382 3.942320 5.459470 3.088769 5.175385 37 H 3.819861 4.631929 7.073285 3.839014 5.939217 38 H 5.213675 4.605513 6.405971 0.977034 2.440562 39 H 6.462997 4.493011 4.499416 2.319490 3.869519 40 H 6.929779 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754749 5.470593 42 H 5.868736 3.415428 6.113241 4.877755 2.132966 43 H 2.449010 6.808228 11.101779 6.192166 6.687865 44 H 8.019496 6.365049 7.119603 4.617957 3.129902 45 H 4.442809 8.692033 12.671436 7.061758 7.970907 46 H 4.898034 7.424192 10.143892 3.962512 5.976708 47 H 6.786612 10.847467 14.530949 8.518963 9.634316 48 H 7.114955 9.884696 12.409020 6.215308 8.084480 6 7 8 9 10 6 N 0.000000 7 N 5.070908 0.000000 8 N 6.939616 2.255696 0.000000 9 N 7.609534 10.634256 12.619147 0.000000 10 C 3.223551 2.977720 4.496188 10.363225 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562501 12 C 3.558389 2.426513 3.608685 10.387106 1.547112 13 C 4.667686 3.429262 4.403601 11.811608 1.535048 14 C 3.024192 5.381472 7.022434 10.093709 2.551651 15 C 1.297229 4.886513 6.488280 8.869277 2.556516 16 C 5.517532 4.309029 4.669801 12.910735 2.578575 17 C 5.497028 3.725155 4.736832 12.209906 2.547212 18 C 1.376750 5.972375 7.734902 6.866381 4.435156 19 C 6.848783 5.234991 5.222382 14.210224 3.868332 20 C 6.832542 4.752535 5.280441 13.565735 3.843193 21 C 6.033062 2.198800 1.322379 12.217592 3.600858 22 C 2.313937 6.467525 7.934236 7.778902 4.814400 23 C 7.394418 5.396466 5.486751 14.486444 4.333887 24 C 2.451910 6.674427 8.569330 5.396371 5.539184 25 C 6.379872 1.324081 1.352869 11.665254 4.125837 26 C 3.741735 7.859432 9.644497 4.833329 6.831506 27 C 2.825745 6.459713 8.534842 4.836368 5.589064 28 C 4.875513 8.708213 10.559752 3.510786 7.926301 29 C 4.210825 7.464004 9.553126 3.513664 6.879905 30 C 5.069505 8.536796 10.523253 2.592375 7.953557 31 C 6.464841 9.663500 11.654144 1.162900 9.269887 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931743 2.727349 4.165239 9.403436 2.158223 34 H 4.035029 3.302301 3.920739 11.067070 2.193609 35 H 2.790004 5.280797 7.162726 9.304267 2.824952 36 H 4.061025 5.508385 6.979657 11.054961 2.766180 37 H 3.260365 6.386676 7.983230 10.143532 3.501704 38 H 3.771067 1.927693 4.060082 9.676658 1.934086 39 H 5.267570 3.577579 4.978973 11.507545 2.704053 40 H 7.580475 6.066832 5.770924 15.048756 4.731674 41 H 7.575997 5.333837 5.874453 13.979523 4.713006 42 H 6.384542 3.228064 2.150396 12.828787 4.008292 43 H 3.357448 7.326756 8.676281 7.751875 5.834318 44 H 7.085312 2.103133 2.148642 11.821500 4.961085 45 H 4.105510 8.282504 9.911861 5.634793 7.129402 46 H 2.441781 5.708296 7.866317 5.657899 4.799461 47 H 5.843155 9.662282 11.438440 3.490120 8.908816 48 H 4.840439 7.591864 9.740670 3.495448 7.202467 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430590 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429756 22 C 3.914606 4.574178 6.191600 4.755697 2.439139 23 C 5.071456 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543375 7.039904 5.328388 3.582640 25 C 5.643584 3.476210 4.234974 6.569863 6.144497 26 C 6.169196 6.689511 8.337944 6.600720 4.730886 27 C 5.212647 5.777989 7.045881 5.373693 4.116127 28 C 7.358904 7.810961 9.438493 7.674810 5.977202 29 C 6.574464 7.043227 8.314342 6.644269 5.501768 30 C 7.539533 7.971573 9.434572 7.699985 6.305959 31 C 8.913910 9.291638 10.732737 9.006056 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235992 3.112287 35 H 2.163327 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154346 5.089975 3.427464 5.639892 6.465346 41 H 5.621765 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923201 6.399905 5.613216 43 H 4.949479 5.453523 7.193321 5.796520 3.499384 44 H 6.491990 4.459096 5.035333 7.285576 6.982859 45 H 6.358061 6.877010 8.610097 6.906344 4.863032 46 H 4.554666 5.167842 6.194170 4.613985 3.703123 47 H 8.300482 8.719279 10.425321 8.649506 6.876043 48 H 7.036411 7.468425 8.560275 6.974939 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749318 4.310697 6.805444 4.513110 4.996268 22 C 6.654344 7.295805 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262300 9.166514 25 C 4.891067 4.357390 7.234408 5.566050 5.089741 26 C 9.125710 9.157975 2.511752 10.491468 10.523046 27 C 8.103121 7.571867 2.480184 9.406868 8.945051 28 C 10.318574 10.149670 3.780783 11.677296 11.528206 29 C 9.422742 8.738922 3.760231 10.709528 10.101958 30 C 10.458641 9.968725 4.274034 11.783286 11.343954 31 C 11.803157 11.185469 5.703488 13.113489 12.551172 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601886 5.471381 5.750681 34 H 2.892993 4.130120 4.760258 4.172763 5.125796 35 H 4.573131 3.844170 4.086318 5.594150 4.999560 36 H 3.385464 2.992912 5.344236 4.165923 3.840261 37 H 4.555325 4.623509 4.298515 5.515393 5.570461 38 H 4.028242 2.921367 4.919089 5.086809 4.241242 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924247 3.399966 1.084112 42 H 3.673528 4.796428 7.078577 4.364081 5.360504 43 H 7.572298 8.335507 2.219037 8.912430 9.585645 44 H 5.780116 4.911282 7.940748 6.351337 5.550898 45 H 9.253185 9.552981 2.745353 10.620590 10.891498 46 H 7.335046 6.607433 2.664309 8.594658 7.969990 47 H 11.252824 11.181903 4.657736 12.619989 12.558917 48 H 9.759421 8.818158 4.628111 10.992008 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786016 2.540563 9.801303 0.000000 25 C 2.087618 7.659419 5.630178 7.912487 0.000000 26 C 8.847612 3.033576 11.104909 1.402817 9.047170 27 C 7.918456 3.774906 9.755225 1.402567 7.686497 28 C 9.873879 4.416549 12.207277 2.425100 9.858113 29 C 9.047765 4.958019 10.988544 2.425083 8.621185 30 C 9.970242 5.223012 12.161125 2.803999 9.669420 31 C 11.190920 6.628980 13.430967 4.233473 10.738277 32 H 4.946819 4.215609 4.831422 5.688060 6.037825 33 H 3.207409 3.818870 6.134439 4.615527 3.868703 34 H 2.649754 4.587630 5.116980 6.016639 4.136121 35 H 6.394348 4.860309 5.746446 4.886341 6.514144 36 H 6.149230 5.780916 4.332972 6.391115 6.576133 37 H 7.005728 4.634506 5.942483 5.357876 7.589637 38 H 3.681414 5.662937 5.141184 5.599650 3.149106 39 H 4.699355 7.278290 3.375277 7.419474 4.306506 40 H 5.019332 8.504635 2.161953 9.976477 6.308735 41 H 5.786037 9.433601 2.144037 9.841825 5.563823 42 H 1.081225 6.933367 5.151054 8.175994 3.147224 43 H 7.604788 1.080540 9.817460 2.949981 8.465621 44 H 3.132855 8.480298 6.223481 8.477134 1.081300 45 H 9.022525 2.738775 11.351465 2.164044 9.449610 46 H 7.295161 4.034305 8.845752 2.145321 6.955656 47 H 10.738626 5.079314 13.199934 3.408909 10.783005 48 H 9.357008 5.899338 11.139333 3.408915 8.699871 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810712 6.135812 8.077100 7.514724 8.391472 33 H 5.711234 4.899748 6.804185 6.136604 6.993263 34 H 7.054646 6.459496 8.268201 7.765155 8.588251 35 H 6.218227 4.678491 7.157655 5.863358 7.011508 36 H 7.681732 6.358336 8.739059 7.596713 8.708124 37 H 6.509756 5.556595 7.608122 6.806775 7.743840 38 H 6.931560 5.233689 7.778656 6.306032 7.511937 39 H 8.809199 7.014401 9.693006 8.088990 9.378340 40 H 11.146725 10.229911 12.381617 11.560007 12.577644 41 H 11.223116 9.490942 12.155840 10.570244 11.864577 42 H 9.169143 8.471506 10.276741 9.657554 10.504957 43 H 2.928295 4.320992 4.264206 5.322744 5.305433 44 H 9.610190 8.100003 10.308265 8.911088 9.992325 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308632 3.266093 0.000000 34 H 9.947892 2.613179 1.780647 0.000000 35 H 8.253534 3.059570 4.236408 4.734749 0.000000 36 H 9.986893 2.501909 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848699 4.879249 1.774771 38 H 8.676357 4.034271 2.581471 3.457316 3.469740 39 H 10.526382 4.294650 4.527794 4.586462 3.524157 40 H 13.934620 4.494937 6.149071 4.652555 6.469011 41 H 13.009056 5.783253 6.605272 6.127335 5.557049 42 H 11.772430 4.907614 3.594989 2.551402 6.828957 43 H 6.640986 5.149686 4.662028 5.370418 5.916746 44 H 10.962720 6.969927 4.761705 5.188189 7.111028 45 H 4.582913 6.844988 5.921231 7.079225 6.683523 46 H 4.601503 5.562982 4.407032 5.949226 3.821444 47 H 2.673087 8.957345 7.696090 9.110802 8.177093 48 H 2.675443 8.042476 6.624628 8.287346 6.081238 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128244 4.679205 2.436521 0.000000 40 H 4.977237 6.168502 6.063164 4.950504 0.000000 41 H 4.501197 6.270265 4.793161 2.503316 4.298256 42 H 6.415365 7.181846 4.510657 5.360609 4.650396 43 H 6.817139 5.595818 6.657952 8.339776 9.342867 44 H 7.260025 8.336293 3.674932 4.696781 7.128557 45 H 7.993394 6.720367 7.462417 9.316085 11.186729 46 H 5.525608 4.944557 4.318955 5.993795 9.470389 47 H 9.725531 8.521655 8.810700 10.751655 13.286370 48 H 7.841956 7.221264 6.389093 8.062064 11.900633 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478927 7.598374 0.000000 44 H 5.837698 4.163680 9.288345 0.000000 45 H 11.662565 9.220948 2.269542 10.095489 0.000000 46 H 8.469990 7.912951 4.787386 7.344866 4.295206 47 H 13.207955 11.094186 4.716703 11.239941 2.456075 48 H 10.513076 10.057297 6.343994 8.869058 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379891657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2364 1747. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000040 -0.000000557 -0.000000533 2 9 0.000000145 -0.000000825 -0.000000257 3 9 -0.000000015 0.000000157 -0.000000181 4 8 0.000000040 0.000000434 0.000000147 5 7 -0.000000229 -0.000000360 0.000000687 6 7 -0.000000007 0.000000228 -0.000000301 7 7 0.000000136 0.000000355 0.000001456 8 7 0.000000147 -0.000000112 0.000001826 9 7 -0.000000157 0.000001026 0.000000174 10 6 0.000000005 -0.000000031 0.000000026 11 6 0.000000104 -0.000000173 -0.000000527 12 6 0.000000002 -0.000000493 0.000000375 13 6 -0.000000018 -0.000000019 -0.000000004 14 6 0.000000052 0.000000316 -0.000000885 15 6 0.000000178 -0.000000559 -0.000000575 16 6 0.000000080 -0.000000379 -0.000000167 17 6 -0.000000067 0.000000483 -0.000000006 18 6 0.000000089 -0.000000217 -0.000000423 19 6 -0.000000032 -0.000000348 -0.000000291 20 6 -0.000000072 0.000000526 -0.000000001 21 6 -0.000000163 -0.000000903 0.000001057 22 6 0.000000141 -0.000001002 -0.000000590 23 6 0.000000094 0.000000122 -0.000000067 24 6 0.000000004 0.000000040 -0.000000326 25 6 -0.000000555 -0.000000461 0.000001002 26 6 0.000000035 -0.000000215 -0.000000349 27 6 -0.000000030 0.000000495 -0.000000079 28 6 0.000000016 0.000000030 -0.000000170 29 6 -0.000000152 0.000000763 -0.000000030 30 6 -0.000000111 0.000000524 -0.000000025 31 6 0.000000127 0.000000873 -0.000000021 32 1 0.000000098 -0.000000446 -0.000000647 33 1 -0.000000028 -0.000000461 0.000000432 34 1 0.000000018 -0.000000824 0.000000258 35 1 0.000000060 0.000000612 -0.000000755 36 1 0.000000096 0.000000404 -0.000000912 37 1 0.000000158 0.000000209 -0.000001247 38 1 -0.000000075 0.000000436 0.000000495 39 1 -0.000000101 0.000000772 0.000000134 40 1 0.000000116 -0.000000663 -0.000000303 41 1 -0.000000066 0.000000884 0.000000065 42 1 -0.000000086 -0.000001012 0.000001004 43 1 0.000000171 -0.000001060 -0.000000557 44 1 -0.000000272 0.000000326 0.000001778 45 1 0.000000128 -0.000000617 -0.000000463 46 1 -0.000000024 0.000000689 -0.000000081 47 1 0.000000082 -0.000000134 -0.000000257 48 1 -0.000000099 0.000001165 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001826 RMS 0.000000506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000059 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 4.09D-11 DEPred=-1.15D-11 R=-3.55D+00 Trust test=-3.55D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-8.86090719D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 -0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00001 -0.00001 0.00645 D2 3.12353 -0.00000 0.00000 -0.00001 -0.00001 3.12352 D3 -0.00457 0.00000 0.00000 0.00001 0.00001 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13224 D5 -2.78680 -0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00001 -0.00001 0.00073 D10 -0.99324 -0.00000 0.00000 -0.00000 -0.00000 -0.99325 D11 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-3.13571 D102 0.01445 0.00000 0.00000 0.00000 0.00000 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00001 0.00001 -3.12796 D105 3.13657 0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.652360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735699 2.573467 2 9 0 -3.567713 -1.080801 1.756222 3 9 0 -7.015165 -1.102661 -1.407331 4 8 0 -0.869541 0.254835 -1.276630 5 7 0 -2.101416 2.039943 0.701052 6 7 0 1.542117 -1.029965 0.243579 7 7 0 -1.792109 2.733224 -0.416296 8 7 0 -3.458189 3.759794 0.705531 9 7 0 8.625538 0.996967 -1.659495 10 6 0 -1.554068 -0.222828 -0.148141 11 6 0 -0.890934 -1.577606 0.259579 12 6 0 -1.412767 0.801644 1.002530 13 6 0 -3.035295 -0.462275 -0.472183 14 6 0 -0.803684 -2.531195 -0.935090 15 6 0 0.471256 -1.400484 0.875067 16 6 0 -3.968249 -0.876546 0.479096 17 6 0 -3.517115 -0.278015 -1.770391 18 6 0 2.642941 -0.980764 1.068930 19 6 0 -5.306170 -1.098204 0.197460 20 6 0 -4.851312 -0.488165 -2.104647 21 6 0 -3.097137 2.664162 1.351995 22 6 0 2.394493 -1.330945 2.373642 23 6 0 -5.726274 -0.895034 -1.109084 24 6 0 3.935804 -0.567072 0.504066 25 6 0 -2.635854 3.752547 -0.368698 26 6 0 5.120711 -0.612733 1.253601 27 6 0 3.993192 -0.111748 -0.821294 28 6 0 6.326439 -0.211352 0.702650 29 6 0 5.194616 0.291309 -1.382624 30 6 0 6.371502 0.245300 -0.622805 31 6 0 7.614127 0.659706 -1.195123 32 1 0 -1.539167 -2.019388 1.023190 33 1 0 -0.350886 1.020553 1.141930 34 1 0 -1.825749 0.413263 1.933564 35 1 0 -0.142107 -2.116928 -1.697045 36 1 0 -1.792070 -2.691359 -1.373483 37 1 0 -0.407289 -3.498347 -0.614838 38 1 0 -1.043316 1.214371 -1.337378 39 1 0 -2.808360 0.031740 -2.530127 40 1 0 -5.993342 -1.417636 0.971686 41 1 0 -5.213281 -0.341970 -3.116035 42 1 0 -3.514937 2.294122 2.278041 43 1 0 3.077213 -1.367796 3.210364 44 1 0 -2.648515 4.514067 -1.136251 45 1 0 5.108017 -0.972591 2.277356 46 1 0 3.076933 -0.078949 -1.400266 47 1 0 7.237942 -0.251520 1.289539 48 1 0 5.229505 0.643843 -2.408102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434416 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623868 4.273435 6.295123 0.000000 5 N 5.083526 3.605892 6.202110 2.935192 0.000000 6 N 2.562773 5.329262 8.715381 3.126954 4.786329 7 N 5.943730 4.734912 6.555645 2.780956 1.350842 8 N 7.164148 4.954524 6.384335 4.786940 2.190602 9 N 9.356668 12.831976 15.783017 9.531730 11.033020 10 C 3.868394 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364776 2.391283 3.840160 12 C 3.680461 2.958960 6.389106 2.405964 1.448624 13 C 5.015973 2.373148 4.138111 2.419065 2.917140 14 C 3.915309 4.121488 6.391105 2.807659 5.025572 15 C 1.752095 4.146312 7.832276 3.027807 4.299472 16 C 5.225326 1.353957 3.590743 3.736923 3.469904 17 C 6.255216 3.617185 3.612230 2.745429 3.672215 18 C 2.539673 6.249368 9.971246 4.400669 5.636393 19 C 6.528648 2.335011 2.344363 4.866964 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671745 21 C 5.965239 3.795996 6.095390 4.204368 1.343442 22 C 1.713746 5.999306 10.143448 5.147145 5.862904 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624603 11.129421 5.190158 6.579009 25 C 7.083932 5.361428 6.620436 4.022212 2.088780 26 C 4.709848 8.715528 12.433828 6.560325 7.713697 27 C 4.973597 8.046734 11.068391 4.897743 6.640148 28 C 6.084225 9.988003 13.536796 7.477768 8.723364 29 C 6.292200 9.408159 12.289122 6.065193 7.786624 30 C 6.770532 10.305644 13.477215 7.270507 8.761488 31 C 8.196128 11.695014 14.736593 8.493715 9.994615 32 H 2.772039 2.352292 6.060888 3.302977 4.110725 33 H 3.292265 3.891146 7.444419 2.589355 2.073134 34 H 3.408381 2.301764 6.355285 3.353323 2.059409 35 H 4.377551 4.973267 6.953531 2.516181 5.183564 36 H 4.786385 3.942316 5.459471 3.088770 5.175385 37 H 3.819868 4.631925 7.073287 3.839013 5.939216 38 H 5.213668 4.605514 6.405975 0.977035 2.440562 39 H 6.462997 4.493011 4.499415 2.319493 3.869517 40 H 6.929773 2.571504 2.608266 5.839985 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470591 42 H 5.868728 3.415434 6.113240 4.877756 2.132966 43 H 2.449011 6.808225 11.101779 6.192165 6.687864 44 H 8.019487 6.365052 7.119603 4.617955 3.129902 45 H 4.442810 8.692041 12.671439 7.061769 7.970948 46 H 4.898033 7.424179 10.143889 3.962493 5.976666 47 H 6.786613 10.847473 14.530954 8.518973 9.634352 48 H 7.114954 9.884686 12.409019 6.215297 8.084450 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609534 10.634261 12.619153 0.000000 10 C 3.223550 2.977719 4.496188 10.363227 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387112 1.547111 13 C 4.667686 3.429264 4.403602 11.811610 1.535048 14 C 3.024191 5.381472 7.022434 10.093706 2.551651 15 C 1.297229 4.886510 6.488278 8.869277 2.556515 16 C 5.517530 4.309031 4.669805 12.910736 2.578574 17 C 5.497029 3.725156 4.736831 12.209910 2.547213 18 C 1.376749 5.972375 7.734903 6.866381 4.435157 19 C 6.848782 5.234994 5.222386 14.210226 3.868332 20 C 6.832543 4.752537 5.280440 13.565738 3.843193 21 C 6.033062 2.198800 1.322379 12.217599 3.600858 22 C 2.313937 6.467523 7.934236 7.778901 4.814400 23 C 7.394417 5.396468 5.486753 14.486447 4.333887 24 C 2.451910 6.674429 8.569334 5.396371 5.539185 25 C 6.379870 1.324081 1.352869 11.665262 4.125835 26 C 3.741733 7.859457 9.644527 4.833329 6.831514 27 C 2.825747 6.459690 8.534817 4.836368 5.589058 28 C 4.875512 8.708237 10.559780 3.510786 7.926309 29 C 4.210826 7.463985 9.553105 3.513664 6.879900 30 C 5.069505 8.536800 10.523258 2.592375 7.953559 31 C 6.464841 9.663505 11.654150 1.162900 9.269889 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931743 2.727349 4.165239 9.403443 2.158223 34 H 4.035031 3.302301 3.920739 11.067077 2.193609 35 H 2.790004 5.280795 7.162725 9.304265 2.824951 36 H 4.061025 5.508385 6.979658 11.054959 2.766180 37 H 3.260364 6.386675 7.983231 10.143526 3.501704 38 H 3.771065 1.927693 4.060082 9.676660 1.934087 39 H 5.267572 3.577578 4.978970 11.507550 2.704054 40 H 7.580472 6.066835 5.770929 15.048756 4.731673 41 H 7.575998 5.333838 5.874451 13.979527 4.713006 42 H 6.384543 3.228064 2.150396 12.828794 4.008292 43 H 3.357448 7.326753 8.676280 7.751873 5.834318 44 H 7.085310 2.103133 2.148642 11.821508 4.961083 45 H 4.105506 8.282545 9.911911 5.634794 7.129415 46 H 2.441786 5.708247 7.866266 5.657898 4.799447 47 H 5.843153 9.662318 11.438485 3.490121 8.908827 48 H 4.840442 7.591829 9.740630 3.495447 7.202458 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163786 3.101741 1.395333 3.840868 4.487819 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674172 4.430593 5.906456 4.277751 2.220352 19 C 4.441621 4.406376 2.451469 4.858860 5.824876 20 C 4.739308 4.810587 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574179 6.191600 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190298 6.526999 24 C 4.937444 5.543379 7.039905 5.328385 3.582639 25 C 5.643582 3.476210 4.234972 6.569860 6.144495 26 C 6.169193 6.689532 8.337950 6.600706 4.730885 27 C 5.212649 5.777976 7.045877 5.373703 4.116128 28 C 7.358902 7.810979 9.438499 7.674797 5.977200 29 C 6.574465 7.043217 8.314339 6.644277 5.501769 30 C 7.539533 7.971578 9.434574 7.699982 6.305959 31 C 8.913910 9.291643 10.732739 9.006054 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139318 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112287 35 H 2.163328 4.173768 3.550873 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745171 39 H 3.748196 3.875577 2.128540 3.623742 4.939888 40 H 5.154343 5.089973 3.427464 5.639890 6.465343 41 H 5.621766 5.719645 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613216 43 H 4.949479 5.453523 7.193321 5.796520 3.499384 44 H 6.491989 4.459096 5.035332 7.285573 6.982856 45 H 6.358056 6.877042 8.610105 6.906320 4.863029 46 H 4.554671 5.167811 6.194160 4.614009 3.703126 47 H 8.300479 8.719306 10.425330 8.649488 6.876041 48 H 7.036414 7.468405 8.560269 6.974954 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749320 4.310694 6.805446 4.513112 4.996266 22 C 6.654342 7.295806 1.373546 8.005632 8.559617 23 C 2.369242 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797609 1.470274 9.262299 9.166516 25 C 4.891067 4.357385 7.234410 5.566050 5.089737 26 C 9.125714 9.157980 2.511752 10.491471 10.523051 27 C 8.103115 7.571865 2.480184 9.406864 8.945051 28 C 10.318579 10.149677 3.780782 11.677299 11.528212 29 C 9.422738 8.738922 3.760231 10.709525 10.101959 30 C 10.458641 9.968729 4.274034 11.783287 11.343957 31 C 11.803158 11.185473 5.703488 13.113490 12.551176 32 H 2.739081 3.840410 4.309392 3.964936 4.806070 33 H 4.138073 4.493651 3.601888 5.471380 5.750681 34 H 2.892990 4.130118 4.760262 4.172760 5.125793 35 H 4.573128 3.844171 4.086317 5.594148 4.999561 36 H 3.385462 2.992915 5.344235 4.165922 3.840263 37 H 4.555324 4.623511 4.298512 5.515392 5.570463 38 H 4.028244 2.921370 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673531 4.796426 7.078580 4.364082 5.360502 43 H 7.572297 8.335508 2.219036 8.912428 9.585645 44 H 5.780117 4.911278 7.940749 6.351339 5.550895 45 H 9.253192 9.552988 2.745352 10.620595 10.891503 46 H 7.335036 6.607427 2.664310 8.594651 7.969986 47 H 11.252831 11.181911 4.657736 12.619995 12.558924 48 H 9.759415 8.818155 4.628111 10.992003 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063314 8.846822 0.000000 24 C 7.786020 2.540563 9.801304 0.000000 25 C 2.087619 7.659420 5.630176 7.912491 0.000000 26 C 8.847641 3.033577 11.104912 1.402816 9.047200 27 C 7.918436 3.774904 9.755223 1.402566 7.686473 28 C 9.873906 4.416549 12.207281 2.425100 9.858143 29 C 9.047748 4.958018 10.988543 2.425083 8.621165 30 C 9.970248 5.223011 12.161127 2.803999 9.669426 31 C 11.190926 6.628980 13.430969 4.233473 10.738284 32 H 4.946819 4.215609 4.831421 5.688059 6.037823 33 H 3.207408 3.818870 6.134438 4.615532 3.868704 34 H 2.649753 4.587632 5.116976 6.016645 4.136121 35 H 6.394346 4.860309 5.746446 4.886338 6.514140 36 H 6.149230 5.780915 4.332973 6.391113 6.576131 37 H 7.005728 4.634504 5.942484 5.357870 7.589634 38 H 3.681413 5.662935 5.141187 5.599650 3.149104 39 H 4.699352 7.278292 3.375277 7.419478 4.306500 40 H 5.019334 8.504632 2.161953 9.976475 6.308736 41 H 5.786034 9.433602 2.144037 9.841827 5.563817 42 H 1.081225 6.933370 5.151053 8.175999 3.147224 43 H 7.604788 1.080540 9.817460 2.949980 8.465620 44 H 3.132856 8.480298 6.223481 8.477138 1.081300 45 H 9.022572 2.738778 11.351469 2.164044 9.449659 46 H 7.295117 4.034303 8.845747 2.145321 6.955604 47 H 10.738667 5.079315 13.199940 3.408909 10.783049 48 H 9.356975 5.899335 11.139330 3.408914 8.699832 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711259 4.899732 6.804207 6.136593 6.993269 34 H 7.054667 6.459486 8.268220 7.765147 8.588257 35 H 6.218213 4.678502 7.157643 5.863368 7.011506 36 H 7.681719 6.358346 8.739048 7.596721 8.708122 37 H 6.509733 5.556609 7.608101 6.806785 7.743833 38 H 6.931573 5.233674 7.778669 6.306020 7.511939 39 H 8.809206 7.014400 9.693013 8.088991 9.378345 40 H 11.146727 10.229906 12.381620 11.560003 12.577643 41 H 11.223121 9.490942 12.155845 10.570245 11.864581 42 H 9.169172 8.471487 10.276768 9.657539 10.504963 43 H 2.928298 4.320988 4.264207 5.322740 5.305431 44 H 9.610221 8.099977 10.308295 8.911066 9.992332 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308638 3.266091 0.000000 34 H 9.947899 2.613179 1.780647 0.000000 35 H 8.253532 3.059570 4.236408 4.734748 0.000000 36 H 9.986891 2.501908 4.709841 4.536119 1.776806 37 H 9.053687 2.480243 4.848698 4.879249 1.774771 38 H 8.676359 4.034271 2.581471 3.457317 3.469739 39 H 10.526387 4.294652 4.527795 4.586461 3.524160 40 H 13.934620 4.494933 6.149069 4.652551 6.469009 41 H 13.009061 5.783254 6.605272 6.127332 5.557051 42 H 11.772437 4.907615 3.594989 2.551402 6.828957 43 H 6.640985 5.149686 4.662026 5.370421 5.916746 44 H 10.962727 6.969926 4.761707 5.188189 7.111024 45 H 4.582914 6.844982 5.921270 7.079258 6.683500 46 H 4.601503 5.562987 4.406996 5.949200 3.821473 47 H 2.673088 8.957341 7.696121 9.110829 8.177076 48 H 2.675442 8.042480 6.624606 8.287330 6.081256 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810021 0.000000 39 H 3.128248 4.679208 2.436524 0.000000 40 H 4.977235 6.168501 6.063167 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415366 7.181847 4.510658 5.360606 4.650399 43 H 6.817139 5.595817 6.657949 8.339778 9.342865 44 H 7.260023 8.336291 3.674930 4.696775 7.128560 45 H 7.993371 6.720329 7.462439 9.316093 11.186733 46 H 5.525631 4.944591 4.318921 5.993790 9.470381 47 H 9.725514 8.521625 8.810719 10.751664 13.286374 48 H 7.841972 7.221286 6.389071 8.062061 11.900628 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478928 7.598376 0.000000 44 H 5.837693 4.163681 9.288344 0.000000 45 H 11.662570 9.220995 2.269550 10.095539 0.000000 46 H 8.469988 7.912911 4.787382 7.344811 4.295206 47 H 13.207961 11.094226 4.716706 11.239987 2.456076 48 H 10.513076 10.057267 6.343990 8.869015 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382272455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2423 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000259 -0.000001302 -0.000000706 2 9 0.000000055 -0.000000836 -0.000000266 3 9 0.000000060 0.000000170 -0.000000148 4 8 -0.000000143 0.000000405 0.000000155 5 7 0.000000120 -0.000000410 0.000001002 6 7 0.000000170 -0.000000252 -0.000000469 7 7 -0.000000470 -0.000000217 0.000000755 8 7 -0.000000496 -0.000000716 0.000001187 9 7 -0.000000044 0.000001056 0.000000134 10 6 0.000000012 -0.000000019 -0.000000017 11 6 0.000000046 -0.000000102 -0.000000505 12 6 -0.000000046 -0.000000387 0.000000384 13 6 0.000000060 0.000000061 -0.000000090 14 6 0.000000150 0.000000282 -0.000000859 15 6 -0.000000015 -0.000000046 -0.000000404 16 6 -0.000000018 -0.000000397 -0.000000145 17 6 -0.000000034 0.000000458 0.000000046 18 6 0.000000072 -0.000000328 -0.000000414 19 6 0.000000157 -0.000000336 -0.000000141 20 6 -0.000000021 0.000000523 0.000000006 21 6 -0.000000045 -0.000000437 0.000001153 22 6 0.000000118 -0.000000488 -0.000000482 23 6 -0.000000086 0.000000114 -0.000000210 24 6 0.000000052 -0.000000022 -0.000000261 25 6 0.000000140 0.000000459 0.000001978 26 6 0.000000051 -0.000000212 -0.000000343 27 6 -0.000000006 0.000000497 -0.000000122 28 6 0.000000057 0.000000064 -0.000000232 29 6 -0.000000024 0.000000768 0.000000000 30 6 -0.000000016 0.000000552 -0.000000073 31 6 -0.000000203 0.000000783 0.000000114 32 1 0.000000148 -0.000000468 -0.000000683 33 1 -0.000000024 -0.000000431 0.000000409 34 1 0.000000048 -0.000000793 0.000000222 35 1 0.000000051 0.000000620 -0.000000732 36 1 0.000000080 0.000000421 -0.000000897 37 1 0.000000150 0.000000192 -0.000001232 38 1 -0.000000143 0.000000430 0.000000536 39 1 -0.000000053 0.000000804 0.000000120 40 1 0.000000074 -0.000000662 -0.000000331 41 1 -0.000000086 0.000000881 0.000000057 42 1 -0.000000026 -0.000001036 0.000000978 43 1 0.000000142 -0.000001001 -0.000000548 44 1 -0.000000252 0.000000233 0.000001776 45 1 0.000000100 -0.000000560 -0.000000470 46 1 -0.000000046 0.000000650 -0.000000079 47 1 0.000000024 -0.000000100 -0.000000282 48 1 -0.000000100 0.000001135 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000505 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 0.000000057 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -2.14D-11 DEPred=-1.65D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-8.31200237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.296985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735722 2.573460 2 9 0 -3.567715 -1.080798 1.756223 3 9 0 -7.015166 -1.102651 -1.407333 4 8 0 -0.869542 0.254834 -1.276630 5 7 0 -2.101411 2.039942 0.701056 6 7 0 1.542116 -1.029971 0.243577 7 7 0 -1.792106 2.733223 -0.416292 8 7 0 -3.458184 3.759793 0.705538 9 7 0 8.625534 0.996978 -1.659493 10 6 0 -1.554068 -0.222829 -0.148142 11 6 0 -0.890935 -1.577610 0.259576 12 6 0 -1.412763 0.801642 1.002531 13 6 0 -3.035296 -0.462273 -0.472182 14 6 0 -0.803688 -2.531197 -0.935094 15 6 0 0.471256 -1.400492 0.875064 16 6 0 -3.968251 -0.876542 0.479096 17 6 0 -3.517114 -0.278013 -1.770391 18 6 0 2.642941 -0.980771 1.068928 19 6 0 -5.306172 -1.098198 0.197459 20 6 0 -4.851311 -0.488161 -2.104648 21 6 0 -3.097131 2.664160 1.352001 22 6 0 2.394493 -1.330958 2.373638 23 6 0 -5.726275 -0.895027 -1.109085 24 6 0 3.935802 -0.567074 0.504065 25 6 0 -2.635846 3.752550 -0.368689 26 6 0 5.120705 -0.612704 1.253610 27 6 0 3.993195 -0.111776 -0.821304 28 6 0 6.326432 -0.211320 0.702660 29 6 0 5.194618 0.291284 -1.382633 30 6 0 6.371499 0.245305 -0.622805 31 6 0 7.614124 0.659715 -1.195122 32 1 0 -1.539169 -2.019391 1.023186 33 1 0 -0.350882 1.020549 1.141929 34 1 0 -1.825743 0.413260 1.933566 35 1 0 -0.142110 -2.116930 -1.697049 36 1 0 -1.792075 -2.691357 -1.373488 37 1 0 -0.407296 -3.498350 -0.614843 38 1 0 -1.043316 1.214370 -1.337377 39 1 0 -2.808358 0.031741 -2.530126 40 1 0 -5.993345 -1.417628 0.971684 41 1 0 -5.213280 -0.341964 -3.116036 42 1 0 -3.514931 2.294119 2.278047 43 1 0 3.077213 -1.367812 3.210359 44 1 0 -2.648507 4.514071 -1.136241 45 1 0 5.108007 -0.972539 2.277373 46 1 0 3.076940 -0.078999 -1.400282 47 1 0 7.237931 -0.251464 1.289556 48 1 0 5.229510 0.643799 -2.408118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434424 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623874 4.273436 6.295121 0.000000 5 N 5.083536 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126955 4.786329 7 N 5.943741 4.734909 6.555643 2.780956 1.350842 8 N 7.164160 4.954519 6.384333 4.786940 2.190603 9 N 9.356668 12.831976 15.783014 9.531727 11.033010 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680471 2.958961 6.389107 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121492 6.391104 2.807660 5.025572 15 C 1.752094 4.146316 7.832277 3.027809 4.299474 16 C 5.225331 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249370 9.971246 4.400670 5.636391 19 C 6.528653 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134264 4.671747 21 C 5.965250 3.795992 6.095391 4.204368 1.343442 22 C 1.713746 5.999309 10.143448 5.147147 5.862905 23 C 7.489792 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624604 11.129420 5.190158 6.579004 25 C 7.083943 5.361426 6.620438 4.022214 2.088780 26 C 4.709848 8.715525 12.433826 6.560320 7.713677 27 C 4.973598 8.046739 11.068391 4.897748 6.640157 28 C 6.084224 9.988000 13.536793 7.477762 8.723344 29 C 6.292201 9.408162 12.289121 6.065196 7.786630 30 C 6.770533 10.305644 13.477213 7.270505 8.761480 31 C 8.196128 11.695014 14.736590 8.493712 9.994605 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292278 3.891148 7.444420 2.589354 2.073134 34 H 3.408390 2.301766 6.355289 3.353323 2.059409 35 H 4.377547 4.973271 6.953531 2.516183 5.183565 36 H 4.786381 3.942320 5.459470 3.088769 5.175385 37 H 3.819860 4.631929 7.073285 3.839014 5.939217 38 H 5.213676 4.605513 6.405971 0.977034 2.440562 39 H 6.462998 4.493011 4.499416 2.319490 3.869519 40 H 6.929779 2.571504 2.608266 5.839984 5.212981 41 H 8.352816 5.195446 2.597134 4.754750 5.470593 42 H 5.868738 3.415429 6.113241 4.877755 2.132966 43 H 2.449010 6.808228 11.101779 6.192167 6.687865 44 H 8.019498 6.365049 7.119604 4.617957 3.129902 45 H 4.442809 8.692035 12.671437 7.061761 7.970918 46 H 4.898034 7.424188 10.143890 3.962505 5.976692 47 H 6.786612 10.847469 14.530950 8.518965 9.634324 48 H 7.114955 9.884692 12.409019 6.215303 8.084466 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609534 10.634252 12.619142 0.000000 10 C 3.223550 2.977720 4.496188 10.363224 0.000000 11 C 2.493973 4.455579 5.939488 10.043631 1.562500 12 C 3.558388 2.426513 3.608685 10.387104 1.547112 13 C 4.667686 3.429263 4.403601 11.811607 1.535048 14 C 3.024192 5.381472 7.022434 10.093710 2.551651 15 C 1.297229 4.886513 6.488280 8.869277 2.556516 16 C 5.517532 4.309029 4.669801 12.910734 2.578575 17 C 5.497028 3.725155 4.736832 12.209906 2.547212 18 C 1.376750 5.972375 7.734902 6.866381 4.435156 19 C 6.848783 5.234991 5.222382 14.210224 3.868332 20 C 6.832542 4.752536 5.280441 13.565735 3.843193 21 C 6.033061 2.198800 1.322379 12.217588 3.600858 22 C 2.313937 6.467526 7.934237 7.778901 4.814401 23 C 7.394418 5.396466 5.486751 14.486444 4.333887 24 C 2.451910 6.674425 8.569329 5.396371 5.539183 25 C 6.379871 1.324081 1.352869 11.665249 4.125837 26 C 3.741734 7.859438 9.644504 4.833329 6.831508 27 C 2.825746 6.459703 8.534831 4.836369 5.589061 28 C 4.875513 8.708217 10.559757 3.510786 7.926303 29 C 4.210825 7.463994 9.553115 3.513664 6.879902 30 C 5.069505 8.536793 10.523250 2.592375 7.953557 31 C 6.464841 9.663497 11.654140 1.162900 9.269886 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931742 2.727349 4.165240 9.403433 2.158223 34 H 4.035029 3.302301 3.920739 11.067068 2.193609 35 H 2.790004 5.280797 7.162726 9.304269 2.824953 36 H 4.061026 5.508384 6.979657 11.054962 2.766180 37 H 3.260366 6.386676 7.983230 10.143534 3.501704 38 H 3.771067 1.927693 4.060082 9.676657 1.934086 39 H 5.267569 3.577579 4.978972 11.507544 2.704053 40 H 7.580475 6.066832 5.770924 15.048755 4.731674 41 H 7.575997 5.333838 5.874453 13.979523 4.713006 42 H 6.384541 3.228064 2.150396 12.828783 4.008292 43 H 3.357448 7.326756 8.676283 7.751874 5.834319 44 H 7.085311 2.103133 2.148642 11.821495 4.961085 45 H 4.105509 8.282515 9.911874 5.634794 7.129406 46 H 2.441783 5.708278 7.866298 5.657899 4.799455 47 H 5.843155 9.662290 11.438450 3.490120 8.908818 48 H 4.840440 7.591848 9.740652 3.495448 7.202462 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430590 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904417 2.535390 3.620229 6.122289 5.429756 22 C 3.914606 4.574179 6.191600 4.755696 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543375 7.039904 5.328388 3.582639 25 C 5.643584 3.476210 4.234974 6.569863 6.144497 26 C 6.169195 6.689515 8.337945 6.600717 4.730886 27 C 5.212648 5.777982 7.045879 5.373698 4.116127 28 C 7.358904 7.810963 9.438494 7.674807 5.977201 29 C 6.574464 7.043221 8.314340 6.644273 5.501768 30 C 7.539533 7.971572 9.434571 7.699986 6.305959 31 C 8.913910 9.291636 10.732736 9.006058 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163327 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745174 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621764 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923201 6.399905 5.613216 43 H 4.949479 5.453524 7.193322 5.796520 3.499384 44 H 6.491990 4.459096 5.035333 7.285576 6.982859 45 H 6.358060 6.877018 8.610099 6.906337 4.863031 46 H 4.554667 5.167830 6.194166 4.613994 3.703124 47 H 8.300482 8.719285 10.425323 8.649502 6.876043 48 H 7.036412 7.468415 8.560272 6.974945 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749318 4.310697 6.805444 4.513110 4.996268 22 C 6.654344 7.295805 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262299 9.166514 25 C 4.891067 4.357390 7.234408 5.566050 5.089741 26 C 9.125711 9.157976 2.511752 10.491469 10.523047 27 C 8.103118 7.571865 2.480184 9.406866 8.945050 28 C 10.318575 10.149671 3.780782 11.677296 11.528207 29 C 9.422740 8.738921 3.760231 10.709526 10.101957 30 C 10.458640 9.968725 4.274034 11.783286 11.343954 31 C 11.803156 11.185469 5.703488 13.113488 12.551172 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601886 5.471381 5.750681 34 H 2.892993 4.130120 4.760258 4.172763 5.125796 35 H 4.573131 3.844170 4.086318 5.594150 4.999560 36 H 3.385464 2.992912 5.344236 4.165923 3.840260 37 H 4.555325 4.623508 4.298515 5.515392 5.570461 38 H 4.028242 2.921367 4.919089 5.086809 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924247 3.399966 1.084112 42 H 3.673528 4.796428 7.078577 4.364081 5.360504 43 H 7.572299 8.335508 2.219037 8.912430 9.585645 44 H 5.780116 4.911282 7.940748 6.351338 5.550899 45 H 9.253187 9.552982 2.745353 10.620591 10.891499 46 H 7.335042 6.607430 2.664309 8.594655 7.969988 47 H 11.252826 11.181904 4.657736 12.619990 12.558918 48 H 9.759418 8.818155 4.628111 10.992005 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786015 2.540563 9.801303 0.000000 25 C 2.087618 7.659421 5.630179 7.912485 0.000000 26 C 8.847618 3.033576 11.104909 1.402816 9.047176 27 C 7.918446 3.774905 9.755224 1.402566 7.686486 28 C 9.873883 4.416549 12.207277 2.425100 9.858118 29 C 9.047755 4.958019 10.988543 2.425083 8.621173 30 C 9.970239 5.223012 12.161125 2.803999 9.669416 31 C 11.190916 6.628980 13.430966 4.233473 10.738273 32 H 4.946819 4.215609 4.831421 5.688060 6.037825 33 H 3.207409 3.818871 6.134439 4.615526 3.868703 34 H 2.649754 4.587631 5.116980 6.016639 4.136122 35 H 6.394348 4.860309 5.746446 4.886341 6.514143 36 H 6.149230 5.780916 4.332972 6.391115 6.576132 37 H 7.005728 4.634505 5.942483 5.357876 7.589637 38 H 3.681413 5.662937 5.141184 5.599650 3.149106 39 H 4.699355 7.278291 3.375277 7.419474 4.306506 40 H 5.019332 8.504635 2.161953 9.976476 6.308735 41 H 5.786037 9.433601 2.144037 9.841825 5.563823 42 H 1.081225 6.933369 5.151054 8.175993 3.147224 43 H 7.604789 1.080540 9.817460 2.949981 8.465621 44 H 3.132855 8.480299 6.223482 8.477133 1.081300 45 H 9.022537 2.738776 11.351466 2.164044 9.449623 46 H 7.295144 4.034304 8.845749 2.145321 6.955636 47 H 10.738635 5.079315 13.199935 3.408909 10.783014 48 H 9.356992 5.899337 11.139331 3.408915 8.699853 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135812 8.077100 7.514725 8.391472 33 H 5.711239 4.899739 6.804189 6.136596 6.993260 34 H 7.054650 6.459490 8.268204 7.765149 8.588249 35 H 6.218224 4.678496 7.157652 5.863363 7.011509 36 H 7.681729 6.358340 8.739057 7.596717 8.708125 37 H 6.509751 5.556603 7.608119 6.806782 7.743841 38 H 6.931563 5.233683 7.778659 6.306026 7.511936 39 H 8.809201 7.014399 9.693007 8.088989 9.378340 40 H 11.146726 10.229909 12.381618 11.560005 12.577643 41 H 11.223117 9.490941 12.155840 10.570243 11.864577 42 H 9.169149 8.471496 10.276745 9.657545 10.504954 43 H 2.928296 4.320990 4.264206 5.322743 5.305432 44 H 9.610196 8.099991 10.308269 8.911075 9.992322 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308629 3.266093 0.000000 34 H 9.947890 2.613179 1.780647 0.000000 35 H 8.253536 3.059570 4.236408 4.734749 0.000000 36 H 9.986895 2.501909 4.709841 4.536120 1.776806 37 H 9.053696 2.480242 4.848699 4.879250 1.774771 38 H 8.676355 4.034271 2.581471 3.457316 3.469740 39 H 10.526382 4.294650 4.527794 4.586462 3.524158 40 H 13.934619 4.494936 6.149071 4.652555 6.469012 41 H 13.009056 5.783253 6.605272 6.127335 5.557049 42 H 11.772427 4.907614 3.594989 2.551402 6.828957 43 H 6.640986 5.149686 4.662028 5.370419 5.916745 44 H 10.962715 6.969927 4.761705 5.188189 7.111027 45 H 4.582913 6.844986 5.921241 7.079233 6.683516 46 H 4.601503 5.562983 4.407017 5.949215 3.821455 47 H 2.673087 8.957344 7.696096 9.110807 8.177089 48 H 2.675442 8.042478 6.624617 8.287338 6.081245 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128244 4.679204 2.436521 0.000000 40 H 4.977237 6.168502 6.063165 4.950504 0.000000 41 H 4.501196 6.270265 4.793162 2.503316 4.298256 42 H 6.415365 7.181846 4.510657 5.360608 4.650396 43 H 6.817139 5.595817 6.657953 8.339777 9.342867 44 H 7.260025 8.336293 3.674931 4.696781 7.128558 45 H 7.993388 6.720358 7.462424 9.316086 11.186731 46 H 5.525616 4.944570 4.318943 5.993792 9.470386 47 H 9.725528 8.521649 8.810704 10.751656 13.286371 48 H 7.841962 7.221275 6.389083 8.062061 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478927 7.598375 0.000000 44 H 5.837699 4.163681 9.288345 0.000000 45 H 11.662566 9.220960 2.269544 10.095502 0.000000 46 H 8.469988 7.912935 4.787385 7.344845 4.295206 47 H 13.207956 11.094194 4.716704 11.239951 2.456075 48 H 10.513075 10.057283 6.343993 8.869038 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380244363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2596. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1451 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2596. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000069 -0.000000525 -0.000000587 2 9 0.000000138 -0.000000821 -0.000000282 3 9 -0.000000037 0.000000155 -0.000000189 4 8 0.000000025 0.000000466 0.000000163 5 7 -0.000000233 -0.000000278 0.000000600 6 7 -0.000000098 0.000000223 -0.000000331 7 7 0.000000081 0.000000326 0.000001569 8 7 0.000000077 -0.000000045 0.000001871 9 7 -0.000000134 0.000001033 0.000000164 10 6 0.000000001 -0.000000024 0.000000033 11 6 0.000000130 -0.000000175 -0.000000509 12 6 0.000000005 -0.000000471 0.000000395 13 6 -0.000000051 -0.000000034 -0.000000013 14 6 0.000000043 0.000000316 -0.000000886 15 6 0.000000140 -0.000000584 -0.000000558 16 6 0.000000126 -0.000000368 -0.000000172 17 6 -0.000000047 0.000000485 0.000000021 18 6 0.000000139 -0.000000211 -0.000000358 19 6 -0.000000036 -0.000000350 -0.000000294 20 6 -0.000000056 0.000000533 -0.000000014 21 6 -0.000000094 -0.000001018 0.000001075 22 6 0.000000113 -0.000001031 -0.000000549 23 6 0.000000097 0.000000117 -0.000000045 24 6 0.000000010 0.000000045 -0.000000344 25 6 -0.000000457 -0.000000522 0.000000911 26 6 0.000000122 -0.000000202 -0.000000331 27 6 0.000000013 0.000000522 -0.000000152 28 6 0.000000032 0.000000089 -0.000000340 29 6 0.000000004 0.000000764 0.000000049 30 6 -0.000000019 0.000000552 -0.000000062 31 6 -0.000000150 0.000000782 0.000000106 32 1 0.000000113 -0.000000443 -0.000000657 33 1 -0.000000053 -0.000000470 0.000000429 34 1 0.000000027 -0.000000816 0.000000239 35 1 0.000000057 0.000000607 -0.000000753 36 1 0.000000103 0.000000401 -0.000000913 37 1 0.000000159 0.000000207 -0.000001252 38 1 -0.000000067 0.000000415 0.000000485 39 1 -0.000000108 0.000000771 0.000000139 40 1 0.000000114 -0.000000663 -0.000000300 41 1 -0.000000069 0.000000884 0.000000062 42 1 -0.000000094 -0.000000999 0.000001001 43 1 0.000000178 -0.000001063 -0.000000558 44 1 -0.000000289 0.000000352 0.000001775 45 1 0.000000115 -0.000000620 -0.000000455 46 1 -0.000000045 0.000000684 -0.000000080 47 1 0.000000029 -0.000000141 -0.000000256 48 1 -0.000000125 0.000001146 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001871 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000063 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= -2.59D-11 DEPred=-1.30D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-9.17937493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 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0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 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0.00000 0.00000 -3.13571 D102 0.01445 0.00000 0.00000 0.00000 0.00000 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00001 0.00001 -3.12796 D105 3.13657 0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.557416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735700 2.573468 2 9 0 -3.567713 -1.080800 1.756223 3 9 0 -7.015165 -1.102662 -1.407330 4 8 0 -0.869541 0.254834 -1.276630 5 7 0 -2.101415 2.039944 0.701049 6 7 0 1.542116 -1.029965 0.243580 7 7 0 -1.792107 2.733223 -0.416298 8 7 0 -3.458187 3.759795 0.705526 9 7 0 8.625536 0.996970 -1.659494 10 6 0 -1.554068 -0.222828 -0.148141 11 6 0 -0.890934 -1.577607 0.259580 12 6 0 -1.412766 0.801645 1.002529 13 6 0 -3.035295 -0.462275 -0.472182 14 6 0 -0.803684 -2.531196 -0.935088 15 6 0 0.471256 -1.400484 0.875068 16 6 0 -3.968249 -0.876545 0.479097 17 6 0 -3.517115 -0.278017 -1.770391 18 6 0 2.642941 -0.980764 1.068931 19 6 0 -5.306170 -1.098204 0.197461 20 6 0 -4.851312 -0.488167 -2.104647 21 6 0 -3.097136 2.664163 1.351992 22 6 0 2.394493 -1.330946 2.373643 23 6 0 -5.726274 -0.895035 -1.109083 24 6 0 3.935803 -0.567072 0.504066 25 6 0 -2.635852 3.752547 -0.368702 26 6 0 5.120713 -0.612741 1.253598 27 6 0 3.993190 -0.111739 -0.821291 28 6 0 6.326440 -0.211359 0.702648 29 6 0 5.194614 0.291318 -1.382621 30 6 0 6.371501 0.245302 -0.622804 31 6 0 7.614126 0.659709 -1.195123 32 1 0 -1.539168 -2.019387 1.023191 33 1 0 -0.350886 1.020553 1.141929 34 1 0 -1.825749 0.413265 1.933564 35 1 0 -0.142108 -2.116930 -1.697044 36 1 0 -1.792071 -2.691360 -1.373481 37 1 0 -0.407290 -3.498348 -0.614835 38 1 0 -1.043315 1.214369 -1.337379 39 1 0 -2.808360 0.031738 -2.530127 40 1 0 -5.993342 -1.417635 0.971687 41 1 0 -5.213281 -0.341972 -3.116035 42 1 0 -3.514937 2.294125 2.278038 43 1 0 3.077213 -1.367796 3.210364 44 1 0 -2.648513 4.514066 -1.136256 45 1 0 5.108019 -0.972607 2.277350 46 1 0 3.076930 -0.078934 -1.400260 47 1 0 7.237945 -0.251534 1.289534 48 1 0 5.229501 0.643860 -2.408096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623869 4.273435 6.295123 0.000000 5 N 5.083527 3.605892 6.202110 2.935191 0.000000 6 N 2.562773 5.329261 8.715380 3.126953 4.786328 7 N 5.943731 4.734912 6.555646 2.780956 1.350842 8 N 7.164150 4.954525 6.384335 4.786939 2.190602 9 N 9.356667 12.831975 15.783016 9.531728 11.033017 10 C 3.868395 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364775 2.391283 3.840160 12 C 3.680463 2.958960 6.389106 2.405964 1.448624 13 C 5.015973 2.373148 4.138111 2.419065 2.917140 14 C 3.915309 4.121488 6.391105 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027807 4.299472 16 C 5.225327 1.353957 3.590743 3.736923 3.469905 17 C 6.255216 3.617185 3.612230 2.745429 3.672215 18 C 2.539673 6.249368 9.971246 4.400669 5.636393 19 C 6.528649 2.335011 2.344363 4.866964 4.513538 20 C 7.397161 4.111588 2.355019 4.134267 4.671745 21 C 5.965241 3.795997 6.095390 4.204367 1.343442 22 C 1.713746 5.999306 10.143448 5.147145 5.862905 23 C 7.489789 3.592197 1.339142 4.993809 5.003027 24 C 3.981608 7.624603 11.129421 5.190158 6.579008 25 C 7.083934 5.361428 6.620437 4.022212 2.088780 26 C 4.709849 8.715529 12.433828 6.560326 7.713701 27 C 4.973597 8.046733 11.068390 4.897740 6.640141 28 C 6.084225 9.988003 13.536796 7.477768 8.723366 29 C 6.292200 9.408157 12.289121 6.065191 7.786618 30 C 6.770532 10.305643 13.477214 7.270506 8.761486 31 C 8.196128 11.695013 14.736592 8.493713 9.994611 32 H 2.772039 2.352292 6.060888 3.302977 4.110726 33 H 3.292267 3.891146 7.444420 2.589355 2.073134 34 H 3.408383 2.301764 6.355285 3.353323 2.059409 35 H 4.377551 4.973267 6.953531 2.516181 5.183564 36 H 4.786384 3.942317 5.459471 3.088770 5.175385 37 H 3.819866 4.631925 7.073286 3.839013 5.939216 38 H 5.213669 4.605514 6.405975 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319493 3.869517 40 H 6.929774 2.571504 2.608266 5.839984 5.212983 41 H 8.352814 5.195446 2.597134 4.754752 5.470591 42 H 5.868731 3.415434 6.113240 4.877755 2.132966 43 H 2.449011 6.808225 11.101779 6.192165 6.687866 44 H 8.019489 6.365052 7.119604 4.617955 3.129902 45 H 4.442810 8.692043 12.671440 7.061771 7.970956 46 H 4.898033 7.424176 10.143887 3.962488 5.976655 47 H 6.786613 10.847475 14.530954 8.518974 9.634357 48 H 7.114953 9.884684 12.409017 6.215293 8.084440 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609533 10.634256 12.619148 0.000000 10 C 3.223550 2.977719 4.496188 10.363226 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387109 1.547111 13 C 4.667685 3.429264 4.403602 11.811609 1.535048 14 C 3.024191 5.381471 7.022433 10.093707 2.551651 15 C 1.297229 4.886510 6.488278 8.869277 2.556515 16 C 5.517530 4.309032 4.669805 12.910735 2.578574 17 C 5.497029 3.725156 4.736831 12.209909 2.547213 18 C 1.376750 5.972375 7.734903 6.866381 4.435157 19 C 6.848782 5.234995 5.222387 14.210225 3.868332 20 C 6.832542 4.752537 5.280441 13.565737 3.843193 21 C 6.033061 2.198800 1.322379 12.217595 3.600858 22 C 2.313937 6.467524 7.934238 7.778900 4.814401 23 C 7.394417 5.396469 5.486754 14.486445 4.333887 24 C 2.451910 6.674428 8.569333 5.396371 5.539185 25 C 6.379869 1.324081 1.352869 11.665257 4.125835 26 C 3.741733 7.859460 9.644531 4.833329 6.831515 27 C 2.825748 6.459682 8.534809 4.836368 5.589056 28 C 4.875512 8.708239 10.559783 3.510786 7.926310 29 C 4.210826 7.463977 9.553097 3.513664 6.879898 30 C 5.069505 8.536796 10.523255 2.592375 7.953558 31 C 6.464841 9.663501 11.654146 1.162900 9.269888 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931742 2.727349 4.165239 9.403440 2.158223 34 H 4.035031 3.302301 3.920739 11.067075 2.193609 35 H 2.790004 5.280795 7.162724 9.304266 2.824951 36 H 4.061025 5.508385 6.979658 11.054959 2.766180 37 H 3.260364 6.386675 7.983231 10.143527 3.501704 38 H 3.771064 1.927692 4.060082 9.676658 1.934087 39 H 5.267571 3.577578 4.978970 11.507548 2.704054 40 H 7.580472 6.066836 5.770930 15.048755 4.731673 41 H 7.575998 5.333839 5.874451 13.979526 4.713006 42 H 6.384542 3.228064 2.150396 12.828790 4.008292 43 H 3.357448 7.326754 8.676282 7.751873 5.834319 44 H 7.085308 2.103133 2.148642 11.821503 4.961083 45 H 4.105506 8.282552 9.911920 5.634794 7.129417 46 H 2.441787 5.708234 7.866253 5.657898 4.799443 47 H 5.843153 9.662322 11.438490 3.490120 8.908828 48 H 4.840442 7.591817 9.740617 3.495447 7.202455 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163786 3.101741 1.395333 3.840868 4.487818 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674172 4.430593 5.906456 4.277751 2.220352 19 C 4.441621 4.406377 2.451469 4.858860 5.824876 20 C 4.739308 4.810587 2.442033 4.682427 6.167719 21 C 4.904416 2.535390 3.620229 6.122288 5.429754 22 C 3.914605 4.574180 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190298 6.526999 24 C 4.937444 5.543379 7.039905 5.328385 3.582639 25 C 5.643582 3.476210 4.234972 6.569860 6.144494 26 C 6.169192 6.689534 8.337951 6.600704 4.730884 27 C 5.212650 5.777971 7.045875 5.373706 4.116128 28 C 7.358902 7.810981 9.438500 7.674796 5.977200 29 C 6.574466 7.043213 8.314337 6.644279 5.501769 30 C 7.539533 7.971577 9.434573 7.699983 6.305959 31 C 8.913910 9.291641 10.732738 9.006054 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139318 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112287 35 H 2.163328 4.173768 3.550873 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745171 39 H 3.748196 3.875577 2.128540 3.623742 4.939888 40 H 5.154343 5.089973 3.427464 5.639890 6.465343 41 H 5.621766 5.719645 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613216 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491988 4.459096 5.035332 7.285573 6.982856 45 H 6.358055 6.877048 8.610107 6.906316 4.863028 46 H 4.554671 5.167803 6.194156 4.614015 3.703127 47 H 8.300479 8.719309 10.425330 8.649485 6.876041 48 H 7.036415 7.468398 8.560266 6.974959 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749320 4.310694 6.805446 4.513112 4.996266 22 C 6.654342 7.295806 1.373546 8.005632 8.559617 23 C 2.369242 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797608 1.470274 9.262299 9.166515 25 C 4.891067 4.357385 7.234409 5.566051 5.089737 26 C 9.125715 9.157981 2.511752 10.491472 10.523051 27 C 8.103114 7.571863 2.480184 9.406863 8.945049 28 C 10.318579 10.149677 3.780782 11.677300 11.528212 29 C 9.422736 8.738920 3.760231 10.709524 10.101957 30 C 10.458640 9.968728 4.274034 11.783286 11.343957 31 C 11.803156 11.185472 5.703488 13.113489 12.551175 32 H 2.739081 3.840410 4.309392 3.964936 4.806070 33 H 4.138073 4.493651 3.601888 5.471379 5.750681 34 H 2.892990 4.130117 4.760262 4.172759 5.125793 35 H 4.573128 3.844171 4.086316 5.594148 4.999561 36 H 3.385462 2.992915 5.344234 4.165922 3.840263 37 H 4.555324 4.623511 4.298511 5.515392 5.570463 38 H 4.028244 2.921370 4.919087 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673531 4.796426 7.078580 4.364082 5.360502 43 H 7.572297 8.335508 2.219036 8.912429 9.585645 44 H 5.780118 4.911279 7.940749 6.351340 5.550896 45 H 9.253194 9.552989 2.745352 10.620596 10.891504 46 H 7.335033 6.607424 2.664310 8.594649 7.969984 47 H 11.252832 11.181911 4.657736 12.619996 12.558924 48 H 9.759412 8.818152 4.628111 10.992001 10.148712 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063314 8.846822 0.000000 24 C 7.786019 2.540563 9.801304 0.000000 25 C 2.087619 7.659421 5.630177 7.912489 0.000000 26 C 8.847645 3.033577 11.104912 1.402816 9.047204 27 C 7.918429 3.774904 9.755222 1.402566 7.686465 28 C 9.873908 4.416549 12.207281 2.425100 9.858145 29 C 9.047741 4.958017 10.988542 2.425083 8.621156 30 C 9.970245 5.223011 12.161126 2.803999 9.669423 31 C 11.190923 6.628979 13.430968 4.233473 10.738280 32 H 4.946819 4.215609 4.831420 5.688059 6.037823 33 H 3.207408 3.818871 6.134438 4.615531 3.868704 34 H 2.649753 4.587634 5.116976 6.016644 4.136121 35 H 6.394346 4.860309 5.746446 4.886338 6.514139 36 H 6.149230 5.780915 4.332973 6.391113 6.576130 37 H 7.005728 4.634503 5.942484 5.357870 7.589634 38 H 3.681413 5.662936 5.141188 5.599650 3.149104 39 H 4.699351 7.278293 3.375277 7.419477 4.306499 40 H 5.019334 8.504632 2.161953 9.976475 6.308737 41 H 5.786034 9.433603 2.144037 9.841827 5.563818 42 H 1.081225 6.933372 5.151053 8.175999 3.147224 43 H 7.604790 1.080540 9.817460 2.949980 8.465621 44 H 3.132856 8.480299 6.223482 8.477136 1.081300 45 H 9.022580 2.738778 11.351470 2.164044 9.449667 46 H 7.295105 4.034303 8.845745 2.145321 6.955590 47 H 10.738672 5.079316 13.199940 3.408909 10.783055 48 H 9.356964 5.899335 11.139328 3.408914 8.699818 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810708 6.135814 8.077097 7.514726 8.391472 33 H 5.711262 4.899726 6.804209 6.136588 6.993267 34 H 7.054670 6.459482 8.268222 7.765143 8.588255 35 H 6.218211 4.678506 7.157641 5.863371 7.011506 36 H 7.681717 6.358349 8.739046 7.596724 8.708122 37 H 6.509729 5.556614 7.608099 6.806790 7.743835 38 H 6.931575 5.233669 7.778670 6.306015 7.511937 39 H 8.809207 7.014399 9.693013 8.088989 9.378344 40 H 11.146728 10.229905 12.381620 11.560002 12.577643 41 H 11.223121 9.490941 12.155845 10.570244 11.864580 42 H 9.169176 8.471481 10.276770 9.657532 10.504961 43 H 2.928298 4.320988 4.264207 5.322740 5.305431 44 H 9.610225 8.099968 10.308297 8.911056 9.992328 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308636 3.266091 0.000000 34 H 9.947897 2.613179 1.780647 0.000000 35 H 8.253533 3.059570 4.236408 4.734748 0.000000 36 H 9.986892 2.501908 4.709841 4.536119 1.776806 37 H 9.053688 2.480243 4.848698 4.879250 1.774771 38 H 8.676357 4.034271 2.581471 3.457317 3.469738 39 H 10.526386 4.294651 4.527796 4.586460 3.524160 40 H 13.934619 4.494933 6.149069 4.652551 6.469009 41 H 13.009060 5.783254 6.605272 6.127332 5.557051 42 H 11.772434 4.907616 3.594989 2.551402 6.828957 43 H 6.640984 5.149686 4.662027 5.370422 5.916745 44 H 10.962722 6.969926 4.761707 5.188189 7.111023 45 H 4.582913 6.844981 5.921276 7.079264 6.683496 46 H 4.601502 5.562988 4.406986 5.949193 3.821480 47 H 2.673087 8.957340 7.696125 9.110833 8.177073 48 H 2.675442 8.042480 6.624598 8.287324 6.081261 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810021 0.000000 39 H 3.128248 4.679208 2.436524 0.000000 40 H 4.977235 6.168501 6.063167 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415366 7.181847 4.510657 5.360606 4.650399 43 H 6.817139 5.595816 6.657950 8.339778 9.342865 44 H 7.260023 8.336290 3.674930 4.696775 7.128561 45 H 7.993368 6.720323 7.462443 9.316094 11.186735 46 H 5.525636 4.944600 4.318912 5.993787 9.470379 47 H 9.725512 8.521621 8.810721 10.751665 13.286375 48 H 7.841976 7.221293 6.389064 8.062059 11.900626 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478928 7.598378 0.000000 44 H 5.837694 4.163681 9.288345 0.000000 45 H 11.662570 9.221004 2.269551 10.095547 0.000000 46 H 8.469986 7.912901 4.787381 7.344797 4.295206 47 H 13.207961 11.094232 4.716706 11.239993 2.456076 48 H 10.513075 10.057257 6.343989 8.869000 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382839432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3069 360. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3221 623. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000256 -0.000001318 -0.000000653 2 9 0.000000063 -0.000000844 -0.000000224 3 9 0.000000073 0.000000172 -0.000000145 4 8 -0.000000131 0.000000390 0.000000163 5 7 0.000000108 -0.000000441 0.000001046 6 7 0.000000175 -0.000000260 -0.000000457 7 7 -0.000000424 -0.000000214 0.000000667 8 7 -0.000000440 -0.000000810 0.000001173 9 7 -0.000000052 0.000001053 0.000000138 10 6 -0.000000002 -0.000000022 -0.000000062 11 6 0.000000038 -0.000000114 -0.000000525 12 6 -0.000000043 -0.000000413 0.000000366 13 6 0.000000061 0.000000066 -0.000000072 14 6 0.000000147 0.000000286 -0.000000862 15 6 0.000000066 -0.000000011 -0.000000441 16 6 -0.000000014 -0.000000384 -0.000000203 17 6 -0.000000038 0.000000454 0.000000051 18 6 0.000000014 -0.000000329 -0.000000435 19 6 0.000000152 -0.000000339 -0.000000133 20 6 -0.000000008 0.000000526 0.000000003 21 6 -0.000000114 -0.000000317 0.000001146 22 6 0.000000133 -0.000000481 -0.000000493 23 6 -0.000000109 0.000000112 -0.000000217 24 6 0.000000060 -0.000000034 -0.000000227 25 6 0.000000078 0.000000513 0.000002051 26 6 0.000000034 -0.000000219 -0.000000325 27 6 -0.000000053 0.000000489 -0.000000128 28 6 0.000000035 0.000000039 -0.000000168 29 6 -0.000000074 0.000000771 -0.000000036 30 6 0.000000008 0.000000554 -0.000000070 31 6 -0.000000109 0.000000816 0.000000069 32 1 0.000000136 -0.000000472 -0.000000673 33 1 0.000000005 -0.000000422 0.000000411 34 1 0.000000038 -0.000000796 0.000000242 35 1 0.000000047 0.000000619 -0.000000723 36 1 0.000000081 0.000000421 -0.000000895 37 1 0.000000148 0.000000196 -0.000001230 38 1 -0.000000149 0.000000439 0.000000544 39 1 -0.000000053 0.000000804 0.000000118 40 1 0.000000071 -0.000000663 -0.000000328 41 1 -0.000000087 0.000000880 0.000000060 42 1 -0.000000014 -0.000001042 0.000000969 43 1 0.000000136 -0.000001003 -0.000000551 44 1 -0.000000243 0.000000210 0.000001783 45 1 0.000000097 -0.000000553 -0.000000483 46 1 -0.000000044 0.000000646 -0.000000074 47 1 0.000000039 -0.000000097 -0.000000274 48 1 -0.000000099 0.000001140 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000061 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= -2.91D-11 DEPred=-1.56D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-9.06710089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 0.00000 0.00000 0.00000 0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 0.00000 0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07318 0.00000 0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A73 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00645 0.00000 0.00000 0.00001 0.00001 0.00646 D2 3.12352 0.00000 0.00000 0.00001 0.00001 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00001 -0.00001 -0.00457 D4 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 -0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 -0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00073 0.00000 0.00000 0.00001 0.00001 0.00074 D10 -0.99325 0.00000 0.00000 0.00000 0.00000 -0.99324 D11 1.09056 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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 0.000018 0.000004 NO Predicted change in Energy=-1.484160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735723 2.573460 2 9 0 -3.567716 -1.080797 1.756223 3 9 0 -7.015166 -1.102651 -1.407332 4 8 0 -0.869541 0.254833 -1.276631 5 7 0 -2.101410 2.039942 0.701054 6 7 0 1.542116 -1.029971 0.243577 7 7 0 -1.792105 2.733223 -0.416293 8 7 0 -3.458182 3.759793 0.705536 9 7 0 8.625533 0.996981 -1.659492 10 6 0 -1.554068 -0.222830 -0.148142 11 6 0 -0.890936 -1.577610 0.259576 12 6 0 -1.412762 0.801642 1.002530 13 6 0 -3.035295 -0.462273 -0.472182 14 6 0 -0.803688 -2.531198 -0.935093 15 6 0 0.471256 -1.400492 0.875064 16 6 0 -3.968251 -0.876541 0.479097 17 6 0 -3.517114 -0.278014 -1.770391 18 6 0 2.642940 -0.980771 1.068928 19 6 0 -5.306172 -1.098197 0.197460 20 6 0 -4.851311 -0.488161 -2.104648 21 6 0 -3.097130 2.664161 1.352000 22 6 0 2.394493 -1.330959 2.373638 23 6 0 -5.726275 -0.895027 -1.109085 24 6 0 3.935802 -0.567074 0.504065 25 6 0 -2.635845 3.752550 -0.368690 26 6 0 5.120705 -0.612708 1.253609 27 6 0 3.993194 -0.111772 -0.821302 28 6 0 6.326432 -0.211323 0.702659 29 6 0 5.194617 0.291289 -1.382632 30 6 0 6.371498 0.245307 -0.622804 31 6 0 7.614122 0.659718 -1.195122 32 1 0 -1.539170 -2.019391 1.023187 33 1 0 -0.350881 1.020548 1.141928 34 1 0 -1.825743 0.413261 1.933565 35 1 0 -0.142110 -2.116932 -1.697048 36 1 0 -1.792075 -2.691358 -1.373487 37 1 0 -0.407297 -3.498351 -0.614842 38 1 0 -1.043316 1.214369 -1.337378 39 1 0 -2.808358 0.031739 -2.530126 40 1 0 -5.993345 -1.417626 0.971685 41 1 0 -5.213280 -0.341966 -3.116036 42 1 0 -3.514929 2.294120 2.278046 43 1 0 3.077213 -1.367814 3.210359 44 1 0 -2.648506 4.514071 -1.136243 45 1 0 5.108008 -0.972545 2.277370 46 1 0 3.076938 -0.078993 -1.400280 47 1 0 7.237932 -0.251469 1.289554 48 1 0 5.229508 0.643806 -2.408115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434424 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623874 4.273436 6.295121 0.000000 5 N 5.083538 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329264 8.715380 3.126955 4.786328 7 N 5.943742 4.734909 6.555643 2.780957 1.350842 8 N 7.164161 4.954518 6.384333 4.786940 2.190603 9 N 9.356668 12.831975 15.783013 9.531726 11.033007 10 C 3.868400 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680472 2.958961 6.389108 2.405964 1.448624 13 C 5.015977 2.373148 4.138111 2.419064 2.917140 14 C 3.915304 4.121492 6.391104 2.807660 5.025572 15 C 1.752094 4.146316 7.832277 3.027809 4.299474 16 C 5.225332 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249370 9.971246 4.400669 5.636391 19 C 6.528653 2.335011 2.344363 4.866962 4.513537 20 C 7.397163 4.111588 2.355019 4.134264 4.671747 21 C 5.965251 3.795992 6.095391 4.204368 1.343442 22 C 1.713746 5.999309 10.143448 5.147147 5.862905 23 C 7.489792 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624604 11.129420 5.190158 6.579002 25 C 7.083945 5.361425 6.620439 4.022214 2.088780 26 C 4.709848 8.715526 12.433826 6.560320 7.713677 27 C 4.973598 8.046738 11.068390 4.897746 6.640154 28 C 6.084224 9.988000 13.536793 7.477762 8.723343 29 C 6.292201 9.408161 12.289120 6.065194 7.786626 30 C 6.770533 10.305643 13.477212 7.270504 8.761478 31 C 8.196128 11.695013 14.736589 8.493711 9.994602 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292279 3.891148 7.444420 2.589354 2.073134 34 H 3.408391 2.301766 6.355289 3.353323 2.059409 35 H 4.377546 4.973271 6.953531 2.516183 5.183565 36 H 4.786381 3.942320 5.459470 3.088769 5.175385 37 H 3.819859 4.631929 7.073285 3.839014 5.939217 38 H 5.213677 4.605513 6.405971 0.977034 2.440562 39 H 6.462998 4.493011 4.499416 2.319490 3.869519 40 H 6.929780 2.571504 2.608266 5.839984 5.212982 41 H 8.352816 5.195446 2.597134 4.754749 5.470593 42 H 5.868739 3.415428 6.113241 4.877755 2.132966 43 H 2.449010 6.808228 11.101779 6.192167 6.687866 44 H 8.019499 6.365049 7.119605 4.617957 3.129902 45 H 4.442809 8.692036 12.671437 7.061762 7.970920 46 H 4.898034 7.424186 10.143889 3.962503 5.976686 47 H 6.786612 10.847469 14.530950 8.518965 9.634324 48 H 7.114954 9.884691 12.409018 6.215300 8.084460 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609534 10.634249 12.619138 0.000000 10 C 3.223550 2.977720 4.496188 10.363222 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558387 2.426513 3.608685 10.387101 1.547112 13 C 4.667685 3.429263 4.403601 11.811606 1.535048 14 C 3.024192 5.381472 7.022434 10.093711 2.551651 15 C 1.297229 4.886513 6.488280 8.869277 2.556516 16 C 5.517531 4.309029 4.669801 12.910733 2.578575 17 C 5.497028 3.725156 4.736832 12.209905 2.547212 18 C 1.376750 5.972375 7.734902 6.866381 4.435156 19 C 6.848783 5.234992 5.222382 14.210223 3.868332 20 C 6.832542 4.752536 5.280442 13.565734 3.843193 21 C 6.033060 2.198800 1.322379 12.217585 3.600858 22 C 2.313937 6.467526 7.934238 7.778901 4.814401 23 C 7.394417 5.396466 5.486752 14.486443 4.333887 24 C 2.451910 6.674424 8.569328 5.396371 5.539183 25 C 6.379870 1.324081 1.352869 11.665245 4.125837 26 C 3.741734 7.859438 9.644504 4.833329 6.831508 27 C 2.825746 6.459698 8.534826 4.836368 5.589060 28 C 4.875513 8.708217 10.559756 3.510786 7.926302 29 C 4.210825 7.463989 9.553110 3.513664 6.879900 30 C 5.069505 8.536790 10.523247 2.592375 7.953556 31 C 6.464841 9.663493 11.654137 1.162900 9.269885 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931741 2.727349 4.165240 9.403431 2.158223 34 H 4.035028 3.302301 3.920739 11.067066 2.193609 35 H 2.790005 5.280797 7.162726 9.304269 2.824953 36 H 4.061026 5.508385 6.979657 11.054963 2.766180 37 H 3.260367 6.386676 7.983230 10.143536 3.501704 38 H 3.771066 1.927693 4.060082 9.676655 1.934086 39 H 5.267569 3.577579 4.978973 11.507543 2.704053 40 H 7.580474 6.066832 5.770924 15.048755 4.731674 41 H 7.575996 5.333838 5.874454 13.979522 4.713006 42 H 6.384540 3.228064 2.150396 12.828780 4.008291 43 H 3.357448 7.326757 8.676283 7.751874 5.834319 44 H 7.085310 2.103133 2.148642 11.821491 4.961085 45 H 4.105509 8.282518 9.911877 5.634793 7.129406 46 H 2.441783 5.708271 7.866291 5.657898 4.799453 47 H 5.843154 9.662291 11.438451 3.490120 8.908818 48 H 4.840440 7.591842 9.740645 3.495447 7.202460 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430590 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904417 2.535390 3.620229 6.122289 5.429756 22 C 3.914606 4.574179 6.191600 4.755696 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543373 7.039904 5.328388 3.582639 25 C 5.643584 3.476210 4.234974 6.569863 6.144497 26 C 6.169195 6.689516 8.337945 6.600717 4.730886 27 C 5.212648 5.777979 7.045878 5.373699 4.116127 28 C 7.358903 7.810963 9.438494 7.674807 5.977201 29 C 6.574464 7.043217 8.314339 6.644275 5.501768 30 C 7.539533 7.971570 9.434570 7.699987 6.305959 31 C 8.913910 9.291634 10.732735 9.006058 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235992 3.112286 35 H 2.163327 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745174 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154346 5.089975 3.427464 5.639892 6.465346 41 H 5.621764 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923201 6.399905 5.613216 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035333 7.285576 6.982859 45 H 6.358060 6.877020 8.610099 6.906336 4.863031 46 H 4.554667 5.167825 6.194164 4.613997 3.703124 47 H 8.300481 8.719285 10.425323 8.649501 6.876042 48 H 7.036412 7.468411 8.560270 6.974948 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749318 4.310697 6.805444 4.513110 4.996269 22 C 6.654344 7.295805 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797606 1.470274 9.262299 9.166513 25 C 4.891067 4.357390 7.234407 5.566051 5.089742 26 C 9.125711 9.157975 2.511752 10.491469 10.523047 27 C 8.103117 7.571864 2.480184 9.406865 8.945049 28 C 10.318575 10.149671 3.780782 11.677296 11.528207 29 C 9.422739 8.738920 3.760231 10.709525 10.101956 30 C 10.458639 9.968724 4.274034 11.783285 11.343953 31 C 11.803155 11.185468 5.703488 13.113487 12.551171 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601885 5.471381 5.750681 34 H 2.892993 4.130120 4.760258 4.172763 5.125796 35 H 4.573131 3.844170 4.086317 5.594150 4.999560 36 H 3.385464 2.992912 5.344236 4.165923 3.840260 37 H 4.555325 4.623508 4.298516 5.515392 5.570460 38 H 4.028242 2.921367 4.919088 5.086809 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924247 3.399966 1.084112 42 H 3.673528 4.796428 7.078576 4.364081 5.360504 43 H 7.572299 8.335508 2.219037 8.912430 9.585645 44 H 5.780116 4.911283 7.940747 6.351338 5.550899 45 H 9.253188 9.552983 2.745352 10.620591 10.891499 46 H 7.335041 6.607428 2.664309 8.594654 7.969986 47 H 11.252826 11.181904 4.657736 12.619990 12.558918 48 H 9.759417 8.818154 4.628111 10.992004 10.148712 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063315 8.846823 0.000000 24 C 7.786013 2.540563 9.801303 0.000000 25 C 2.087618 7.659421 5.630179 7.912484 0.000000 26 C 8.847619 3.033576 11.104909 1.402816 9.047176 27 C 7.918442 3.774905 9.755223 1.402566 7.686481 28 C 9.873883 4.416549 12.207277 2.425100 9.858118 29 C 9.047751 4.958019 10.988542 2.425083 8.621168 30 C 9.970236 5.223012 12.161124 2.803999 9.669413 31 C 11.190913 6.628980 13.430965 4.233473 10.738269 32 H 4.946819 4.215609 4.831421 5.688060 6.037825 33 H 3.207409 3.818871 6.134439 4.615525 3.868703 34 H 2.649754 4.587631 5.116980 6.016638 4.136121 35 H 6.394348 4.860308 5.746447 4.886341 6.514144 36 H 6.149230 5.780916 4.332972 6.391116 6.576133 37 H 7.005728 4.634504 5.942483 5.357877 7.589637 38 H 3.681413 5.662938 5.141184 5.599649 3.149106 39 H 4.699355 7.278291 3.375277 7.419474 4.306507 40 H 5.019332 8.504635 2.161953 9.976476 6.308735 41 H 5.786038 9.433601 2.144037 9.841824 5.563824 42 H 1.081225 6.933369 5.151054 8.175992 3.147224 43 H 7.604790 1.080540 9.817460 2.949981 8.465622 44 H 3.132855 8.480299 6.223483 8.477131 1.081300 45 H 9.022540 2.738776 11.351466 2.164044 9.449625 46 H 7.295138 4.034304 8.845748 2.145321 6.955630 47 H 10.738635 5.079315 13.199935 3.408909 10.783015 48 H 9.356986 5.899337 11.139330 3.408914 8.699846 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810711 6.135813 8.077100 7.514725 8.391472 33 H 5.711239 4.899736 6.804188 6.136593 6.993258 34 H 7.054650 6.459487 8.268204 7.765146 8.588247 35 H 6.218223 4.678497 7.157652 5.863365 7.011510 36 H 7.681728 6.358342 8.739057 7.596719 8.708126 37 H 6.509751 5.556605 7.608119 6.806784 7.743843 38 H 6.931564 5.233680 7.778659 6.306023 7.511934 39 H 8.809200 7.014398 9.693006 8.088988 9.378339 40 H 11.146726 10.229908 12.381618 11.560004 12.577643 41 H 11.223116 9.490940 12.155840 10.570242 11.864576 42 H 9.169150 8.471493 10.276745 9.657541 10.504952 43 H 2.928296 4.320990 4.264206 5.322742 5.305432 44 H 9.610197 8.099986 10.308269 8.911070 9.992318 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308627 3.266093 0.000000 34 H 9.947888 2.613179 1.780647 0.000000 35 H 8.253536 3.059570 4.236408 4.734749 0.000000 36 H 9.986895 2.501909 4.709841 4.536120 1.776806 37 H 9.053697 2.480242 4.848699 4.879249 1.774771 38 H 8.676353 4.034271 2.581471 3.457316 3.469740 39 H 10.526381 4.294649 4.527794 4.586462 3.524157 40 H 13.934618 4.494937 6.149072 4.652555 6.469012 41 H 13.009056 5.783252 6.605272 6.127336 5.557049 42 H 11.772424 4.907614 3.594990 2.551402 6.828957 43 H 6.640985 5.149686 4.662029 5.370420 5.916745 44 H 10.962711 6.969927 4.761705 5.188189 7.111028 45 H 4.582913 6.844986 5.921243 7.079234 6.683515 46 H 4.601503 5.562984 4.407012 5.949211 3.821458 47 H 2.673087 8.957344 7.696097 9.110808 8.177088 48 H 2.675442 8.042478 6.624612 8.287334 6.081248 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128243 4.679204 2.436521 0.000000 40 H 4.977237 6.168502 6.063164 4.950504 0.000000 41 H 4.501196 6.270264 4.793162 2.503316 4.298256 42 H 6.415365 7.181845 4.510657 5.360609 4.650396 43 H 6.817139 5.595817 6.657953 8.339777 9.342868 44 H 7.260025 8.336293 3.674932 4.696782 7.128558 45 H 7.993386 6.720355 7.462425 9.316086 11.186731 46 H 5.525618 4.944575 4.318938 5.993790 9.470385 47 H 9.725527 8.521648 8.810705 10.751656 13.286371 48 H 7.841964 7.221279 6.389079 8.062060 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478927 7.598376 0.000000 44 H 5.837699 4.163681 9.288346 0.000000 45 H 11.662566 9.220963 2.269545 10.095505 0.000000 46 H 8.469987 7.912930 4.787385 7.344838 4.295206 47 H 13.207955 11.094195 4.716704 11.239951 2.456075 48 H 10.513073 10.057277 6.343992 8.869031 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740789 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380656389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000050 -0.000000531 -0.000000561 2 9 0.000000141 -0.000000819 -0.000000282 3 9 -0.000000024 0.000000158 -0.000000188 4 8 0.000000041 0.000000424 0.000000143 5 7 -0.000000257 -0.000000359 0.000000701 6 7 -0.000000023 0.000000248 -0.000000296 7 7 0.000000155 0.000000375 0.000001451 8 7 0.000000183 -0.000000128 0.000001842 9 7 -0.000000149 0.000001028 0.000000170 10 6 0.000000030 -0.000000038 0.000000049 11 6 0.000000123 -0.000000168 -0.000000529 12 6 0.000000032 -0.000000525 0.000000388 13 6 -0.000000015 -0.000000023 0.000000013 14 6 0.000000038 0.000000326 -0.000000880 15 6 0.000000113 -0.000000590 -0.000000563 16 6 0.000000084 -0.000000387 -0.000000115 17 6 -0.000000090 0.000000490 -0.000000045 18 6 0.000000146 -0.000000208 -0.000000382 19 6 -0.000000057 -0.000000344 -0.000000332 20 6 -0.000000078 0.000000526 -0.000000000 21 6 -0.000000188 -0.000000876 0.000001045 22 6 0.000000127 -0.000001021 -0.000000595 23 6 0.000000121 0.000000118 -0.000000025 24 6 -0.000000011 0.000000042 -0.000000343 25 6 -0.000000583 -0.000000477 0.000000997 26 6 0.000000074 -0.000000200 -0.000000355 27 6 0.000000011 0.000000504 -0.000000099 28 6 0.000000018 0.000000069 -0.000000278 29 6 -0.000000068 0.000000756 0.000000025 30 6 -0.000000080 0.000000534 -0.000000038 31 6 -0.000000013 0.000000827 0.000000043 32 1 0.000000101 -0.000000448 -0.000000645 33 1 -0.000000043 -0.000000461 0.000000426 34 1 0.000000016 -0.000000817 0.000000244 35 1 0.000000067 0.000000613 -0.000000764 36 1 0.000000089 0.000000400 -0.000000918 37 1 0.000000164 0.000000196 -0.000001248 38 1 -0.000000078 0.000000455 0.000000489 39 1 -0.000000093 0.000000774 0.000000130 40 1 0.000000127 -0.000000659 -0.000000301 41 1 -0.000000062 0.000000884 0.000000063 42 1 -0.000000078 -0.000001011 0.000000992 43 1 0.000000176 -0.000001067 -0.000000559 44 1 -0.000000274 0.000000329 0.000001780 45 1 0.000000124 -0.000000614 -0.000000448 46 1 -0.000000031 0.000000679 -0.000000090 47 1 0.000000055 -0.000000129 -0.000000247 48 1 -0.000000112 0.000001145 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001842 RMS 0.000000506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000057 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 4.96D-11 DEPred=-1.48D-11 R=-3.34D+00 Trust test=-3.34D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-8.38493826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.142618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735705 2.573465 2 9 0 -3.567712 -1.080800 1.756223 3 9 0 -7.015166 -1.102658 -1.407328 4 8 0 -0.869541 0.254834 -1.276631 5 7 0 -2.101414 2.039943 0.701051 6 7 0 1.542116 -1.029965 0.243579 7 7 0 -1.792106 2.733224 -0.416296 8 7 0 -3.458186 3.759794 0.705531 9 7 0 8.625536 0.996971 -1.659492 10 6 0 -1.554068 -0.222829 -0.148142 11 6 0 -0.890934 -1.577607 0.259577 12 6 0 -1.412765 0.801643 1.002529 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803684 -2.531195 -0.935092 15 6 0 0.471256 -1.400486 0.875066 16 6 0 -3.968249 -0.876544 0.479097 17 6 0 -3.517116 -0.278016 -1.770391 18 6 0 2.642940 -0.980766 1.068930 19 6 0 -5.306170 -1.098202 0.197462 20 6 0 -4.851313 -0.488165 -2.104646 21 6 0 -3.097134 2.664161 1.351995 22 6 0 2.394492 -1.330950 2.373641 23 6 0 -5.726275 -0.895032 -1.109082 24 6 0 3.935803 -0.567073 0.504066 25 6 0 -2.635851 3.752547 -0.368698 26 6 0 5.120710 -0.612727 1.253603 27 6 0 3.993192 -0.111753 -0.821295 28 6 0 6.326437 -0.211345 0.702653 29 6 0 5.194616 0.291305 -1.382625 30 6 0 6.371501 0.245303 -0.622804 31 6 0 7.614126 0.659710 -1.195121 32 1 0 -1.539168 -2.019389 1.023188 33 1 0 -0.350884 1.020551 1.141928 34 1 0 -1.825746 0.413263 1.933563 35 1 0 -0.142108 -2.116929 -1.697047 36 1 0 -1.792071 -2.691359 -1.373486 37 1 0 -0.407291 -3.498348 -0.614840 38 1 0 -1.043316 1.214370 -1.337379 39 1 0 -2.808361 0.031739 -2.530127 40 1 0 -5.993342 -1.417633 0.971688 41 1 0 -5.213283 -0.341969 -3.116033 42 1 0 -3.514934 2.294122 2.278041 43 1 0 3.077212 -1.367803 3.210362 44 1 0 -2.648512 4.514067 -1.136251 45 1 0 5.108014 -0.972581 2.277359 46 1 0 3.076934 -0.078958 -1.400268 47 1 0 7.237939 -0.251508 1.289543 48 1 0 5.229505 0.643836 -2.408103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434416 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623870 4.273435 6.295123 0.000000 5 N 5.083528 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329261 8.715381 3.126954 4.786327 7 N 5.943732 4.734912 6.555646 2.780956 1.350842 8 N 7.164150 4.954523 6.384334 4.786940 2.190602 9 N 9.356668 12.831974 15.783017 9.531729 11.033015 10 C 3.868395 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680463 2.958960 6.389106 2.405964 1.448624 13 C 5.015973 2.373148 4.138110 2.419065 2.917140 14 C 3.915308 4.121489 6.391106 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027808 4.299472 16 C 5.225326 1.353957 3.590743 3.736923 3.469904 17 C 6.255216 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249367 9.971245 4.400669 5.636391 19 C 6.528648 2.335011 2.344363 4.866964 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671746 21 C 5.965241 3.795995 6.095390 4.204367 1.343442 22 C 1.713746 5.999305 10.143447 5.147146 5.862904 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624602 11.129421 5.190159 6.579006 25 C 7.083935 5.361427 6.620436 4.022212 2.088780 26 C 4.709849 8.715526 12.433828 6.560324 7.713691 27 C 4.973597 8.046734 11.068391 4.897744 6.640147 28 C 6.084225 9.988000 13.536796 7.477767 8.723358 29 C 6.292200 9.408158 12.289123 6.065194 7.786623 30 C 6.770532 10.305642 13.477215 7.270507 8.761484 31 C 8.196128 11.695012 14.736592 8.493714 9.994609 32 H 2.772039 2.352293 6.060888 3.302977 4.110726 33 H 3.292268 3.891146 7.444420 2.589355 2.073134 34 H 3.408382 2.301763 6.355285 3.353323 2.059409 35 H 4.377550 4.973269 6.953533 2.516181 5.183564 36 H 4.786384 3.942319 5.459472 3.088769 5.175385 37 H 3.819866 4.631927 7.073287 3.839013 5.939216 38 H 5.213671 4.605514 6.405975 0.977035 2.440562 39 H 6.462997 4.493011 4.499415 2.319493 3.869518 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470592 42 H 5.868730 3.415432 6.113239 4.877755 2.132966 43 H 2.449011 6.808224 11.101778 6.192166 6.687865 44 H 8.019490 6.365051 7.119603 4.617955 3.129902 45 H 4.442810 8.692038 12.671438 7.061768 7.970941 46 H 4.898033 7.424180 10.143890 3.962496 5.976669 47 H 6.786613 10.847471 14.530953 8.518972 9.634344 48 H 7.114954 9.884686 12.409020 6.215297 8.084450 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939612 2.255696 0.000000 9 N 7.609533 10.634256 12.619147 0.000000 10 C 3.223549 2.977720 4.496188 10.363225 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558387 2.426513 3.608685 10.387107 1.547111 13 C 4.667685 3.429264 4.403602 11.811609 1.535048 14 C 3.024192 5.381472 7.022433 10.093707 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517530 4.309031 4.669804 12.910735 2.578574 17 C 5.497029 3.725157 4.736831 12.209910 2.547213 18 C 1.376749 5.972374 7.734902 6.866381 4.435156 19 C 6.848782 5.234994 5.222385 14.210225 3.868332 20 C 6.832543 4.752538 5.280441 13.565739 3.843193 21 C 6.033059 2.198800 1.322379 12.217593 3.600858 22 C 2.313937 6.467524 7.934236 7.778901 4.814401 23 C 7.394417 5.396469 5.486753 14.486446 4.333887 24 C 2.451910 6.674426 8.569331 5.396371 5.539184 25 C 6.379868 1.324081 1.352869 11.665256 4.125835 26 C 3.741733 7.859451 9.644520 4.833329 6.831513 27 C 2.825747 6.459690 8.534817 4.836368 5.589058 28 C 4.875512 8.708231 10.559773 3.510786 7.926307 29 C 4.210826 7.463983 9.553104 3.513664 6.879900 30 C 5.069505 8.536795 10.523253 2.592375 7.953558 31 C 6.464841 9.663500 11.654144 1.162900 9.269888 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931740 2.727349 4.165239 9.403438 2.158223 34 H 4.035028 3.302301 3.920739 11.067072 2.193609 35 H 2.790005 5.280795 7.162725 9.304266 2.824952 36 H 4.061026 5.508385 6.979658 11.054959 2.766180 37 H 3.260365 6.386675 7.983230 10.143528 3.501704 38 H 3.771064 1.927693 4.060082 9.676658 1.934087 39 H 5.267572 3.577580 4.978971 11.507550 2.704054 40 H 7.580472 6.066835 5.770928 15.048755 4.731673 41 H 7.575998 5.333840 5.874452 13.979528 4.713006 42 H 6.384540 3.228064 2.150396 12.828788 4.008292 43 H 3.357448 7.326755 8.676281 7.751873 5.834319 44 H 7.085308 2.103133 2.148642 11.821502 4.961083 45 H 4.105507 8.282538 9.911902 5.634794 7.129413 46 H 2.441785 5.708250 7.866270 5.657898 4.799448 47 H 5.843153 9.662310 11.438475 3.490120 8.908825 48 H 4.840441 7.591829 9.740631 3.495447 7.202458 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441621 4.406377 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904416 2.535390 3.620228 6.122288 5.429754 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543376 7.039905 5.328386 3.582639 25 C 5.643582 3.476210 4.234972 6.569860 6.144495 26 C 6.169193 6.689527 8.337949 6.600708 4.730885 27 C 5.212649 5.777975 7.045877 5.373702 4.116128 28 C 7.358902 7.810974 9.438498 7.674800 5.977201 29 C 6.574465 7.043215 8.314339 6.644276 5.501769 30 C 7.539533 7.971575 9.434573 7.699983 6.305959 31 C 8.913910 9.291639 10.732738 9.006055 7.716908 32 H 1.094751 2.823938 2.626620 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745172 39 H 3.748196 3.875577 2.128540 3.623741 4.939888 40 H 5.154343 5.089973 3.427464 5.639892 6.465343 41 H 5.621765 5.719646 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923201 6.399906 5.613215 43 H 4.949479 5.453524 7.193321 5.796519 3.499384 44 H 6.491988 4.459096 5.035332 7.285573 6.982856 45 H 6.358057 6.877036 8.610104 6.906324 4.863030 46 H 4.554670 5.167812 6.194161 4.614007 3.703126 47 H 8.300480 8.719300 10.425328 8.649491 6.876041 48 H 7.036413 7.468404 8.560269 6.974953 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819230 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749318 4.310695 6.805444 4.513111 4.996266 22 C 6.654341 7.295806 1.373546 8.005631 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797609 1.470274 9.262299 9.166516 25 C 4.891066 4.357385 7.234408 5.566050 5.089737 26 C 9.125713 9.157980 2.511752 10.491470 10.523050 27 C 8.103115 7.571866 2.480184 9.406864 8.945052 28 C 10.318577 10.149676 3.780782 11.677298 11.528211 29 C 9.422738 8.738922 3.760231 10.709525 10.101959 30 C 10.458640 9.968729 4.274034 11.783286 11.343958 31 C 11.803156 11.185473 5.703488 13.113489 12.551176 32 H 2.739081 3.840409 4.309393 3.964936 4.806069 33 H 4.138073 4.493651 3.601886 5.471380 5.750681 34 H 2.892990 4.130118 4.760259 4.172760 5.125794 35 H 4.573130 3.844172 4.086317 5.594150 4.999562 36 H 3.385464 2.992915 5.344235 4.165924 3.840263 37 H 4.555325 4.623511 4.298513 5.515393 5.570463 38 H 4.028243 2.921370 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673529 4.796426 7.078578 4.364081 5.360502 43 H 7.572296 8.335508 2.219036 8.912427 9.585645 44 H 5.780116 4.911279 7.940748 6.351338 5.550896 45 H 9.253190 9.552988 2.745352 10.620593 10.891503 46 H 7.335037 6.607428 2.664310 8.594652 7.969987 47 H 11.252829 11.181910 4.657736 12.619993 12.558923 48 H 9.759415 8.818156 4.628111 10.992003 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063313 8.846821 0.000000 24 C 7.786017 2.540563 9.801304 0.000000 25 C 2.087619 7.659421 5.630176 7.912488 0.000000 26 C 8.847634 3.033577 11.104911 1.402817 9.047194 27 C 7.918435 3.774904 9.755224 1.402566 7.686473 28 C 9.873899 4.416549 12.207280 2.425100 9.858136 29 C 9.047746 4.958018 10.988544 2.425083 8.621164 30 C 9.970243 5.223012 12.161127 2.803999 9.669422 31 C 11.190921 6.628980 13.430969 4.233473 10.738279 32 H 4.946819 4.215609 4.831420 5.688060 6.037823 33 H 3.207409 3.818870 6.134438 4.615529 3.868704 34 H 2.649754 4.587631 5.116977 6.016641 4.136121 35 H 6.394346 4.860309 5.746448 4.886339 6.514139 36 H 6.149230 5.780915 4.332974 6.391114 6.576130 37 H 7.005728 4.634503 5.942485 5.357872 7.589634 38 H 3.681413 5.662937 5.141187 5.599650 3.149104 39 H 4.699352 7.278293 3.375277 7.419478 4.306501 40 H 5.019333 8.504631 2.161953 9.976474 6.308736 41 H 5.786034 9.433602 2.144037 9.841827 5.563818 42 H 1.081225 6.933369 5.151052 8.175996 3.147224 43 H 7.604789 1.080540 9.817459 2.949981 8.465622 44 H 3.132855 8.480299 6.223481 8.477135 1.081300 45 H 9.022563 2.738777 11.351468 2.164044 9.449651 46 H 7.295120 4.034303 8.845748 2.145321 6.955608 47 H 10.738658 5.079315 13.199939 3.408909 10.783041 48 H 9.356975 5.899336 11.139331 3.408914 8.699833 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721030 2.453248 2.454568 1.429475 32 H 6.810709 6.135814 8.077098 7.514725 8.391472 33 H 5.711253 4.899730 6.804201 6.136590 6.993264 34 H 7.054662 6.459484 8.268215 7.765145 8.588253 35 H 6.218215 4.678501 7.157645 5.863367 7.011507 36 H 7.681721 6.358345 8.739050 7.596721 8.708123 37 H 6.509737 5.556609 7.608105 6.806785 7.743836 38 H 6.931571 5.233675 7.778666 6.306020 7.511938 39 H 8.809206 7.014401 9.693013 8.088992 9.378345 40 H 11.146726 10.229906 12.381618 11.560003 12.577642 41 H 11.223121 9.490944 12.155845 10.570247 11.864582 42 H 9.169165 8.471486 10.276760 9.657537 10.504959 43 H 2.928297 4.320989 4.264207 5.322741 5.305432 44 H 9.610215 8.099978 10.308288 8.911065 9.992327 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308633 3.266092 0.000000 34 H 9.947894 2.613179 1.780647 0.000000 35 H 8.253533 3.059570 4.236407 4.734748 0.000000 36 H 9.986892 2.501909 4.709841 4.536120 1.776806 37 H 9.053690 2.480242 4.848697 4.879249 1.774771 38 H 8.676357 4.034271 2.581471 3.457317 3.469738 39 H 10.526387 4.294650 4.527796 4.586461 3.524160 40 H 13.934619 4.494933 6.149069 4.652551 6.469011 41 H 13.009062 5.783252 6.605272 6.127333 5.557052 42 H 11.772431 4.907615 3.594989 2.551402 6.828957 43 H 6.640985 5.149686 4.662027 5.370420 5.916745 44 H 10.962722 6.969926 4.761707 5.188189 7.111024 45 H 4.582913 6.844983 5.921263 7.079251 6.683503 46 H 4.601502 5.562986 4.406997 5.949201 3.821470 47 H 2.673087 8.957342 7.696114 9.110822 8.177078 48 H 2.675442 8.042479 6.624605 8.287329 6.081254 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128247 4.679207 2.436524 0.000000 40 H 4.977238 6.168502 6.063167 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415366 7.181847 4.510657 5.360607 4.650397 43 H 6.817139 5.595816 6.657952 8.339779 9.342864 44 H 7.260023 8.336290 3.674930 4.696776 7.128560 45 H 7.993375 6.720335 7.462436 9.316093 11.186731 46 H 5.525628 4.944588 4.318925 5.993792 9.470382 47 H 9.725517 8.521631 8.810716 10.751664 13.286372 48 H 7.841970 7.221285 6.389072 8.062063 11.900628 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478928 7.598376 0.000000 44 H 5.837694 4.163681 9.288346 0.000000 45 H 11.662570 9.220986 2.269549 10.095531 0.000000 46 H 8.469990 7.912913 4.787383 7.344816 4.295206 47 H 13.207961 11.094217 4.716705 11.239978 2.456076 48 H 10.513078 10.057267 6.343990 8.869017 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383037221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2319 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2729 1502. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000262 -0.000001303 -0.000000678 2 9 0.000000059 -0.000000836 -0.000000256 3 9 0.000000022 0.000000165 -0.000000160 4 8 -0.000000142 0.000000412 0.000000171 5 7 0.000000054 -0.000000342 0.000000992 6 7 0.000000155 -0.000000270 -0.000000442 7 7 -0.000000474 -0.000000251 0.000000731 8 7 -0.000000523 -0.000000770 0.000001207 9 7 -0.000000094 0.000001039 0.000000156 10 6 -0.000000017 -0.000000016 -0.000000032 11 6 0.000000052 -0.000000111 -0.000000527 12 6 -0.000000034 -0.000000386 0.000000365 13 6 0.000000022 0.000000045 -0.000000091 14 6 0.000000135 0.000000291 -0.000000860 15 6 0.000000047 -0.000000018 -0.000000433 16 6 0.000000045 -0.000000377 -0.000000198 17 6 -0.000000009 0.000000458 0.000000084 18 6 0.000000047 -0.000000312 -0.000000421 19 6 0.000000133 -0.000000340 -0.000000145 20 6 -0.000000000 0.000000532 -0.000000012 21 6 -0.000000016 -0.000000439 0.000001180 22 6 0.000000124 -0.000000491 -0.000000496 23 6 -0.000000068 0.000000113 -0.000000183 24 6 0.000000059 -0.000000032 -0.000000241 25 6 0.000000211 0.000000455 0.000001981 26 6 -0.000000012 -0.000000216 -0.000000342 27 6 -0.000000060 0.000000470 -0.000000083 28 6 0.000000012 0.000000004 -0.000000078 29 6 -0.000000167 0.000000769 -0.000000083 30 6 -0.000000069 0.000000531 -0.000000041 31 6 0.000000091 0.000000883 -0.000000022 32 1 0.000000151 -0.000000475 -0.000000675 33 1 -0.000000023 -0.000000422 0.000000412 34 1 0.000000040 -0.000000793 0.000000230 35 1 0.000000045 0.000000615 -0.000000724 36 1 0.000000086 0.000000420 -0.000000895 37 1 0.000000151 0.000000192 -0.000001235 38 1 -0.000000128 0.000000430 0.000000534 39 1 -0.000000065 0.000000799 0.000000127 40 1 0.000000072 -0.000000665 -0.000000320 41 1 -0.000000088 0.000000880 0.000000053 42 1 -0.000000029 -0.000001029 0.000000972 43 1 0.000000138 -0.000001005 -0.000000552 44 1 -0.000000260 0.000000244 0.000001768 45 1 0.000000109 -0.000000556 -0.000000479 46 1 -0.000000032 0.000000651 -0.000000084 47 1 0.000000070 -0.000000093 -0.000000266 48 1 -0.000000082 0.000001148 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001981 RMS 0.000000506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000059 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= 3.32D-11 DEPred=-1.14D-11 R=-2.91D+00 Trust test=-2.91D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-9.05740032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 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0.01445 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.495174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735728 2.573458 2 9 0 -3.567715 -1.080798 1.756223 3 9 0 -7.015167 -1.102648 -1.407331 4 8 0 -0.869542 0.254834 -1.276631 5 7 0 -2.101410 2.039941 0.701057 6 7 0 1.542116 -1.029972 0.243575 7 7 0 -1.792105 2.733223 -0.416290 8 7 0 -3.458181 3.759793 0.705541 9 7 0 8.625533 0.996981 -1.659491 10 6 0 -1.554068 -0.222830 -0.148142 11 6 0 -0.890936 -1.577611 0.259574 12 6 0 -1.412761 0.801641 1.002530 13 6 0 -3.035296 -0.462273 -0.472182 14 6 0 -0.803688 -2.531196 -0.935097 15 6 0 0.471256 -1.400494 0.875062 16 6 0 -3.968251 -0.876541 0.479097 17 6 0 -3.517115 -0.278012 -1.770391 18 6 0 2.642940 -0.980772 1.068927 19 6 0 -5.306172 -1.098196 0.197460 20 6 0 -4.851312 -0.488159 -2.104647 21 6 0 -3.097128 2.664159 1.352004 22 6 0 2.394492 -1.330962 2.373637 23 6 0 -5.726276 -0.895025 -1.109084 24 6 0 3.935802 -0.567075 0.504065 25 6 0 -2.635844 3.752551 -0.368686 26 6 0 5.120702 -0.612693 1.253614 27 6 0 3.993196 -0.111786 -0.821307 28 6 0 6.326429 -0.211309 0.702664 29 6 0 5.194620 0.291275 -1.382637 30 6 0 6.371498 0.245307 -0.622804 31 6 0 7.614123 0.659717 -1.195121 32 1 0 -1.539170 -2.019393 1.023184 33 1 0 -0.350880 1.020547 1.141928 34 1 0 -1.825742 0.413258 1.933565 35 1 0 -0.142111 -2.116930 -1.697051 36 1 0 -1.792075 -2.691356 -1.373491 37 1 0 -0.407297 -3.498351 -0.614847 38 1 0 -1.043316 1.214370 -1.337377 39 1 0 -2.808359 0.031742 -2.530126 40 1 0 -5.993345 -1.417626 0.971685 41 1 0 -5.213281 -0.341962 -3.116035 42 1 0 -3.514928 2.294118 2.278049 43 1 0 3.077213 -1.367820 3.210357 44 1 0 -2.648506 4.514072 -1.136238 45 1 0 5.108003 -0.972518 2.277380 46 1 0 3.076943 -0.079017 -1.400289 47 1 0 7.237927 -0.251443 1.289564 48 1 0 5.229513 0.643781 -2.408123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623875 4.273436 6.295121 0.000000 5 N 5.083538 3.605889 6.202111 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126955 4.786327 7 N 5.943742 4.734909 6.555643 2.780956 1.350842 8 N 7.164161 4.954518 6.384333 4.786940 2.190603 9 N 9.356668 12.831974 15.783014 9.531727 11.033008 10 C 3.868400 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680472 2.958961 6.389108 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915304 4.121493 6.391105 2.807659 5.025572 15 C 1.752094 4.146316 7.832276 3.027810 4.299474 16 C 5.225331 1.353957 3.590743 3.736922 3.469903 17 C 6.255218 3.617185 3.612230 2.745426 3.672218 18 C 2.539673 6.249369 9.971245 4.400670 5.636390 19 C 6.528652 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134264 4.671748 21 C 5.965251 3.795991 6.095391 4.204368 1.343442 22 C 1.713746 5.999308 10.143448 5.147147 5.862904 23 C 7.489791 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624603 11.129420 5.190158 6.579001 25 C 7.083945 5.361425 6.620438 4.022214 2.088780 26 C 4.709848 8.715522 12.433825 6.560318 7.713669 27 C 4.973598 8.046740 11.068392 4.897750 6.640161 28 C 6.084224 9.987997 13.536793 7.477761 8.723336 29 C 6.292201 9.408163 12.289122 6.065198 7.786633 30 C 6.770533 10.305643 13.477213 7.270505 8.761477 31 C 8.196129 11.695013 14.736590 8.493712 9.994603 32 H 2.772038 2.352297 6.060888 3.302977 4.110726 33 H 3.292280 3.891148 7.444420 2.589354 2.073134 34 H 3.408390 2.301766 6.355289 3.353323 2.059409 35 H 4.377546 4.973272 6.953532 2.516183 5.183565 36 H 4.786381 3.942322 5.459471 3.088768 5.175385 37 H 3.819859 4.631930 7.073285 3.839014 5.939217 38 H 5.213678 4.605513 6.405971 0.977034 2.440562 39 H 6.462998 4.493011 4.499416 2.319490 3.869520 40 H 6.929778 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470594 42 H 5.868739 3.415428 6.113241 4.877755 2.132966 43 H 2.449010 6.808227 11.101779 6.192168 6.687866 44 H 8.019500 6.365048 7.119604 4.617957 3.129902 45 H 4.442809 8.692031 12.671435 7.061758 7.970906 46 H 4.898034 7.424190 10.143892 3.962510 5.976702 47 H 6.786612 10.847465 14.530949 8.518963 9.634313 48 H 7.114955 9.884693 12.409020 6.215306 8.084472 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609534 10.634250 12.619139 0.000000 10 C 3.223550 2.977720 4.496188 10.363223 0.000000 11 C 2.493974 4.455579 5.939487 10.043631 1.562500 12 C 3.558386 2.426513 3.608685 10.387101 1.547112 13 C 4.667686 3.429262 4.403601 11.811607 1.535048 14 C 3.024193 5.381472 7.022434 10.093711 2.551651 15 C 1.297229 4.886513 6.488279 8.869278 2.556516 16 C 5.517531 4.309029 4.669801 12.910734 2.578575 17 C 5.497028 3.725156 4.736833 12.209906 2.547212 18 C 1.376750 5.972374 7.734901 6.866382 4.435156 19 C 6.848783 5.234991 5.222382 14.210223 3.868332 20 C 6.832542 4.752536 5.280442 13.565735 3.843193 21 C 6.033059 2.198800 1.322379 12.217585 3.600858 22 C 2.313936 6.467526 7.934237 7.778902 4.814401 23 C 7.394418 5.396466 5.486751 14.486444 4.333887 24 C 2.451910 6.674424 8.569327 5.396371 5.539183 25 C 6.379870 1.324081 1.352869 11.665246 4.125837 26 C 3.741735 7.859430 9.644494 4.833329 6.831506 27 C 2.825745 6.459708 8.534836 4.836369 5.589062 28 C 4.875513 8.708210 10.559747 3.510786 7.926300 29 C 4.210824 7.463997 9.553118 3.513664 6.879903 30 C 5.069505 8.536790 10.523246 2.592375 7.953556 31 C 6.464841 9.663494 11.654137 1.162900 9.269885 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931740 2.727349 4.165240 9.403431 2.158223 34 H 4.035027 3.302301 3.920739 11.067065 2.193609 35 H 2.790005 5.280797 7.162726 9.304269 2.824953 36 H 4.061026 5.508384 6.979657 11.054963 2.766180 37 H 3.260367 6.386676 7.983230 10.143535 3.501704 38 H 3.771066 1.927693 4.060082 9.676656 1.934086 39 H 5.267570 3.577580 4.978973 11.507545 2.704053 40 H 7.580474 6.066832 5.770923 15.048755 4.731674 41 H 7.575997 5.333839 5.874454 13.979524 4.713006 42 H 6.384539 3.228064 2.150396 12.828779 4.008291 43 H 3.357448 7.326758 8.676283 7.751875 5.834319 44 H 7.085310 2.103133 2.148642 11.821493 4.961085 45 H 4.105510 8.282504 9.911860 5.634794 7.129402 46 H 2.441781 5.708290 7.866310 5.657899 4.799459 47 H 5.843155 9.662280 11.438437 3.490120 8.908815 48 H 4.840439 7.591856 9.740661 3.495448 7.202464 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078118 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430589 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858862 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574178 6.191600 4.755696 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543372 7.039904 5.328389 3.582639 25 C 5.643584 3.476210 4.234974 6.569863 6.144497 26 C 6.169195 6.689509 8.337944 6.600721 4.730886 27 C 5.212647 5.777985 7.045880 5.373695 4.116127 28 C 7.358904 7.810958 9.438493 7.674811 5.977202 29 C 6.574464 7.043222 8.314341 6.644271 5.501768 30 C 7.539533 7.971569 9.434571 7.699987 6.305959 31 C 8.913910 9.291634 10.732736 9.006058 7.716909 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745174 39 H 3.748193 3.875577 2.128540 3.623738 4.939887 40 H 5.154346 5.089975 3.427464 5.639893 6.465346 41 H 5.621764 5.719647 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923201 6.399905 5.613215 43 H 4.949479 5.453524 7.193321 5.796519 3.499383 44 H 6.491990 4.459096 5.035333 7.285576 6.982859 45 H 6.358061 6.877009 8.610096 6.906344 4.863032 46 H 4.554666 5.167837 6.194168 4.613987 3.703123 47 H 8.300482 8.719276 10.425320 8.649507 6.876043 48 H 7.036411 7.468419 8.560274 6.974941 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749317 4.310697 6.805442 4.513110 4.996269 22 C 6.654343 7.295805 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797607 1.470274 9.262299 9.166514 25 C 4.891066 4.357390 7.234407 5.566050 5.089742 26 C 9.125709 9.157975 2.511752 10.491467 10.523046 27 C 8.103119 7.571866 2.480184 9.406867 8.945052 28 C 10.318573 10.149670 3.780783 11.677295 11.528207 29 C 9.422741 8.738922 3.760231 10.709527 10.101958 30 C 10.458639 9.968725 4.274034 11.783285 11.343954 31 C 11.803155 11.185469 5.703488 13.113488 12.551172 32 H 2.739083 3.840408 4.309393 3.964937 4.806068 33 H 4.138074 4.493651 3.601884 5.471381 5.750681 34 H 2.892993 4.130120 4.760256 4.172763 5.125797 35 H 4.573132 3.844171 4.086318 5.594151 4.999561 36 H 3.385465 2.992912 5.344236 4.165924 3.840260 37 H 4.555325 4.623508 4.298516 5.515393 5.570460 38 H 4.028242 2.921367 4.919089 5.086809 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673528 4.796428 7.078574 4.364081 5.360505 43 H 7.572298 8.335508 2.219037 8.912429 9.585645 44 H 5.780116 4.911283 7.940747 6.351338 5.550899 45 H 9.253184 9.552981 2.745353 10.620589 10.891498 46 H 7.335045 6.607433 2.664309 8.594657 7.969990 47 H 11.252823 11.181903 4.657736 12.619988 12.558917 48 H 9.759420 8.818157 4.628111 10.992007 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786012 2.540563 9.801303 0.000000 25 C 2.087619 7.659421 5.630179 7.912483 0.000000 26 C 8.847609 3.033576 11.104908 1.402816 9.047167 27 C 7.918450 3.774906 9.755225 1.402566 7.686491 28 C 9.873875 4.416549 12.207276 2.425100 9.858110 29 C 9.047758 4.958019 10.988544 2.425083 8.621177 30 C 9.970236 5.223012 12.161125 2.803999 9.669414 31 C 11.190913 6.628980 13.430967 4.233473 10.738270 32 H 4.946819 4.215609 4.831421 5.688060 6.037825 33 H 3.207409 3.818871 6.134439 4.615523 3.868703 34 H 2.649754 4.587629 5.116980 6.016636 4.136121 35 H 6.394347 4.860309 5.746447 4.886341 6.514143 36 H 6.149230 5.780916 4.332972 6.391116 6.576132 37 H 7.005728 4.634505 5.942483 5.357878 7.589637 38 H 3.681413 5.662938 5.141184 5.599649 3.149106 39 H 4.699355 7.278291 3.375277 7.419475 4.306507 40 H 5.019331 8.504634 2.161953 9.976476 6.308735 41 H 5.786038 9.433601 2.144037 9.841825 5.563824 42 H 1.081225 6.933368 5.151054 8.175990 3.147224 43 H 7.604789 1.080540 9.817460 2.949981 8.465623 44 H 3.132855 8.480299 6.223482 8.477131 1.081300 45 H 9.022523 2.738775 11.351464 2.164044 9.449609 46 H 7.295155 4.034305 8.845752 2.145320 6.955649 47 H 10.738622 5.079314 13.199934 3.408909 10.783002 48 H 9.357000 5.899337 11.139333 3.408915 8.699862 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135812 8.077100 7.514724 8.391472 33 H 5.711231 4.899742 6.804182 6.136598 6.993258 34 H 7.054643 6.459492 8.268198 7.765150 8.588246 35 H 6.218227 4.678493 7.157656 5.863360 7.011510 36 H 7.681732 6.358338 8.739060 7.596715 8.708126 37 H 6.509757 5.556599 7.608124 6.806778 7.743843 38 H 6.931560 5.233687 7.778655 6.306029 7.511935 39 H 8.809200 7.014401 9.693006 8.088990 9.378341 40 H 11.146724 10.229910 12.381616 11.560006 12.577643 41 H 11.223116 9.490942 12.155840 10.570244 11.864578 42 H 9.169140 8.471500 10.276736 9.657547 10.504951 43 H 2.928295 4.320991 4.264206 5.322744 5.305433 44 H 9.610188 8.099997 10.308261 8.911080 9.992319 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308627 3.266093 0.000000 34 H 9.947887 2.613180 1.780647 0.000000 35 H 8.253536 3.059570 4.236408 4.734748 0.000000 36 H 9.986895 2.501909 4.709841 4.536120 1.776806 37 H 9.053697 2.480242 4.848699 4.879250 1.774771 38 H 8.676355 4.034271 2.581471 3.457316 3.469740 39 H 10.526383 4.294649 4.527794 4.586462 3.524157 40 H 13.934619 4.494936 6.149071 4.652555 6.469013 41 H 13.009057 5.783252 6.605272 6.127336 5.557049 42 H 11.772423 4.907614 3.594989 2.551402 6.828957 43 H 6.640987 5.149686 4.662029 5.370419 5.916745 44 H 10.962713 6.969927 4.761705 5.188189 7.111027 45 H 4.582913 6.844988 5.921230 7.079223 6.683522 46 H 4.601503 5.562982 4.407026 5.949221 3.821447 47 H 2.673087 8.957345 7.696087 9.110799 8.177094 48 H 2.675443 8.042477 6.624621 8.287341 6.081240 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810022 0.000000 39 H 3.128243 4.679204 2.436521 0.000000 40 H 4.977239 6.168503 6.063164 4.950504 0.000000 41 H 4.501196 6.270264 4.793162 2.503316 4.298256 42 H 6.415366 7.181846 4.510657 5.360609 4.650396 43 H 6.817139 5.595816 6.657954 8.339777 9.342866 44 H 7.260024 8.336293 3.674932 4.696782 7.128557 45 H 7.993394 6.720368 7.462418 9.316085 11.186728 46 H 5.525610 4.944561 4.318951 5.993795 9.470388 47 H 9.725532 8.521657 8.810699 10.751655 13.286369 48 H 7.841958 7.221269 6.389089 8.062064 11.900632 41 42 43 44 45 41 H 0.000000 42 H 6.239348 0.000000 43 H 10.478927 7.598375 0.000000 44 H 5.837699 4.163681 9.288347 0.000000 45 H 11.662565 9.220946 2.269542 10.095488 0.000000 46 H 8.469990 7.912944 4.787386 7.344859 4.295206 47 H 13.207955 11.094182 4.716703 11.239938 2.456075 48 H 10.513077 10.057289 6.343994 8.869049 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740789 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380521151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2854 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3565 3047. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000056 -0.000000510 -0.000000565 2 9 0.000000142 -0.000000826 -0.000000252 3 9 -0.000000024 0.000000157 -0.000000186 4 8 0.000000035 0.000000434 0.000000148 5 7 -0.000000266 -0.000000378 0.000000710 6 7 -0.000000088 0.000000225 -0.000000314 7 7 0.000000171 0.000000363 0.000001459 8 7 0.000000184 -0.000000132 0.000001846 9 7 -0.000000165 0.000001022 0.000000179 10 6 0.000000005 -0.000000042 0.000000028 11 6 0.000000124 -0.000000186 -0.000000525 12 6 0.000000014 -0.000000514 0.000000359 13 6 -0.000000032 -0.000000020 0.000000001 14 6 0.000000044 0.000000314 -0.000000885 15 6 0.000000158 -0.000000584 -0.000000580 16 6 0.000000099 -0.000000366 -0.000000179 17 6 -0.000000063 0.000000487 0.000000002 18 6 0.000000096 -0.000000204 -0.000000368 19 6 -0.000000047 -0.000000349 -0.000000303 20 6 -0.000000073 0.000000529 -0.000000008 21 6 -0.000000170 -0.000000860 0.000001021 22 6 0.000000135 -0.000001047 -0.000000544 23 6 0.000000105 0.000000118 -0.000000044 24 6 0.000000033 0.000000044 -0.000000321 25 6 -0.000000612 -0.000000457 0.000001006 26 6 0.000000135 -0.000000189 -0.000000347 27 6 0.000000013 0.000000520 -0.000000151 28 6 0.000000014 0.000000091 -0.000000342 29 6 0.000000029 0.000000762 0.000000051 30 6 -0.000000050 0.000000540 -0.000000041 31 6 -0.000000109 0.000000797 0.000000082 32 1 0.000000110 -0.000000447 -0.000000646 33 1 -0.000000016 -0.000000458 0.000000434 34 1 0.000000013 -0.000000824 0.000000257 35 1 0.000000059 0.000000609 -0.000000753 36 1 0.000000100 0.000000401 -0.000000913 37 1 0.000000157 0.000000210 -0.000001251 38 1 -0.000000074 0.000000448 0.000000491 39 1 -0.000000096 0.000000775 0.000000131 40 1 0.000000121 -0.000000662 -0.000000301 41 1 -0.000000066 0.000000884 0.000000064 42 1 -0.000000080 -0.000001007 0.000000987 43 1 0.000000178 -0.000001065 -0.000000560 44 1 -0.000000273 0.000000325 0.000001783 45 1 0.000000116 -0.000000618 -0.000000452 46 1 -0.000000051 0.000000681 -0.000000091 47 1 0.000000032 -0.000000133 -0.000000259 48 1 -0.000000121 0.000001143 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001846 RMS 0.000000506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000058 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= -2.14D-11 DEPred=-1.50D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-8.77728478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00001 -0.00001 0.00645 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D3 -0.00457 0.00000 0.00000 0.00001 0.00001 -0.00456 D4 3.13224 0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00001 -0.00001 0.00073 D10 -0.99324 -0.00000 0.00000 -0.00000 -0.00000 -0.99325 D11 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-0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.289530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735705 2.573464 2 9 0 -3.567712 -1.080801 1.756222 3 9 0 -7.015166 -1.102657 -1.407330 4 8 0 -0.869541 0.254836 -1.276631 5 7 0 -2.101414 2.039942 0.701054 6 7 0 1.542116 -1.029966 0.243578 7 7 0 -1.792107 2.733224 -0.416293 8 7 0 -3.458187 3.759793 0.705535 9 7 0 8.625537 0.996968 -1.659494 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890934 -1.577607 0.259576 12 6 0 -1.412765 0.801643 1.002530 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803684 -2.531194 -0.935094 15 6 0 0.471256 -1.400486 0.875065 16 6 0 -3.968249 -0.876545 0.479097 17 6 0 -3.517116 -0.278014 -1.770391 18 6 0 2.642940 -0.980765 1.068929 19 6 0 -5.306170 -1.098202 0.197461 20 6 0 -4.851313 -0.488163 -2.104647 21 6 0 -3.097135 2.664160 1.351998 22 6 0 2.394492 -1.330950 2.373641 23 6 0 -5.726275 -0.895031 -1.109083 24 6 0 3.935803 -0.567073 0.504066 25 6 0 -2.635852 3.752548 -0.368694 26 6 0 5.120708 -0.612718 1.253606 27 6 0 3.993194 -0.111762 -0.821299 28 6 0 6.326436 -0.211337 0.702656 29 6 0 5.194619 0.291295 -1.382629 30 6 0 6.371501 0.245301 -0.622804 31 6 0 7.614127 0.659708 -1.195122 32 1 0 -1.539168 -2.019390 1.023186 33 1 0 -0.350885 1.020551 1.141930 34 1 0 -1.825747 0.413261 1.933564 35 1 0 -0.142108 -2.116926 -1.697049 36 1 0 -1.792071 -2.691358 -1.373488 37 1 0 -0.407290 -3.498347 -0.614843 38 1 0 -1.043316 1.214371 -1.337378 39 1 0 -2.808361 0.031742 -2.530127 40 1 0 -5.993342 -1.417634 0.971686 41 1 0 -5.213283 -0.341966 -3.116034 42 1 0 -3.514935 2.294120 2.278044 43 1 0 3.077212 -1.367804 3.210362 44 1 0 -2.648513 4.514068 -1.136247 45 1 0 5.108012 -0.972564 2.277365 46 1 0 3.076937 -0.078974 -1.400274 47 1 0 7.237937 -0.251493 1.289549 48 1 0 5.229509 0.643818 -2.408110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434415 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623869 4.273435 6.295123 0.000000 5 N 5.083526 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329261 8.715381 3.126954 4.786328 7 N 5.943731 4.734911 6.555645 2.780956 1.350842 8 N 7.164149 4.954523 6.384334 4.786940 2.190602 9 N 9.356668 12.831975 15.783017 9.531729 11.033017 10 C 3.868395 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364776 2.391283 3.840160 12 C 3.680462 2.958960 6.389106 2.405964 1.448624 13 C 5.015972 2.373148 4.138111 2.419065 2.917140 14 C 3.915309 4.121489 6.391106 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027808 4.299472 16 C 5.225326 1.353957 3.590743 3.736923 3.469904 17 C 6.255216 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249367 9.971246 4.400669 5.636392 19 C 6.528648 2.335011 2.344363 4.866964 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671746 21 C 5.965239 3.795995 6.095389 4.204367 1.343442 22 C 1.713746 5.999305 10.143447 5.147146 5.862903 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624602 11.129421 5.190159 6.579006 25 C 7.083933 5.361427 6.620435 4.022212 2.088780 26 C 4.709849 8.715525 12.433827 6.560323 7.713687 27 C 4.973597 8.046736 11.068392 4.897746 6.640154 28 C 6.084225 9.988000 13.536796 7.477766 8.723355 29 C 6.292200 9.408160 12.289123 6.065196 7.786629 30 C 6.770533 10.305643 13.477215 7.270507 8.761486 31 C 8.196128 11.695013 14.736593 8.493715 9.994612 32 H 2.772039 2.352293 6.060888 3.302977 4.110726 33 H 3.292267 3.891146 7.444420 2.589355 2.073134 34 H 3.408381 2.301764 6.355285 3.353323 2.059409 35 H 4.377551 4.973269 6.953532 2.516181 5.183564 36 H 4.786384 3.942319 5.459473 3.088769 5.175385 37 H 3.819867 4.631927 7.073287 3.839013 5.939216 38 H 5.213670 4.605514 6.405974 0.977035 2.440562 39 H 6.462997 4.493011 4.499415 2.319493 3.869518 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470591 42 H 5.868728 3.415432 6.113239 4.877755 2.132966 43 H 2.449011 6.808224 11.101778 6.192166 6.687865 44 H 8.019488 6.365050 7.119603 4.617955 3.129902 45 H 4.442810 8.692036 12.671438 7.061766 7.970933 46 H 4.898034 7.424183 10.143891 3.962501 5.976680 47 H 6.786613 10.847469 14.530952 8.518970 9.634339 48 H 7.114954 9.884689 12.409021 6.215301 8.084460 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609533 10.634259 12.619150 0.000000 10 C 3.223550 2.977720 4.496188 10.363226 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558387 2.426513 3.608685 10.387109 1.547111 13 C 4.667685 3.429264 4.403602 11.811610 1.535048 14 C 3.024192 5.381472 7.022433 10.093706 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517530 4.309031 4.669804 12.910735 2.578574 17 C 5.497029 3.725156 4.736831 12.209910 2.547213 18 C 1.376750 5.972374 7.734902 6.866381 4.435156 19 C 6.848782 5.234994 5.222385 14.210225 3.868332 20 C 6.832543 4.752537 5.280440 13.565739 3.843193 21 C 6.033060 2.198800 1.322379 12.217596 3.600858 22 C 2.313937 6.467523 7.934236 7.778901 4.814400 23 C 7.394418 5.396468 5.486752 14.486447 4.333887 24 C 2.451910 6.674427 8.569332 5.396371 5.539185 25 C 6.379869 1.324081 1.352869 11.665259 4.125835 26 C 3.741734 7.859447 9.644515 4.833329 6.831512 27 C 2.825747 6.459697 8.534825 4.836368 5.589060 28 C 4.875512 8.708228 10.559769 3.510786 7.926306 29 C 4.210825 7.463991 9.553112 3.513664 6.879902 30 C 5.069505 8.536797 10.523255 2.592375 7.953559 31 C 6.464841 9.663503 11.654147 1.162900 9.269888 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931741 2.727349 4.165239 9.403440 2.158223 34 H 4.035029 3.302301 3.920739 11.067074 2.193609 35 H 2.790005 5.280795 7.162725 9.304265 2.824952 36 H 4.061025 5.508385 6.979658 11.054958 2.766180 37 H 3.260365 6.386675 7.983230 10.143526 3.501704 38 H 3.771065 1.927693 4.060082 9.676660 1.934087 39 H 5.267572 3.577579 4.978970 11.507550 2.704054 40 H 7.580472 6.066835 5.770928 15.048756 4.731673 41 H 7.575998 5.333839 5.874452 13.979528 4.713006 42 H 6.384541 3.228064 2.150396 12.828791 4.008292 43 H 3.357448 7.326754 8.676281 7.751874 5.834319 44 H 7.085309 2.103133 2.148642 11.821506 4.961083 45 H 4.105508 8.282530 9.911892 5.634794 7.129410 46 H 2.441784 5.708264 7.866283 5.657898 4.799452 47 H 5.843154 9.662305 11.438468 3.490120 8.908823 48 H 4.840441 7.591841 9.740644 3.495447 7.202461 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441621 4.406377 2.451469 4.858861 5.824876 20 C 4.739308 4.810588 2.442033 4.682428 6.167719 21 C 4.904416 2.535390 3.620228 6.122288 5.429754 22 C 3.914605 4.574178 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543377 7.039905 5.328386 3.582639 25 C 5.643582 3.476210 4.234972 6.569860 6.144495 26 C 6.169194 6.689524 8.337948 6.600711 4.730885 27 C 5.212648 5.777980 7.045879 5.373699 4.116128 28 C 7.358903 7.810972 9.438497 7.674801 5.977201 29 C 6.574465 7.043220 8.314341 6.644273 5.501768 30 C 7.539533 7.971576 9.434573 7.699983 6.305959 31 C 8.913910 9.291641 10.732739 9.006054 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745172 39 H 3.748196 3.875577 2.128540 3.623741 4.939888 40 H 5.154344 5.089973 3.427464 5.639892 6.465343 41 H 5.621766 5.719645 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923201 6.399906 5.613215 43 H 4.949479 5.453523 7.193321 5.796519 3.499384 44 H 6.491989 4.459096 5.035331 7.285573 6.982857 45 H 6.358058 6.877030 8.610102 6.906328 4.863030 46 H 4.554669 5.167821 6.194164 4.614000 3.703125 47 H 8.300480 8.719296 10.425327 8.649494 6.876042 48 H 7.036413 7.468412 8.560272 6.974948 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819230 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749318 4.310694 6.805444 4.513110 4.996266 22 C 6.654341 7.295806 1.373546 8.005631 8.559616 23 C 2.369242 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797609 1.470274 9.262299 9.166516 25 C 4.891066 4.357385 7.234408 5.566049 5.089737 26 C 9.125712 9.157979 2.511752 10.491470 10.523050 27 C 8.103117 7.571867 2.480184 9.406865 8.945052 28 C 10.318577 10.149676 3.780782 11.677298 11.528211 29 C 9.422739 8.738923 3.760231 10.709526 10.101960 30 C 10.458641 9.968729 4.274034 11.783287 11.343958 31 C 11.803157 11.185473 5.703488 13.113490 12.551176 32 H 2.739081 3.840409 4.309393 3.964936 4.806069 33 H 4.138073 4.493651 3.601886 5.471380 5.750681 34 H 2.892990 4.130118 4.760259 4.172760 5.125794 35 H 4.573130 3.844172 4.086317 5.594150 4.999562 36 H 3.385464 2.992915 5.344235 4.165924 3.840264 37 H 4.555325 4.623511 4.298513 5.515393 5.570463 38 H 4.028243 2.921369 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673529 4.796426 7.078577 4.364081 5.360502 43 H 7.572296 8.335508 2.219036 8.912427 9.585645 44 H 5.780116 4.911279 7.940748 6.351338 5.550895 45 H 9.253189 9.552986 2.745352 10.620592 10.891502 46 H 7.335040 6.607430 2.664310 8.594654 7.969989 47 H 11.252828 11.181909 4.657736 12.619992 12.558922 48 H 9.759417 8.818157 4.628111 10.992005 10.148716 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063313 8.846821 0.000000 24 C 7.786018 2.540563 9.801304 0.000000 25 C 2.087619 7.659420 5.630175 7.912489 0.000000 26 C 8.847630 3.033577 11.104911 1.402817 9.047189 27 C 7.918442 3.774905 9.755225 1.402566 7.686481 28 C 9.873896 4.416549 12.207280 2.425100 9.858133 29 C 9.047754 4.958018 10.988545 2.425083 8.621172 30 C 9.970245 5.223012 12.161127 2.803999 9.669424 31 C 11.190924 6.628980 13.430969 4.233473 10.738282 32 H 4.946819 4.215609 4.831420 5.688059 6.037823 33 H 3.207409 3.818869 6.134438 4.615529 3.868704 34 H 2.649753 4.587631 5.116977 6.016642 4.136121 35 H 6.394346 4.860309 5.746447 4.886339 6.514139 36 H 6.149230 5.780915 4.332974 6.391113 6.576130 37 H 7.005728 4.634504 5.942485 5.357871 7.589634 38 H 3.681413 5.662936 5.141187 5.599650 3.149104 39 H 4.699352 7.278293 3.375277 7.419478 4.306500 40 H 5.019332 8.504631 2.161953 9.976475 6.308735 41 H 5.786034 9.433602 2.144037 9.841828 5.563818 42 H 1.081225 6.933368 5.151052 8.175996 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465621 44 H 3.132855 8.480298 6.223480 8.477136 1.081300 45 H 9.022554 2.738777 11.351467 2.164044 9.449642 46 H 7.295132 4.034304 8.845750 2.145321 6.955622 47 H 10.738652 5.079315 13.199938 3.408909 10.783034 48 H 9.356986 5.899336 11.139333 3.408914 8.699846 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077098 7.514725 8.391472 33 H 5.711249 4.899737 6.804198 6.136596 6.993266 34 H 7.054659 6.459489 8.268213 7.765149 8.588254 35 H 6.218218 4.678498 7.157647 5.863364 7.011506 36 H 7.681723 6.358342 8.739052 7.596718 8.708122 37 H 6.509740 5.556603 7.608108 6.806780 7.743834 38 H 6.931569 5.233680 7.778665 6.306024 7.511939 39 H 8.809206 7.014403 9.693012 8.088993 9.378345 40 H 11.146725 10.229907 12.381618 11.560004 12.577643 41 H 11.223120 9.490944 12.155845 10.570247 11.864582 42 H 9.169161 8.471493 10.276757 9.657544 10.504960 43 H 2.928297 4.320990 4.264207 5.322742 5.305432 44 H 9.610210 8.099986 10.308285 8.911074 9.992330 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308635 3.266092 0.000000 34 H 9.947896 2.613179 1.780647 0.000000 35 H 8.253532 3.059570 4.236407 4.734748 0.000000 36 H 9.986891 2.501908 4.709841 4.536120 1.776806 37 H 9.053688 2.480243 4.848697 4.879250 1.774771 38 H 8.676359 4.034271 2.581471 3.457317 3.469738 39 H 10.526387 4.294651 4.527796 4.586461 3.524160 40 H 13.934619 4.494934 6.149069 4.652552 6.469011 41 H 13.009062 5.783253 6.605272 6.127333 5.557052 42 H 11.772434 4.907615 3.594989 2.551402 6.828957 43 H 6.640985 5.149686 4.662027 5.370420 5.916746 44 H 10.962725 6.969926 4.761707 5.188189 7.111024 45 H 4.582913 6.844984 5.921255 7.079245 6.683508 46 H 4.601502 5.562985 4.407008 5.949209 3.821462 47 H 2.673087 8.957342 7.696109 9.110819 8.177082 48 H 2.675442 8.042478 6.624613 8.287335 6.081249 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128247 4.679207 2.436524 0.000000 40 H 4.977237 6.168502 6.063167 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415366 7.181847 4.510657 5.360607 4.650397 43 H 6.817139 5.595816 6.657951 8.339779 9.342864 44 H 7.260023 8.336291 3.674930 4.696776 7.128559 45 H 7.993379 6.720342 7.462431 9.316092 11.186730 46 H 5.525623 4.944578 4.318933 5.993794 9.470384 47 H 9.725520 8.521635 8.810712 10.751663 13.286371 48 H 7.841966 7.221277 6.389079 8.062065 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478928 7.598375 0.000000 44 H 5.837694 4.163681 9.288345 0.000000 45 H 11.662569 9.220977 2.269547 10.095521 0.000000 46 H 8.469991 7.912925 4.787384 7.344830 4.295206 47 H 13.207960 11.094211 4.716705 11.239971 2.456075 48 H 10.513079 10.057277 6.343991 8.869031 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382684091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2297 2160. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000235 -0.000001334 -0.000000621 2 9 0.000000064 -0.000000839 -0.000000237 3 9 0.000000037 0.000000166 -0.000000153 4 8 -0.000000132 0.000000398 0.000000158 5 7 0.000000059 -0.000000399 0.000001048 6 7 0.000000239 -0.000000261 -0.000000416 7 7 -0.000000431 -0.000000234 0.000000637 8 7 -0.000000472 -0.000000826 0.000001171 9 7 -0.000000009 0.000001067 0.000000118 10 6 -0.000000019 -0.000000019 -0.000000049 11 6 0.000000018 -0.000000112 -0.000000541 12 6 -0.000000039 -0.000000395 0.000000357 13 6 0.000000037 0.000000057 -0.000000093 14 6 0.000000146 0.000000288 -0.000000867 15 6 0.000000094 0.000000006 -0.000000457 16 6 0.000000018 -0.000000383 -0.000000205 17 6 -0.000000014 0.000000455 0.000000078 18 6 -0.000000020 -0.000000324 -0.000000483 19 6 0.000000149 -0.000000341 -0.000000123 20 6 -0.000000001 0.000000530 -0.000000005 21 6 -0.000000074 -0.000000351 0.000001181 22 6 0.000000162 -0.000000461 -0.000000527 23 6 -0.000000083 0.000000118 -0.000000215 24 6 0.000000070 -0.000000030 -0.000000234 25 6 0.000000141 0.000000501 0.000002059 26 6 -0.000000008 -0.000000218 -0.000000348 27 6 -0.000000057 0.000000474 -0.000000081 28 6 0.000000029 0.000000039 -0.000000165 29 6 -0.000000080 0.000000768 -0.000000032 30 6 0.000000037 0.000000566 -0.000000093 31 6 -0.000000202 0.000000785 0.000000111 32 1 0.000000136 -0.000000476 -0.000000667 33 1 -0.000000006 -0.000000417 0.000000415 34 1 0.000000035 -0.000000800 0.000000245 35 1 0.000000043 0.000000618 -0.000000719 36 1 0.000000084 0.000000424 -0.000000892 37 1 0.000000148 0.000000197 -0.000001229 38 1 -0.000000133 0.000000437 0.000000541 39 1 -0.000000064 0.000000797 0.000000128 40 1 0.000000068 -0.000000665 -0.000000323 41 1 -0.000000088 0.000000880 0.000000057 42 1 -0.000000022 -0.000001038 0.000000970 43 1 0.000000127 -0.000001002 -0.000000555 44 1 -0.000000245 0.000000220 0.000001771 45 1 0.000000102 -0.000000553 -0.000000490 46 1 -0.000000020 0.000000648 -0.000000068 47 1 0.000000040 -0.000000098 -0.000000272 48 1 -0.000000100 0.000001137 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000061 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= -1.82D-11 DEPred=-1.29D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-9.33846017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.477475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735727 2.573457 2 9 0 -3.567714 -1.080799 1.756222 3 9 0 -7.015167 -1.102648 -1.407331 4 8 0 -0.869542 0.254836 -1.276631 5 7 0 -2.101410 2.039941 0.701058 6 7 0 1.542116 -1.029972 0.243575 7 7 0 -1.792106 2.733224 -0.416288 8 7 0 -3.458182 3.759792 0.705545 9 7 0 8.625535 0.996978 -1.659491 10 6 0 -1.554068 -0.222829 -0.148143 11 6 0 -0.890935 -1.577610 0.259572 12 6 0 -1.412761 0.801640 1.002531 13 6 0 -3.035296 -0.462272 -0.472183 14 6 0 -0.803688 -2.531195 -0.935100 15 6 0 0.471256 -1.400494 0.875061 16 6 0 -3.968251 -0.876541 0.479096 17 6 0 -3.517115 -0.278011 -1.770391 18 6 0 2.642940 -0.980772 1.068926 19 6 0 -5.306172 -1.098196 0.197460 20 6 0 -4.851312 -0.488157 -2.104647 21 6 0 -3.097129 2.664158 1.352006 22 6 0 2.394492 -1.330962 2.373636 23 6 0 -5.726276 -0.895024 -1.109084 24 6 0 3.935802 -0.567075 0.504064 25 6 0 -2.635846 3.752551 -0.368683 26 6 0 5.120701 -0.612686 1.253616 27 6 0 3.993198 -0.111793 -0.821310 28 6 0 6.326428 -0.211302 0.702666 29 6 0 5.194622 0.291267 -1.382639 30 6 0 6.371499 0.245305 -0.622804 31 6 0 7.614124 0.659715 -1.195121 32 1 0 -1.539169 -2.019393 1.023182 33 1 0 -0.350880 1.020547 1.141929 34 1 0 -1.825741 0.413257 1.933566 35 1 0 -0.142110 -2.116928 -1.697053 36 1 0 -1.792075 -2.691355 -1.373493 37 1 0 -0.407296 -3.498350 -0.614850 38 1 0 -1.043317 1.214372 -1.337377 39 1 0 -2.808360 0.031744 -2.530126 40 1 0 -5.993345 -1.417627 0.971685 41 1 0 -5.213282 -0.341960 -3.116034 42 1 0 -3.514928 2.294116 2.278052 43 1 0 3.077212 -1.367819 3.210357 44 1 0 -2.648508 4.514073 -1.136234 45 1 0 5.108001 -0.972505 2.277384 46 1 0 3.076946 -0.079030 -1.400293 47 1 0 7.237925 -0.251432 1.289568 48 1 0 5.229516 0.643767 -2.408128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623874 4.273436 6.295121 0.000000 5 N 5.083536 3.605889 6.202110 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126956 4.786328 7 N 5.943741 4.734909 6.555642 2.780957 1.350842 8 N 7.164159 4.954517 6.384333 4.786940 2.190603 9 N 9.356668 12.831975 15.783015 9.531728 11.033010 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680471 2.958961 6.389108 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121493 6.391105 2.807659 5.025572 15 C 1.752095 4.146316 7.832277 3.027810 4.299474 16 C 5.225330 1.353957 3.590743 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249369 9.971246 4.400670 5.636390 19 C 6.528652 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965249 3.795991 6.095391 4.204368 1.343442 22 C 1.713746 5.999307 10.143447 5.147147 5.862903 23 C 7.489791 3.592197 1.339141 4.993807 5.003027 24 C 3.981608 7.624603 11.129420 5.190159 6.579002 25 C 7.083943 5.361425 6.620438 4.022215 2.088780 26 C 4.709848 8.715521 12.433825 6.560317 7.713666 27 C 4.973598 8.046741 11.068393 4.897752 6.640167 28 C 6.084224 9.987996 13.536793 7.477760 8.723334 29 C 6.292201 9.408164 12.289123 6.065200 7.786639 30 C 6.770533 10.305643 13.477214 7.270506 8.761479 31 C 8.196128 11.695013 14.736591 8.493713 9.994605 32 H 2.772038 2.352297 6.060888 3.302977 4.110726 33 H 3.292279 3.891148 7.444420 2.589354 2.073134 34 H 3.408388 2.301766 6.355289 3.353323 2.059409 35 H 4.377547 4.973272 6.953532 2.516183 5.183565 36 H 4.786381 3.942322 5.459471 3.088768 5.175385 37 H 3.819860 4.631930 7.073286 3.839014 5.939217 38 H 5.213677 4.605512 6.405971 0.977034 2.440562 39 H 6.462998 4.493011 4.499416 2.319490 3.869520 40 H 6.929778 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868737 3.415427 6.113241 4.877755 2.132966 43 H 2.449010 6.808226 11.101778 6.192168 6.687865 44 H 8.019498 6.365048 7.119604 4.617957 3.129902 45 H 4.442809 8.692029 12.671435 7.061757 7.970899 46 H 4.898034 7.424193 10.143894 3.962515 5.976712 47 H 6.786612 10.847463 14.530948 8.518962 9.634309 48 H 7.114955 9.884696 12.409022 6.215309 8.084481 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609533 10.634253 12.619142 0.000000 10 C 3.223550 2.977720 4.496188 10.363224 0.000000 11 C 2.493974 4.455579 5.939487 10.043630 1.562500 12 C 3.558387 2.426513 3.608685 10.387103 1.547112 13 C 4.667686 3.429262 4.403601 11.811608 1.535048 14 C 3.024193 5.381472 7.022434 10.093710 2.551651 15 C 1.297229 4.886513 6.488279 8.869277 2.556516 16 C 5.517532 4.309028 4.669800 12.910734 2.578575 17 C 5.497028 3.725156 4.736833 12.209907 2.547212 18 C 1.376749 5.972375 7.734901 6.866381 4.435156 19 C 6.848783 5.234991 5.222381 14.210224 3.868332 20 C 6.832542 4.752536 5.280442 13.565736 3.843193 21 C 6.033060 2.198800 1.322379 12.217588 3.600858 22 C 2.313936 6.467525 7.934236 7.778901 4.814400 23 C 7.394418 5.396466 5.486751 14.486445 4.333887 24 C 2.451910 6.674425 8.569328 5.396371 5.539183 25 C 6.379871 1.324081 1.352869 11.665250 4.125837 26 C 3.741735 7.859427 9.644490 4.833329 6.831505 27 C 2.825745 6.459714 8.534842 4.836368 5.589065 28 C 4.875513 8.708208 10.559745 3.510786 7.926300 29 C 4.210824 7.464004 9.553125 3.513664 6.879905 30 C 5.069505 8.536793 10.523249 2.592375 7.953557 31 C 6.464841 9.663497 11.654140 1.162900 9.269886 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931740 2.727349 4.165240 9.403432 2.158223 34 H 4.035027 3.302301 3.920739 11.067066 2.193609 35 H 2.790005 5.280797 7.162726 9.304269 2.824953 36 H 4.061026 5.508384 6.979657 11.054962 2.766180 37 H 3.260367 6.386676 7.983230 10.143534 3.501704 38 H 3.771067 1.927693 4.060082 9.676658 1.934086 39 H 5.267570 3.577580 4.978974 11.507546 2.704053 40 H 7.580474 6.066831 5.770923 15.048755 4.731674 41 H 7.575997 5.333838 5.874454 13.979525 4.713006 42 H 6.384540 3.228064 2.150396 12.828781 4.008292 43 H 3.357448 7.326757 8.676282 7.751875 5.834319 44 H 7.085311 2.103133 2.148642 11.821497 4.961085 45 H 4.105510 8.282498 9.911852 5.634793 7.129400 46 H 2.441781 5.708301 7.866321 5.657898 4.799463 47 H 5.843155 9.662276 11.438431 3.490120 8.908814 48 H 4.840439 7.591867 9.740672 3.495448 7.202467 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078118 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840871 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430589 5.906456 4.277754 2.220352 19 C 4.441622 4.406378 2.451469 4.858862 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167718 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543373 7.039904 5.328389 3.582639 25 C 5.643584 3.476210 4.234974 6.569863 6.144497 26 C 6.169196 6.689506 8.337943 6.600723 4.730886 27 C 5.212647 5.777989 7.045882 5.373692 4.116127 28 C 7.358904 7.810956 9.438492 7.674812 5.977202 29 C 6.574463 7.043226 8.314343 6.644268 5.501768 30 C 7.539533 7.971570 9.434572 7.699986 6.305959 31 C 8.913910 9.291635 10.732737 9.006058 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112286 35 H 2.163327 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745174 39 H 3.748193 3.875577 2.128540 3.623738 4.939887 40 H 5.154346 5.089975 3.427464 5.639894 6.465346 41 H 5.621764 5.719647 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923201 6.399905 5.613215 43 H 4.949478 5.453523 7.193321 5.796519 3.499383 44 H 6.491990 4.459096 5.035333 7.285576 6.982859 45 H 6.358062 6.877004 8.610095 6.906347 4.863033 46 H 4.554665 5.167844 6.194171 4.613983 3.703123 47 H 8.300483 8.719273 10.425319 8.649509 6.876043 48 H 7.036411 7.468425 8.560276 6.974937 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749317 4.310697 6.805442 4.513110 4.996269 22 C 6.654342 7.295805 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797607 1.470274 9.262299 9.166514 25 C 4.891066 4.357390 7.234407 5.566050 5.089742 26 C 9.125708 9.157974 2.511752 10.491467 10.523046 27 C 8.103121 7.571868 2.480184 9.406868 8.945053 28 C 10.318573 10.149670 3.780782 11.677294 11.528207 29 C 9.422742 8.738924 3.760231 10.709528 10.101960 30 C 10.458640 9.968726 4.274034 11.783286 11.343955 31 C 11.803156 11.185470 5.703488 13.113488 12.551173 32 H 2.739083 3.840408 4.309393 3.964938 4.806068 33 H 4.138074 4.493651 3.601884 5.471381 5.750681 34 H 2.892993 4.130120 4.760255 4.172763 5.125797 35 H 4.573132 3.844171 4.086318 5.594151 4.999561 36 H 3.385465 2.992912 5.344237 4.165924 3.840260 37 H 4.555326 4.623508 4.298516 5.515393 5.570461 38 H 4.028241 2.921367 4.919089 5.086809 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673528 4.796429 7.078574 4.364081 5.360505 43 H 7.572297 8.335507 2.219037 8.912428 9.585644 44 H 5.780115 4.911283 7.940747 6.351337 5.550899 45 H 9.253182 9.552980 2.745353 10.620587 10.891497 46 H 7.335047 6.607435 2.664309 8.594660 7.969992 47 H 11.252822 11.181902 4.657736 12.619987 12.558917 48 H 9.759422 8.818160 4.628111 10.992009 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786012 2.540563 9.801303 0.000000 25 C 2.087618 7.659420 5.630178 7.912484 0.000000 26 C 8.847606 3.033576 11.104908 1.402816 9.047164 27 C 7.918456 3.774906 9.755226 1.402566 7.686498 28 C 9.873872 4.416548 12.207276 2.425100 9.858107 29 C 9.047764 4.958019 10.988545 2.425083 8.621185 30 C 9.970238 5.223012 12.161126 2.803999 9.669416 31 C 11.190915 6.628980 13.430967 4.233473 10.738273 32 H 4.946819 4.215609 4.831421 5.688060 6.037825 33 H 3.207409 3.818870 6.134439 4.615524 3.868703 34 H 2.649754 4.587628 5.116980 6.016636 4.136121 35 H 6.394348 4.860309 5.746448 4.886341 6.514143 36 H 6.149230 5.780916 4.332973 6.391116 6.576132 37 H 7.005728 4.634505 5.942484 5.357877 7.589637 38 H 3.681414 5.662938 5.141184 5.599650 3.149106 39 H 4.699356 7.278291 3.375277 7.419475 4.306507 40 H 5.019331 8.504633 2.161953 9.976476 6.308734 41 H 5.786038 9.433601 2.144037 9.841825 5.563824 42 H 1.081225 6.933366 5.151054 8.175990 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465622 44 H 3.132855 8.480298 6.223481 8.477132 1.081300 45 H 9.022516 2.738774 11.351463 2.164044 9.449602 46 H 7.295165 4.034305 8.845754 2.145320 6.955661 47 H 10.738617 5.079314 13.199933 3.408909 10.782997 48 H 9.357009 5.899338 11.139335 3.408915 8.699874 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135811 8.077100 7.514724 8.391472 33 H 5.711228 4.899747 6.804179 6.136602 6.993259 34 H 7.054641 6.459495 8.268196 7.765153 8.588247 35 H 6.218229 4.678490 7.157657 5.863358 7.011509 36 H 7.681734 6.358336 8.739062 7.596713 8.708125 37 H 6.509760 5.556595 7.608126 6.806775 7.743842 38 H 6.931558 5.233691 7.778654 6.306033 7.511937 39 H 8.809200 7.014403 9.693006 8.088992 9.378342 40 H 11.146723 10.229911 12.381616 11.560007 12.577643 41 H 11.223116 9.490944 12.155841 10.570246 11.864579 42 H 9.169136 8.471505 10.276733 9.657552 10.504952 43 H 2.928294 4.320992 4.264206 5.322744 5.305433 44 H 9.610185 8.100004 10.308259 8.911088 9.992322 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308628 3.266093 0.000000 34 H 9.947888 2.613180 1.780647 0.000000 35 H 8.253536 3.059570 4.236407 4.734748 0.000000 36 H 9.986895 2.501909 4.709841 4.536120 1.776806 37 H 9.053695 2.480242 4.848699 4.879250 1.774771 38 H 8.676356 4.034271 2.581470 3.457316 3.469740 39 H 10.526384 4.294649 4.527794 4.586462 3.524157 40 H 13.934619 4.494936 6.149071 4.652555 6.469013 41 H 13.009058 5.783252 6.605272 6.127336 5.557049 42 H 11.772425 4.907614 3.594989 2.551402 6.828957 43 H 6.640986 5.149685 4.662028 5.370417 5.916745 44 H 10.962716 6.969927 4.761705 5.188189 7.111028 45 H 4.582913 6.844988 5.921224 7.079218 6.683526 46 H 4.601503 5.562981 4.407034 5.949227 3.821442 47 H 2.673087 8.957345 7.696083 9.110795 8.177096 48 H 2.675442 8.042476 6.624628 8.287346 6.081236 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810022 0.000000 39 H 3.128243 4.679204 2.436521 0.000000 40 H 4.977239 6.168503 6.063164 4.950504 0.000000 41 H 4.501196 6.270264 4.793162 2.503316 4.298256 42 H 6.415366 7.181846 4.510657 5.360610 4.650396 43 H 6.817139 5.595817 6.657954 8.339777 9.342866 44 H 7.260025 8.336293 3.674932 4.696782 7.128557 45 H 7.993397 6.720373 7.462414 9.316085 11.186727 46 H 5.525606 4.944554 4.318959 5.993798 9.470390 47 H 9.725534 8.521660 8.810697 10.751655 13.286367 48 H 7.841955 7.221263 6.389095 8.062066 11.900634 41 42 43 44 45 41 H 0.000000 42 H 6.239348 0.000000 43 H 10.478927 7.598373 0.000000 44 H 5.837699 4.163681 9.288346 0.000000 45 H 11.662565 9.220938 2.269540 10.095481 0.000000 46 H 8.469992 7.912954 4.787387 7.344871 4.295206 47 H 13.207955 11.094176 4.716702 11.239933 2.456075 48 H 10.513079 10.057298 6.343994 8.869061 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380460863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3232. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3136 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3232. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2436 727. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000062 -0.000000492 -0.000000618 2 9 0.000000137 -0.000000820 -0.000000286 3 9 -0.000000017 0.000000159 -0.000000184 4 8 0.000000024 0.000000434 0.000000140 5 7 -0.000000272 -0.000000358 0.000000696 6 7 -0.000000108 0.000000225 -0.000000337 7 7 0.000000169 0.000000361 0.000001485 8 7 0.000000156 -0.000000090 0.000001866 9 7 -0.000000176 0.000001019 0.000000184 10 6 0.000000034 -0.000000044 0.000000058 11 6 0.000000136 -0.000000184 -0.000000499 12 6 0.000000014 -0.000000503 0.000000374 13 6 -0.000000018 -0.000000017 -0.000000001 14 6 0.000000047 0.000000310 -0.000000880 15 6 0.000000085 -0.000000608 -0.000000551 16 6 0.000000073 -0.000000387 -0.000000121 17 6 -0.000000077 0.000000491 -0.000000023 18 6 0.000000140 -0.000000198 -0.000000348 19 6 -0.000000039 -0.000000344 -0.000000316 20 6 -0.000000093 0.000000522 0.000000002 21 6 -0.000000146 -0.000000914 0.000001029 22 6 0.000000121 -0.000001062 -0.000000512 23 6 0.000000115 0.000000118 -0.000000044 24 6 0.000000004 0.000000049 -0.000000338 25 6 -0.000000589 -0.000000490 0.000000975 26 6 0.000000152 -0.000000200 -0.000000316 27 6 0.000000016 0.000000527 -0.000000168 28 6 0.000000033 0.000000089 -0.000000322 29 6 0.000000005 0.000000762 0.000000041 30 6 -0.000000062 0.000000540 -0.000000047 31 6 -0.000000040 0.000000819 0.000000054 32 1 0.000000115 -0.000000441 -0.000000657 33 1 -0.000000035 -0.000000463 0.000000432 34 1 0.000000021 -0.000000820 0.000000238 35 1 0.000000063 0.000000611 -0.000000762 36 1 0.000000096 0.000000401 -0.000000916 37 1 0.000000157 0.000000208 -0.000001252 38 1 -0.000000074 0.000000453 0.000000485 39 1 -0.000000089 0.000000777 0.000000129 40 1 0.000000125 -0.000000660 -0.000000307 41 1 -0.000000063 0.000000884 0.000000064 42 1 -0.000000082 -0.000001003 0.000000985 43 1 0.000000186 -0.000001064 -0.000000556 44 1 -0.000000275 0.000000337 0.000001774 45 1 0.000000115 -0.000000623 -0.000000446 46 1 -0.000000062 0.000000681 -0.000000094 47 1 0.000000037 -0.000000136 -0.000000255 48 1 -0.000000122 0.000001145 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001866 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000060 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 1.77D-11 DEPred=-1.48D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-9.25136672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 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0.01444 0.00000 0.00000 0.00000 0.00000 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12797 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00305 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.406537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735704 2.573464 2 9 0 -3.567712 -1.080802 1.756222 3 9 0 -7.015166 -1.102657 -1.407330 4 8 0 -0.869541 0.254837 -1.276630 5 7 0 -2.101415 2.039942 0.701055 6 7 0 1.542117 -1.029965 0.243578 7 7 0 -1.792108 2.733225 -0.416292 8 7 0 -3.458188 3.759793 0.705537 9 7 0 8.625538 0.996966 -1.659494 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890934 -1.577607 0.259575 12 6 0 -1.412765 0.801643 1.002530 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803684 -2.531193 -0.935095 15 6 0 0.471256 -1.400486 0.875064 16 6 0 -3.968249 -0.876545 0.479096 17 6 0 -3.517116 -0.278013 -1.770391 18 6 0 2.642941 -0.980765 1.068929 19 6 0 -5.306170 -1.098203 0.197460 20 6 0 -4.851313 -0.488162 -2.104647 21 6 0 -3.097136 2.664159 1.352000 22 6 0 2.394492 -1.330950 2.373640 23 6 0 -5.726275 -0.895031 -1.109083 24 6 0 3.935803 -0.567073 0.504065 25 6 0 -2.635853 3.752548 -0.368692 26 6 0 5.120708 -0.612715 1.253607 27 6 0 3.993195 -0.111766 -0.821300 28 6 0 6.326436 -0.211334 0.702657 29 6 0 5.194620 0.291291 -1.382630 30 6 0 6.371502 0.245300 -0.622805 31 6 0 7.614127 0.659706 -1.195123 32 1 0 -1.539168 -2.019390 1.023186 33 1 0 -0.350885 1.020551 1.141930 34 1 0 -1.825747 0.413260 1.933565 35 1 0 -0.142107 -2.116925 -1.697050 36 1 0 -1.792070 -2.691357 -1.373489 37 1 0 -0.407289 -3.498346 -0.614845 38 1 0 -1.043316 1.214372 -1.337377 39 1 0 -2.808361 0.031743 -2.530126 40 1 0 -5.993342 -1.417635 0.971686 41 1 0 -5.213283 -0.341965 -3.116034 42 1 0 -3.514935 2.294119 2.278045 43 1 0 3.077212 -1.367803 3.210362 44 1 0 -2.648515 4.514069 -1.136244 45 1 0 5.108011 -0.972557 2.277367 46 1 0 3.076939 -0.078980 -1.400277 47 1 0 7.237936 -0.251488 1.289551 48 1 0 5.229511 0.643811 -2.408112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434415 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623869 4.273435 6.295123 0.000000 5 N 5.083525 3.605891 6.202109 2.935192 0.000000 6 N 2.562773 5.329261 8.715381 3.126954 4.786328 7 N 5.943730 4.734911 6.555645 2.780956 1.350842 8 N 7.164148 4.954523 6.384334 4.786940 2.190602 9 N 9.356668 12.831975 15.783017 9.531730 11.033019 10 C 3.868394 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364776 2.391283 3.840160 12 C 3.680461 2.958960 6.389106 2.405964 1.448624 13 C 5.015972 2.373148 4.138111 2.419065 2.917139 14 C 3.915309 4.121489 6.391106 2.807659 5.025572 15 C 1.752095 4.146312 7.832276 3.027808 4.299472 16 C 5.225325 1.353957 3.590743 3.736923 3.469904 17 C 6.255215 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249367 9.971246 4.400669 5.636392 19 C 6.528647 2.335011 2.344363 4.866964 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671745 21 C 5.965238 3.795995 6.095389 4.204368 1.343442 22 C 1.713746 5.999305 10.143447 5.147146 5.862903 23 C 7.489787 3.592197 1.339141 4.993809 5.003026 24 C 3.981608 7.624602 11.129421 5.190159 6.579007 25 C 7.083932 5.361427 6.620435 4.022212 2.088780 26 C 4.709849 8.715525 12.433827 6.560323 7.713686 27 C 4.973597 8.046737 11.068393 4.897748 6.640157 28 C 6.084225 9.988000 13.536796 7.477766 8.723354 29 C 6.292200 9.408161 12.289124 6.065197 7.786633 30 C 6.770533 10.305643 13.477216 7.270508 8.761487 31 C 8.196128 11.695013 14.736593 8.493715 9.994614 32 H 2.772039 2.352293 6.060888 3.302977 4.110726 33 H 3.292266 3.891146 7.444419 2.589355 2.073134 34 H 3.408380 2.301764 6.355285 3.353323 2.059409 35 H 4.377551 4.973269 6.953532 2.516181 5.183564 36 H 4.786384 3.942319 5.459473 3.088769 5.175385 37 H 3.819868 4.631927 7.073287 3.839013 5.939216 38 H 5.213669 4.605514 6.405974 0.977035 2.440562 39 H 6.462997 4.493011 4.499415 2.319493 3.869518 40 H 6.929772 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754752 5.470591 42 H 5.868727 3.415432 6.113239 4.877755 2.132966 43 H 2.449011 6.808223 11.101778 6.192166 6.687864 44 H 8.019487 6.365050 7.119602 4.617955 3.129902 45 H 4.442810 8.692035 12.671438 7.061765 7.970930 46 H 4.898034 7.424185 10.143892 3.962503 5.976686 47 H 6.786613 10.847469 14.530952 8.518970 9.634337 48 H 7.114954 9.884690 12.409022 6.215303 8.084465 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609533 10.634261 12.619153 0.000000 10 C 3.223550 2.977720 4.496188 10.363227 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387110 1.547111 13 C 4.667686 3.429264 4.403602 11.811610 1.535048 14 C 3.024191 5.381472 7.022433 10.093705 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517530 4.309031 4.669804 12.910736 2.578574 17 C 5.497030 3.725156 4.736831 12.209910 2.547213 18 C 1.376750 5.972375 7.734902 6.866381 4.435157 19 C 6.848782 5.234994 5.222385 14.210226 3.868332 20 C 6.832543 4.752537 5.280440 13.565739 3.843193 21 C 6.033060 2.198800 1.322379 12.217598 3.600858 22 C 2.313937 6.467523 7.934235 7.778901 4.814400 23 C 7.394418 5.396468 5.486752 14.486447 4.333887 24 C 2.451910 6.674428 8.569333 5.396371 5.539185 25 C 6.379870 1.324081 1.352869 11.665262 4.125835 26 C 3.741734 7.859446 9.644514 4.833329 6.831511 27 C 2.825746 6.459701 8.534829 4.836368 5.589062 28 C 4.875512 8.708227 10.559769 3.510786 7.926306 29 C 4.210825 7.463995 9.553116 3.513664 6.879903 30 C 5.069505 8.536799 10.523257 2.592375 7.953559 31 C 6.464841 9.663505 11.654150 1.162900 9.269889 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931742 2.727349 4.165239 9.403441 2.158223 34 H 4.035029 3.302301 3.920739 11.067075 2.193609 35 H 2.790005 5.280795 7.162725 9.304265 2.824951 36 H 4.061025 5.508385 6.979658 11.054958 2.766180 37 H 3.260364 6.386675 7.983230 10.143525 3.501704 38 H 3.771065 1.927693 4.060082 9.676661 1.934087 39 H 5.267572 3.577579 4.978970 11.507551 2.704054 40 H 7.580472 6.066835 5.770927 15.048756 4.731673 41 H 7.575999 5.333839 5.874451 13.979529 4.713006 42 H 6.384541 3.228064 2.150396 12.828793 4.008292 43 H 3.357448 7.326754 8.676280 7.751874 5.834318 44 H 7.085310 2.103133 2.148642 11.821509 4.961083 45 H 4.105508 8.282527 9.911889 5.634794 7.129410 46 H 2.441784 5.708270 7.866289 5.657898 4.799454 47 H 5.843154 9.662303 11.438466 3.490120 8.908823 48 H 4.840440 7.591846 9.740650 3.495447 7.202463 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739308 4.810588 2.442033 4.682428 6.167719 21 C 4.904416 2.535390 3.620228 6.122288 5.429754 22 C 3.914605 4.574178 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543378 7.039905 5.328386 3.582639 25 C 5.643582 3.476210 4.234972 6.569860 6.144495 26 C 6.169194 6.689523 8.337948 6.600712 4.730885 27 C 5.212648 5.777983 7.045880 5.373698 4.116128 28 C 7.358903 7.810972 9.438497 7.674802 5.977201 29 C 6.574465 7.043223 8.314342 6.644272 5.501768 30 C 7.539533 7.971577 9.434574 7.699982 6.305959 31 C 8.913910 9.291642 10.732739 9.006053 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745171 39 H 3.748196 3.875577 2.128540 3.623741 4.939888 40 H 5.154344 5.089973 3.427464 5.639892 6.465343 41 H 5.621766 5.719645 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923201 6.399906 5.613215 43 H 4.949479 5.453523 7.193321 5.796520 3.499384 44 H 6.491989 4.459096 5.035331 7.285573 6.982857 45 H 6.358058 6.877028 8.610102 6.906330 4.863031 46 H 4.554669 5.167826 6.194165 4.613998 3.703125 47 H 8.300480 8.719295 10.425326 8.649495 6.876042 48 H 7.036413 7.468415 8.560273 6.974946 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819230 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749318 4.310694 6.805445 4.513110 4.996266 22 C 6.654341 7.295805 1.373546 8.005631 8.559616 23 C 2.369242 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797609 1.470274 9.262299 9.166516 25 C 4.891066 4.357385 7.234409 5.566049 5.089736 26 C 9.125712 9.157979 2.511752 10.491470 10.523050 27 C 8.103118 7.571868 2.480184 9.406866 8.945053 28 C 10.318577 10.149676 3.780782 11.677298 11.528211 29 C 9.422740 8.738924 3.760231 10.709527 10.101961 30 C 10.458641 9.968729 4.274034 11.783287 11.343958 31 C 11.803157 11.185474 5.703488 13.113490 12.551177 32 H 2.739081 3.840409 4.309393 3.964936 4.806069 33 H 4.138073 4.493651 3.601886 5.471380 5.750681 34 H 2.892990 4.130118 4.760260 4.172760 5.125794 35 H 4.573130 3.844172 4.086317 5.594150 4.999562 36 H 3.385464 2.992915 5.344235 4.165924 3.840264 37 H 4.555325 4.623511 4.298513 5.515393 5.570464 38 H 4.028243 2.921369 4.919088 5.086812 4.241245 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673529 4.796426 7.078578 4.364081 5.360501 43 H 7.572296 8.335508 2.219037 8.912427 9.585645 44 H 5.780116 4.911278 7.940749 6.351338 5.550895 45 H 9.253188 9.552986 2.745352 10.620592 10.891502 46 H 7.335041 6.607432 2.664310 8.594655 7.969990 47 H 11.252827 11.181909 4.657736 12.619992 12.558922 48 H 9.759418 8.818159 4.628111 10.992006 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063313 8.846821 0.000000 24 C 7.786019 2.540563 9.801304 0.000000 25 C 2.087619 7.659420 5.630175 7.912490 0.000000 26 C 8.847629 3.033577 11.104911 1.402817 9.047188 27 C 7.918446 3.774905 9.755226 1.402566 7.686486 28 C 9.873895 4.416549 12.207280 2.425100 9.858132 29 C 9.047757 4.958019 10.988545 2.425083 8.621176 30 C 9.970247 5.223012 12.161128 2.803999 9.669426 31 C 11.190926 6.628980 13.430970 4.233473 10.738285 32 H 4.946819 4.215609 4.831420 5.688059 6.037823 33 H 3.207409 3.818869 6.134438 4.615530 3.868704 34 H 2.649754 4.587630 5.116977 6.016642 4.136121 35 H 6.394346 4.860310 5.746447 4.886339 6.514139 36 H 6.149230 5.780916 4.332974 6.391113 6.576130 37 H 7.005728 4.634504 5.942485 5.357871 7.589634 38 H 3.681413 5.662936 5.141187 5.599651 3.149104 39 H 4.699352 7.278293 3.375277 7.419479 4.306500 40 H 5.019332 8.504631 2.161953 9.976475 6.308735 41 H 5.786034 9.433602 2.144037 9.841828 5.563817 42 H 1.081225 6.933368 5.151052 8.175997 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465621 44 H 3.132855 8.480298 6.223480 8.477137 1.081300 45 H 9.022551 2.738777 11.351467 2.164044 9.449639 46 H 7.295138 4.034304 8.845751 2.145321 6.955629 47 H 10.738650 5.079315 13.199938 3.408909 10.783032 48 H 9.356992 5.899336 11.139334 3.408914 8.699852 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711248 4.899740 6.804198 6.136599 6.993267 34 H 7.054658 6.459491 8.268212 7.765151 8.588255 35 H 6.218219 4.678496 7.157647 5.863363 7.011506 36 H 7.681724 6.358341 8.739052 7.596717 8.708122 37 H 6.509741 5.556601 7.608108 6.806778 7.743834 38 H 6.931568 5.233682 7.778664 6.306027 7.511940 39 H 8.809206 7.014403 9.693013 8.088994 9.378346 40 H 11.146725 10.229908 12.381618 11.560005 12.577643 41 H 11.223120 9.490945 12.155845 10.570248 11.864582 42 H 9.169160 8.471496 10.276757 9.657547 10.504962 43 H 2.928297 4.320990 4.264207 5.322742 5.305432 44 H 9.610209 8.099991 10.308284 8.911078 9.992332 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308637 3.266092 0.000000 34 H 9.947897 2.613179 1.780647 0.000000 35 H 8.253532 3.059570 4.236408 4.734748 0.000000 36 H 9.986891 2.501908 4.709841 4.536120 1.776806 37 H 9.053687 2.480243 4.848698 4.879250 1.774771 38 H 8.676360 4.034271 2.581471 3.457317 3.469738 39 H 10.526388 4.294651 4.527795 4.586461 3.524160 40 H 13.934620 4.494934 6.149069 4.652551 6.469011 41 H 13.009062 5.783253 6.605272 6.127333 5.557052 42 H 11.772435 4.907615 3.594989 2.551402 6.828957 43 H 6.640986 5.149686 4.662027 5.370419 5.916746 44 H 10.962728 6.969926 4.761707 5.188189 7.111024 45 H 4.582913 6.844984 5.921253 7.079243 6.683510 46 H 4.601502 5.562985 4.407013 5.949212 3.821459 47 H 2.673087 8.957342 7.696108 9.110818 8.177083 48 H 2.675442 8.042478 6.624617 8.287338 6.081246 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128247 4.679207 2.436524 0.000000 40 H 4.977237 6.168502 6.063167 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415366 7.181847 4.510658 5.360607 4.650397 43 H 6.817139 5.595817 6.657951 8.339779 9.342863 44 H 7.260023 8.336290 3.674930 4.696775 7.128559 45 H 7.993381 6.720345 7.462430 9.316092 11.186730 46 H 5.525620 4.944574 4.318937 5.993795 9.470385 47 H 9.725521 8.521636 8.810711 10.751663 13.286371 48 H 7.841964 7.221273 6.389082 8.062066 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478928 7.598374 0.000000 44 H 5.837693 4.163681 9.288345 0.000000 45 H 11.662569 9.220974 2.269547 10.095518 0.000000 46 H 8.469992 7.912930 4.787384 7.344837 4.295206 47 H 13.207960 11.094209 4.716705 11.239970 2.456075 48 H 10.513080 10.057282 6.343992 8.869038 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740794 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382486878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000265 -0.000001327 -0.000000688 2 9 0.000000059 -0.000000833 -0.000000272 3 9 0.000000023 0.000000163 -0.000000156 4 8 -0.000000142 0.000000426 0.000000161 5 7 0.000000071 -0.000000320 0.000000961 6 7 0.000000201 -0.000000254 -0.000000469 7 7 -0.000000505 -0.000000272 0.000000751 8 7 -0.000000570 -0.000000736 0.000001199 9 7 -0.000000068 0.000001047 0.000000145 10 6 -0.000000019 -0.000000011 -0.000000028 11 6 0.000000043 -0.000000097 -0.000000519 12 6 -0.000000047 -0.000000361 0.000000385 13 6 0.000000014 0.000000047 -0.000000109 14 6 0.000000142 0.000000284 -0.000000865 15 6 0.000000038 -0.000000020 -0.000000386 16 6 0.000000039 -0.000000385 -0.000000185 17 6 0.000000002 0.000000454 0.000000099 18 6 0.000000059 -0.000000330 -0.000000423 19 6 0.000000160 -0.000000340 -0.000000118 20 6 0.000000002 0.000000531 -0.000000010 21 6 0.000000022 -0.000000502 0.000001208 22 6 0.000000119 -0.000000462 -0.000000513 23 6 -0.000000083 0.000000119 -0.000000212 24 6 0.000000055 -0.000000034 -0.000000245 25 6 0.000000263 0.000000453 0.000001965 26 6 -0.000000048 -0.000000227 -0.000000339 27 6 -0.000000078 0.000000464 -0.000000059 28 6 0.000000012 -0.000000013 -0.000000023 29 6 -0.000000215 0.000000768 -0.000000101 30 6 -0.000000076 0.000000530 -0.000000045 31 6 0.000000122 0.000000893 -0.000000036 32 1 0.000000145 -0.000000472 -0.000000682 33 1 -0.000000036 -0.000000426 0.000000412 34 1 0.000000048 -0.000000793 0.000000222 35 1 0.000000045 0.000000617 -0.000000723 36 1 0.000000086 0.000000423 -0.000000894 37 1 0.000000149 0.000000193 -0.000001231 38 1 -0.000000124 0.000000416 0.000000536 39 1 -0.000000069 0.000000794 0.000000129 40 1 0.000000063 -0.000000666 -0.000000323 41 1 -0.000000091 0.000000880 0.000000052 42 1 -0.000000037 -0.000001026 0.000000978 43 1 0.000000131 -0.000001000 -0.000000559 44 1 -0.000000261 0.000000245 0.000001765 45 1 0.000000107 -0.000000548 -0.000000489 46 1 -0.000000023 0.000000647 -0.000000077 47 1 0.000000082 -0.000000088 -0.000000265 48 1 -0.000000077 0.000001150 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000064 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -1.41D-11 DEPred=-1.41D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.00836005D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 -0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 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0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.711223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735729 2.573456 2 9 0 -3.567715 -1.080801 1.756221 3 9 0 -7.015167 -1.102646 -1.407332 4 8 0 -0.869542 0.254837 -1.276630 5 7 0 -2.101410 2.039940 0.701061 6 7 0 1.542116 -1.029972 0.243574 7 7 0 -1.792106 2.733224 -0.416285 8 7 0 -3.458182 3.759792 0.705549 9 7 0 8.625535 0.996976 -1.659493 10 6 0 -1.554068 -0.222829 -0.148142 11 6 0 -0.890935 -1.577610 0.259571 12 6 0 -1.412762 0.801639 1.002532 13 6 0 -3.035296 -0.462272 -0.472183 14 6 0 -0.803688 -2.531194 -0.935101 15 6 0 0.471256 -1.400494 0.875060 16 6 0 -3.968251 -0.876542 0.479096 17 6 0 -3.517115 -0.278009 -1.770391 18 6 0 2.642940 -0.980772 1.068926 19 6 0 -5.306172 -1.098197 0.197459 20 6 0 -4.851312 -0.488155 -2.104648 21 6 0 -3.097129 2.664157 1.352009 22 6 0 2.394492 -1.330963 2.373635 23 6 0 -5.726276 -0.895023 -1.109085 24 6 0 3.935802 -0.567075 0.504064 25 6 0 -2.635846 3.752551 -0.368679 26 6 0 5.120700 -0.612677 1.253619 27 6 0 3.993200 -0.111803 -0.821314 28 6 0 6.326427 -0.211294 0.702669 29 6 0 5.194624 0.291257 -1.382643 30 6 0 6.371499 0.245304 -0.622805 31 6 0 7.614124 0.659714 -1.195122 32 1 0 -1.539169 -2.019394 1.023181 33 1 0 -0.350881 1.020546 1.141930 34 1 0 -1.825742 0.413255 1.933566 35 1 0 -0.142110 -2.116926 -1.697055 36 1 0 -1.792075 -2.691353 -1.373495 37 1 0 -0.407297 -3.498349 -0.614853 38 1 0 -1.043317 1.214373 -1.337375 39 1 0 -2.808360 0.031746 -2.530126 40 1 0 -5.993345 -1.417628 0.971683 41 1 0 -5.213282 -0.341957 -3.116035 42 1 0 -3.514928 2.294114 2.278054 43 1 0 3.077212 -1.367822 3.210356 44 1 0 -2.648508 4.514074 -1.136229 45 1 0 5.107998 -0.972487 2.277390 46 1 0 3.076948 -0.079046 -1.400299 47 1 0 7.237922 -0.251416 1.289573 48 1 0 5.229519 0.643749 -2.408134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623874 4.273436 6.295121 0.000000 5 N 5.083536 3.605889 6.202111 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126956 4.786328 7 N 5.943741 4.734909 6.555642 2.780957 1.350842 8 N 7.164159 4.954518 6.384333 4.786940 2.190603 9 N 9.356669 12.831976 15.783015 9.531728 11.033011 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680471 2.958961 6.389108 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121493 6.391105 2.807659 5.025572 15 C 1.752094 4.146316 7.832276 3.027810 4.299474 16 C 5.225330 1.353957 3.590743 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745426 3.672218 18 C 2.539673 6.249369 9.971246 4.400670 5.636390 19 C 6.528652 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671748 21 C 5.965249 3.795991 6.095391 4.204368 1.343442 22 C 1.713746 5.999307 10.143447 5.147147 5.862903 23 C 7.489791 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624603 11.129420 5.190159 6.579002 25 C 7.083943 5.361425 6.620438 4.022214 2.088780 26 C 4.709848 8.715520 12.433824 6.560316 7.713661 27 C 4.973598 8.046743 11.068393 4.897755 6.640173 28 C 6.084225 9.987995 13.536792 7.477759 8.723331 29 C 6.292201 9.408166 12.289124 6.065202 7.786644 30 C 6.770533 10.305644 13.477214 7.270506 8.761480 31 C 8.196129 11.695014 14.736591 8.493713 9.994606 32 H 2.772038 2.352297 6.060888 3.302977 4.110726 33 H 3.292278 3.891148 7.444420 2.589354 2.073134 34 H 3.408388 2.301766 6.355289 3.353323 2.059409 35 H 4.377547 4.973272 6.953532 2.516183 5.183565 36 H 4.786381 3.942321 5.459471 3.088768 5.175385 37 H 3.819860 4.631929 7.073285 3.839014 5.939217 38 H 5.213677 4.605513 6.405971 0.977034 2.440562 39 H 6.462998 4.493011 4.499416 2.319490 3.869520 40 H 6.929778 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470594 42 H 5.868736 3.415428 6.113242 4.877755 2.132966 43 H 2.449010 6.808226 11.101778 6.192167 6.687865 44 H 8.019498 6.365048 7.119604 4.617957 3.129902 45 H 4.442809 8.692027 12.671434 7.061754 7.970891 46 H 4.898035 7.424195 10.143895 3.962519 5.976723 47 H 6.786612 10.847462 14.530948 8.518960 9.634303 48 H 7.114955 9.884698 12.409023 6.215312 8.084490 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609534 10.634254 12.619144 0.000000 10 C 3.223550 2.977719 4.496188 10.363224 0.000000 11 C 2.493974 4.455579 5.939487 10.043631 1.562500 12 C 3.558387 2.426513 3.608685 10.387104 1.547112 13 C 4.667686 3.429262 4.403601 11.811608 1.535048 14 C 3.024193 5.381472 7.022434 10.093710 2.551651 15 C 1.297229 4.886513 6.488279 8.869278 2.556516 16 C 5.517532 4.309028 4.669801 12.910735 2.578575 17 C 5.497028 3.725156 4.736833 12.209907 2.547212 18 C 1.376750 5.972374 7.734900 6.866382 4.435156 19 C 6.848783 5.234991 5.222382 14.210224 3.868332 20 C 6.832542 4.752536 5.280442 13.565736 3.843193 21 C 6.033060 2.198800 1.322379 12.217589 3.600858 22 C 2.313936 6.467525 7.934235 7.778902 4.814400 23 C 7.394418 5.396466 5.486751 14.486445 4.333887 24 C 2.451910 6.674425 8.569328 5.396372 5.539183 25 C 6.379871 1.324081 1.352869 11.665252 4.125837 26 C 3.741736 7.859422 9.644485 4.833329 6.831503 27 C 2.825744 6.459721 8.534849 4.836369 5.589067 28 C 4.875514 8.708204 10.559740 3.510786 7.926299 29 C 4.210824 7.464010 9.553132 3.513665 6.879906 30 C 5.069505 8.536794 10.523250 2.592375 7.953557 31 C 6.464841 9.663498 11.654141 1.162900 9.269887 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931741 2.727349 4.165239 9.403434 2.158223 34 H 4.035027 3.302301 3.920739 11.067068 2.193609 35 H 2.790005 5.280797 7.162726 9.304268 2.824953 36 H 4.061026 5.508384 6.979657 11.054961 2.766180 37 H 3.260367 6.386676 7.983230 10.143533 3.501704 38 H 3.771067 1.927693 4.060082 9.676658 1.934086 39 H 5.267570 3.577579 4.978974 11.507546 2.704053 40 H 7.580475 6.066831 5.770923 15.048756 4.731674 41 H 7.575997 5.333838 5.874454 13.979524 4.713006 42 H 6.384540 3.228064 2.150396 12.828783 4.008292 43 H 3.357448 7.326757 8.676281 7.751876 5.834319 44 H 7.085311 2.103133 2.148642 11.821498 4.961085 45 H 4.105511 8.282489 9.911841 5.634794 7.129398 46 H 2.441780 5.708313 7.866334 5.657899 4.799467 47 H 5.843156 9.662269 11.438423 3.490120 8.908812 48 H 4.840438 7.591877 9.740683 3.495448 7.202470 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078118 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430589 5.906456 4.277754 2.220352 19 C 4.441622 4.406378 2.451469 4.858862 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167718 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543373 7.039904 5.328389 3.582639 25 C 5.643584 3.476210 4.234974 6.569863 6.144497 26 C 6.169196 6.689503 8.337942 6.600725 4.730887 27 C 5.212646 5.777993 7.045883 5.373689 4.116126 28 C 7.358905 7.810953 9.438491 7.674814 5.977202 29 C 6.574463 7.043230 8.314344 6.644265 5.501767 30 C 7.539533 7.971571 9.434572 7.699986 6.305959 31 C 8.913910 9.291636 10.732737 9.006057 7.716909 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745174 39 H 3.748193 3.875577 2.128540 3.623738 4.939887 40 H 5.154346 5.089975 3.427464 5.639893 6.465346 41 H 5.621764 5.719647 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923202 6.399905 5.613215 43 H 4.949478 5.453523 7.193321 5.796519 3.499383 44 H 6.491990 4.459096 5.035333 7.285576 6.982859 45 H 6.358063 6.876997 8.610093 6.906352 4.863034 46 H 4.554664 5.167853 6.194174 4.613976 3.703122 47 H 8.300483 8.719269 10.425318 8.649512 6.876044 48 H 7.036410 7.468432 8.560278 6.974932 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749317 4.310698 6.805442 4.513110 4.996269 22 C 6.654342 7.295804 1.373546 8.005632 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797607 1.470274 9.262299 9.166514 25 C 4.891066 4.357390 7.234407 5.566050 5.089742 26 C 9.125707 9.157973 2.511752 10.491466 10.523045 27 C 8.103122 7.571869 2.480184 9.406869 8.945054 28 C 10.318572 10.149670 3.780783 11.677294 11.528206 29 C 9.422743 8.738924 3.760231 10.709529 10.101960 30 C 10.458640 9.968726 4.274034 11.783286 11.343955 31 C 11.803156 11.185470 5.703489 13.113489 12.551173 32 H 2.739083 3.840408 4.309393 3.964938 4.806068 33 H 4.138074 4.493651 3.601884 5.471381 5.750681 34 H 2.892993 4.130120 4.760256 4.172763 5.125797 35 H 4.573132 3.844171 4.086318 5.594151 4.999561 36 H 3.385465 2.992912 5.344237 4.165924 3.840260 37 H 4.555325 4.623508 4.298517 5.515393 5.570460 38 H 4.028241 2.921367 4.919089 5.086809 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673528 4.796429 7.078574 4.364081 5.360505 43 H 7.572297 8.335507 2.219037 8.912428 9.585644 44 H 5.780115 4.911283 7.940747 6.351337 5.550899 45 H 9.253181 9.552979 2.745353 10.620586 10.891496 46 H 7.335050 6.607437 2.664309 8.594661 7.969993 47 H 11.252820 11.181901 4.657736 12.619986 12.558916 48 H 9.759424 8.818161 4.628111 10.992010 10.148718 21 22 23 24 25 21 C 0.000000 22 C 6.867503 0.000000 23 C 5.063315 8.846821 0.000000 24 C 7.786012 2.540563 9.801303 0.000000 25 C 2.087619 7.659419 5.630178 7.912484 0.000000 26 C 8.847600 3.033576 11.104907 1.402817 9.047158 27 C 7.918462 3.774906 9.755227 1.402566 7.686505 28 C 9.873868 4.416549 12.207276 2.425100 9.858103 29 C 9.047770 4.958020 10.988546 2.425083 8.621191 30 C 9.970239 5.223013 12.161126 2.804000 9.669417 31 C 11.190917 6.628981 13.430967 4.233474 10.738275 32 H 4.946819 4.215609 4.831421 5.688060 6.037825 33 H 3.207409 3.818869 6.134439 4.615524 3.868703 34 H 2.649753 4.587628 5.116980 6.016636 4.136121 35 H 6.394348 4.860309 5.746448 4.886341 6.514143 36 H 6.149230 5.780916 4.332973 6.391116 6.576132 37 H 7.005728 4.634506 5.942483 5.357877 7.589637 38 H 3.681414 5.662937 5.141184 5.599650 3.149106 39 H 4.699356 7.278291 3.375277 7.419475 4.306507 40 H 5.019331 8.504633 2.161953 9.976476 6.308735 41 H 5.786038 9.433601 2.144037 9.841825 5.563824 42 H 1.081225 6.933365 5.151055 8.175990 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465621 44 H 3.132855 8.480298 6.223482 8.477132 1.081300 45 H 9.022506 2.738774 11.351462 2.164044 9.449592 46 H 7.295176 4.034306 8.845755 2.145320 6.955674 47 H 10.738610 5.079314 13.199933 3.408909 10.782989 48 H 9.357019 5.899338 11.139336 3.408915 8.699885 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810713 6.135811 8.077101 7.514723 8.391472 33 H 5.711224 4.899753 6.804176 6.136607 6.993260 34 H 7.054638 6.459499 8.268194 7.765157 8.588248 35 H 6.218232 4.678486 7.157659 5.863355 7.011509 36 H 7.681736 6.358332 8.739063 7.596710 8.708125 37 H 6.509764 5.556590 7.608129 6.806770 7.743841 38 H 6.931555 5.233695 7.778652 6.306036 7.511937 39 H 8.809199 7.014404 9.693006 8.088993 9.378341 40 H 11.146722 10.229912 12.381615 11.560008 12.577643 41 H 11.223116 9.490944 12.155840 10.570246 11.864578 42 H 9.169131 8.471511 10.276730 9.657558 10.504953 43 H 2.928294 4.320993 4.264206 5.322745 5.305434 44 H 9.610179 8.100011 10.308254 8.911095 9.992323 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308629 3.266093 0.000000 34 H 9.947890 2.613180 1.780647 0.000000 35 H 8.253535 3.059570 4.236408 4.734748 0.000000 36 H 9.986894 2.501909 4.709841 4.536120 1.776806 37 H 9.053695 2.480242 4.848699 4.879250 1.774771 38 H 8.676357 4.034271 2.581471 3.457316 3.469740 39 H 10.526384 4.294649 4.527794 4.586462 3.524158 40 H 13.934619 4.494936 6.149071 4.652555 6.469013 41 H 13.009058 5.783252 6.605272 6.127336 5.557049 42 H 11.772426 4.907614 3.594989 2.551402 6.828958 43 H 6.640988 5.149685 4.662028 5.370417 5.916745 44 H 10.962718 6.969927 4.761705 5.188189 7.111028 45 H 4.582913 6.844990 5.921217 7.079212 6.683531 46 H 4.601503 5.562980 4.407045 5.949234 3.821434 47 H 2.673087 8.957346 7.696078 9.110791 8.177099 48 H 2.675443 8.042475 6.624636 8.287352 6.081231 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810022 0.000000 39 H 3.128243 4.679204 2.436521 0.000000 40 H 4.977239 6.168503 6.063164 4.950504 0.000000 41 H 4.501196 6.270264 4.793162 2.503316 4.298256 42 H 6.415366 7.181846 4.510657 5.360610 4.650396 43 H 6.817139 5.595817 6.657954 8.339777 9.342866 44 H 7.260024 8.336293 3.674932 4.696782 7.128557 45 H 7.993401 6.720381 7.462410 9.316083 11.186726 46 H 5.525600 4.944544 4.318967 5.993800 9.470392 47 H 9.725537 8.521666 8.810693 10.751654 13.286366 48 H 7.841950 7.221255 6.389101 8.062067 11.900636 41 42 43 44 45 41 H 0.000000 42 H 6.239348 0.000000 43 H 10.478927 7.598373 0.000000 44 H 5.837699 4.163681 9.288346 0.000000 45 H 11.662564 9.220929 2.269539 10.095471 0.000000 46 H 8.469993 7.912964 4.787388 7.344885 4.295206 47 H 13.207954 11.094170 4.716702 11.239925 2.456075 48 H 10.513079 10.057307 6.343996 8.869074 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380026318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3150. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2416 752. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3150. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3056 1942. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000052 -0.000000481 -0.000000586 2 9 0.000000141 -0.000000825 -0.000000254 3 9 -0.000000024 0.000000158 -0.000000186 4 8 0.000000027 0.000000424 0.000000148 5 7 -0.000000280 -0.000000381 0.000000713 6 7 -0.000000113 0.000000218 -0.000000326 7 7 0.000000198 0.000000380 0.000001461 8 7 0.000000209 -0.000000132 0.000001860 9 7 -0.000000177 0.000001019 0.000000185 10 6 0.000000017 -0.000000049 0.000000033 11 6 0.000000138 -0.000000192 -0.000000522 12 6 0.000000017 -0.000000522 0.000000347 13 6 -0.000000028 -0.000000016 -0.000000003 14 6 0.000000041 0.000000313 -0.000000886 15 6 0.000000140 -0.000000600 -0.000000564 16 6 0.000000091 -0.000000369 -0.000000164 17 6 -0.000000067 0.000000491 -0.000000004 18 6 0.000000104 -0.000000188 -0.000000352 19 6 -0.000000050 -0.000000347 -0.000000310 20 6 -0.000000082 0.000000526 -0.000000007 21 6 -0.000000185 -0.000000846 0.000001007 22 6 0.000000128 -0.000001073 -0.000000524 23 6 0.000000115 0.000000116 -0.000000040 24 6 0.000000034 0.000000049 -0.000000329 25 6 -0.000000648 -0.000000473 0.000001002 26 6 0.000000172 -0.000000183 -0.000000346 27 6 0.000000031 0.000000531 -0.000000177 28 6 0.000000019 0.000000108 -0.000000394 29 6 0.000000077 0.000000763 0.000000080 30 6 -0.000000052 0.000000540 -0.000000041 31 6 -0.000000150 0.000000782 0.000000103 32 1 0.000000113 -0.000000448 -0.000000646 33 1 -0.000000009 -0.000000456 0.000000435 34 1 0.000000010 -0.000000826 0.000000258 35 1 0.000000059 0.000000609 -0.000000753 36 1 0.000000100 0.000000400 -0.000000914 37 1 0.000000158 0.000000210 -0.000001252 38 1 -0.000000075 0.000000456 0.000000493 39 1 -0.000000092 0.000000777 0.000000128 40 1 0.000000124 -0.000000661 -0.000000302 41 1 -0.000000064 0.000000883 0.000000065 42 1 -0.000000079 -0.000001004 0.000000982 43 1 0.000000187 -0.000001065 -0.000000556 44 1 -0.000000273 0.000000323 0.000001786 45 1 0.000000113 -0.000000627 -0.000000446 46 1 -0.000000061 0.000000685 -0.000000091 47 1 0.000000021 -0.000000139 -0.000000263 48 1 -0.000000126 0.000001143 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001860 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000063 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= 2.68D-11 DEPred=-1.71D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.01187567D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 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 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.647659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735703 2.573464 2 9 0 -3.567712 -1.080804 1.756221 3 9 0 -7.015166 -1.102657 -1.407331 4 8 0 -0.869542 0.254838 -1.276630 5 7 0 -2.101416 2.039942 0.701056 6 7 0 1.542117 -1.029965 0.243577 7 7 0 -1.792109 2.733225 -0.416290 8 7 0 -3.458189 3.759792 0.705539 9 7 0 8.625539 0.996964 -1.659495 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890934 -1.577607 0.259575 12 6 0 -1.412766 0.801642 1.002531 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803683 -2.531193 -0.935096 15 6 0 0.471256 -1.400485 0.875064 16 6 0 -3.968249 -0.876546 0.479096 17 6 0 -3.517116 -0.278012 -1.770391 18 6 0 2.642941 -0.980765 1.068929 19 6 0 -5.306170 -1.098203 0.197460 20 6 0 -4.851313 -0.488161 -2.104647 21 6 0 -3.097136 2.664159 1.352001 22 6 0 2.394492 -1.330949 2.373640 23 6 0 -5.726275 -0.895031 -1.109084 24 6 0 3.935804 -0.567073 0.504065 25 6 0 -2.635854 3.752548 -0.368691 26 6 0 5.120707 -0.612711 1.253608 27 6 0 3.993196 -0.111770 -0.821302 28 6 0 6.326435 -0.211331 0.702658 29 6 0 5.194621 0.291286 -1.382632 30 6 0 6.371502 0.245299 -0.622805 31 6 0 7.614128 0.659704 -1.195124 32 1 0 -1.539167 -2.019390 1.023185 33 1 0 -0.350886 1.020551 1.141931 34 1 0 -1.825748 0.413260 1.933565 35 1 0 -0.142107 -2.116924 -1.697050 36 1 0 -1.792070 -2.691356 -1.373489 37 1 0 -0.407289 -3.498345 -0.614846 38 1 0 -1.043316 1.214373 -1.337376 39 1 0 -2.808361 0.031745 -2.530126 40 1 0 -5.993342 -1.417636 0.971685 41 1 0 -5.213283 -0.341963 -3.116034 42 1 0 -3.514936 2.294118 2.278046 43 1 0 3.077212 -1.367803 3.210362 44 1 0 -2.648516 4.514069 -1.136242 45 1 0 5.108010 -0.972550 2.277369 46 1 0 3.076940 -0.078986 -1.400279 47 1 0 7.237935 -0.251482 1.289552 48 1 0 5.229513 0.643804 -2.408115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434415 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623868 4.273435 6.295123 0.000000 5 N 5.083524 3.605891 6.202109 2.935192 0.000000 6 N 2.562773 5.329261 8.715381 3.126955 4.786329 7 N 5.943729 4.734912 6.555645 2.780956 1.350842 8 N 7.164147 4.954523 6.384333 4.786940 2.190602 9 N 9.356668 12.831976 15.783018 9.531731 11.033021 10 C 3.868394 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364776 2.391283 3.840160 12 C 3.680460 2.958960 6.389106 2.405964 1.448624 13 C 5.015972 2.373148 4.138111 2.419065 2.917139 14 C 3.915310 4.121489 6.391106 2.807659 5.025572 15 C 1.752095 4.146312 7.832276 3.027808 4.299472 16 C 5.225325 1.353957 3.590743 3.736923 3.469904 17 C 6.255215 3.617185 3.612230 2.745429 3.672215 18 C 2.539673 6.249367 9.971246 4.400669 5.636392 19 C 6.528647 2.335011 2.344363 4.866964 4.513537 20 C 7.397159 4.111588 2.355019 4.134267 4.671745 21 C 5.965237 3.795995 6.095389 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147145 5.862903 23 C 7.489787 3.592197 1.339141 4.993809 5.003026 24 C 3.981609 7.624602 11.129421 5.190159 6.579008 25 C 7.083931 5.361427 6.620435 4.022212 2.088780 26 C 4.709849 8.715524 12.433827 6.560322 7.713686 27 C 4.973598 8.046738 11.068393 4.897749 6.640160 28 C 6.084225 9.987999 13.536796 7.477765 8.723354 29 C 6.292200 9.408162 12.289124 6.065198 7.786636 30 C 6.770533 10.305644 13.477216 7.270508 8.761489 31 C 8.196128 11.695014 14.736593 8.493716 9.994616 32 H 2.772039 2.352293 6.060888 3.302977 4.110726 33 H 3.292265 3.891146 7.444419 2.589355 2.073134 34 H 3.408379 2.301764 6.355285 3.353323 2.059409 35 H 4.377552 4.973268 6.953532 2.516181 5.183564 36 H 4.786385 3.942318 5.459473 3.088770 5.175385 37 H 3.819868 4.631927 7.073288 3.839013 5.939216 38 H 5.213668 4.605514 6.405974 0.977035 2.440562 39 H 6.462997 4.493011 4.499415 2.319493 3.869517 40 H 6.929772 2.571504 2.608266 5.839984 5.212981 41 H 8.352813 5.195446 2.597134 4.754752 5.470591 42 H 5.868726 3.415433 6.113238 4.877755 2.132966 43 H 2.449011 6.808223 11.101778 6.192166 6.687864 44 H 8.019487 6.365051 7.119602 4.617955 3.129902 45 H 4.442810 8.692034 12.671438 7.061764 7.970928 46 H 4.898034 7.424186 10.143893 3.962505 5.976691 47 H 6.786613 10.847468 14.530952 8.518969 9.634336 48 H 7.114954 9.884692 12.409023 6.215305 8.084470 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609533 10.634263 12.619155 0.000000 10 C 3.223550 2.977720 4.496188 10.363227 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387112 1.547111 13 C 4.667686 3.429264 4.403602 11.811611 1.535048 14 C 3.024191 5.381472 7.022434 10.093705 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517530 4.309031 4.669804 12.910736 2.578574 17 C 5.497030 3.725156 4.736831 12.209911 2.547213 18 C 1.376750 5.972375 7.734902 6.866381 4.435157 19 C 6.848782 5.234994 5.222385 14.210226 3.868332 20 C 6.832543 4.752537 5.280440 13.565740 3.843193 21 C 6.033061 2.198800 1.322379 12.217601 3.600858 22 C 2.313937 6.467523 7.934235 7.778901 4.814400 23 C 7.394418 5.396468 5.486752 14.486447 4.333887 24 C 2.451910 6.674429 8.569333 5.396371 5.539185 25 C 6.379870 1.324081 1.352869 11.665265 4.125835 26 C 3.741734 7.859445 9.644513 4.833329 6.831511 27 C 2.825746 6.459705 8.534833 4.836368 5.589063 28 C 4.875512 8.708227 10.559768 3.510786 7.926306 29 C 4.210825 7.463998 9.553120 3.513664 6.879904 30 C 5.069505 8.536801 10.523259 2.592375 7.953560 31 C 6.464841 9.663507 11.654152 1.162900 9.269890 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931742 2.727349 4.165239 9.403443 2.158223 34 H 4.035030 3.302301 3.920739 11.067077 2.193609 35 H 2.790004 5.280795 7.162725 9.304264 2.824951 36 H 4.061025 5.508386 6.979658 11.054957 2.766180 37 H 3.260364 6.386675 7.983231 10.143524 3.501704 38 H 3.771065 1.927693 4.060082 9.676662 1.934087 39 H 5.267573 3.577579 4.978970 11.507551 2.704054 40 H 7.580472 6.066835 5.770928 15.048757 4.731673 41 H 7.575999 5.333838 5.874451 13.979529 4.713006 42 H 6.384542 3.228064 2.150396 12.828795 4.008292 43 H 3.357448 7.326753 8.676280 7.751875 5.834318 44 H 7.085310 2.103133 2.148642 11.821512 4.961084 45 H 4.105508 8.282524 9.911886 5.634794 7.129409 46 H 2.441784 5.708275 7.866295 5.657898 4.799456 47 H 5.843154 9.662302 11.438464 3.490120 8.908822 48 H 4.840440 7.591852 9.740656 3.495447 7.202465 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739308 4.810587 2.442033 4.682428 6.167719 21 C 4.904416 2.535390 3.620228 6.122288 5.429754 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543378 7.039906 5.328385 3.582639 25 C 5.643582 3.476210 4.234972 6.569860 6.144495 26 C 6.169194 6.689522 8.337948 6.600712 4.730886 27 C 5.212648 5.777985 7.045881 5.373696 4.116128 28 C 7.358903 7.810971 9.438497 7.674802 5.977201 29 C 6.574464 7.043225 8.314343 6.644270 5.501768 30 C 7.539533 7.971578 9.434574 7.699982 6.305959 31 C 8.913910 9.291644 10.732740 9.006053 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018023 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745171 39 H 3.748196 3.875577 2.128540 3.623742 4.939888 40 H 5.154344 5.089973 3.427464 5.639891 6.465343 41 H 5.621766 5.719645 3.427543 5.384588 7.025903 42 H 5.094101 2.876377 3.923201 6.399906 5.613215 43 H 4.949479 5.453522 7.193321 5.796520 3.499384 44 H 6.491989 4.459096 5.035331 7.285573 6.982857 45 H 6.358059 6.877026 8.610101 6.906331 4.863031 46 H 4.554668 5.167830 6.194167 4.613995 3.703125 47 H 8.300480 8.719294 10.425326 8.649495 6.876042 48 H 7.036412 7.468419 8.560274 6.974944 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819230 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749318 4.310694 6.805445 4.513110 4.996265 22 C 6.654341 7.295805 1.373546 8.005631 8.559616 23 C 2.369242 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797610 1.470274 9.262299 9.166516 25 C 4.891066 4.357385 7.234409 5.566049 5.089736 26 C 9.125712 9.157979 2.511752 10.491469 10.523050 27 C 8.103119 7.571868 2.480184 9.406867 8.945054 28 C 10.318577 10.149676 3.780782 11.677298 11.528211 29 C 9.422741 8.738925 3.760231 10.709528 10.101962 30 C 10.458641 9.968730 4.274034 11.783288 11.343959 31 C 11.803158 11.185474 5.703488 13.113491 12.551177 32 H 2.739081 3.840409 4.309393 3.964936 4.806069 33 H 4.138073 4.493651 3.601887 5.471379 5.750680 34 H 2.892990 4.130118 4.760260 4.172760 5.125793 35 H 4.573129 3.844172 4.086317 5.594149 4.999562 36 H 3.385464 2.992916 5.344235 4.165924 3.840264 37 H 4.555325 4.623511 4.298512 5.515393 5.570464 38 H 4.028243 2.921369 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924250 3.399966 1.084112 42 H 3.673530 4.796426 7.078578 4.364081 5.360501 43 H 7.572296 8.335508 2.219037 8.912427 9.585645 44 H 5.780116 4.911278 7.940749 6.351338 5.550894 45 H 9.253188 9.552986 2.745353 10.620591 10.891501 46 H 7.335042 6.607433 2.664310 8.594656 7.969991 47 H 11.252827 11.181909 4.657736 12.619992 12.558922 48 H 9.759420 8.818160 4.628111 10.992007 10.148718 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063313 8.846821 0.000000 24 C 7.786019 2.540563 9.801304 0.000000 25 C 2.087619 7.659419 5.630175 7.912491 0.000000 26 C 8.847628 3.033577 11.104911 1.402817 9.047187 27 C 7.918449 3.774905 9.755226 1.402566 7.686489 28 C 9.873895 4.416549 12.207280 2.425100 9.858132 29 C 9.047761 4.958019 10.988546 2.425083 8.621180 30 C 9.970249 5.223012 12.161128 2.803999 9.669428 31 C 11.190928 6.628980 13.430970 4.233473 10.738287 32 H 4.946819 4.215609 4.831420 5.688059 6.037823 33 H 3.207409 3.818868 6.134438 4.615531 3.868704 34 H 2.649753 4.587630 5.116976 6.016643 4.136121 35 H 6.394346 4.860310 5.746447 4.886339 6.514139 36 H 6.149230 5.780916 4.332974 6.391113 6.576130 37 H 7.005728 4.634504 5.942485 5.357870 7.589634 38 H 3.681413 5.662935 5.141187 5.599651 3.149105 39 H 4.699352 7.278293 3.375277 7.419479 4.306500 40 H 5.019332 8.504631 2.161953 9.976475 6.308735 41 H 5.786033 9.433602 2.144037 9.841828 5.563817 42 H 1.081225 6.933368 5.151052 8.175998 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465620 44 H 3.132855 8.480297 6.223480 8.477138 1.081300 45 H 9.022549 2.738777 11.351467 2.164044 9.449636 46 H 7.295143 4.034304 8.845752 2.145321 6.955634 47 H 10.738649 5.079315 13.199938 3.408909 10.783031 48 H 9.356997 5.899337 11.139334 3.408914 8.699858 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514724 8.391471 33 H 5.711247 4.899743 6.804198 6.136602 6.993269 34 H 7.054658 6.459493 8.268212 7.765154 8.588256 35 H 6.218220 4.678495 7.157648 5.863361 7.011505 36 H 7.681725 6.358340 8.739052 7.596715 8.708121 37 H 6.509742 5.556598 7.608109 6.806775 7.743832 38 H 6.931568 5.233684 7.778664 6.306029 7.511941 39 H 8.809206 7.014404 9.693013 8.088994 9.378346 40 H 11.146725 10.229909 12.381618 11.560006 12.577644 41 H 11.223120 9.490945 12.155845 10.570248 11.864582 42 H 9.169159 8.471500 10.276756 9.657550 10.504964 43 H 2.928297 4.320990 4.264207 5.322742 5.305433 44 H 9.610208 8.099994 10.308284 8.911083 9.992334 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308639 3.266092 0.000000 34 H 9.947898 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236408 4.734748 0.000000 36 H 9.986890 2.501908 4.709841 4.536120 1.776806 37 H 9.053686 2.480243 4.848698 4.879250 1.774771 38 H 8.676361 4.034271 2.581471 3.457317 3.469738 39 H 10.526388 4.294651 4.527795 4.586461 3.524160 40 H 13.934620 4.494934 6.149069 4.652551 6.469011 41 H 13.009062 5.783253 6.605272 6.127333 5.557052 42 H 11.772438 4.907615 3.594989 2.551402 6.828957 43 H 6.640986 5.149686 4.662026 5.370419 5.916746 44 H 10.962730 6.969926 4.761707 5.188189 7.111024 45 H 4.582913 6.844985 5.921251 7.079242 6.683512 46 H 4.601502 5.562984 4.407018 5.949216 3.821456 47 H 2.673087 8.957342 7.696107 9.110817 8.177083 48 H 2.675442 8.042478 6.624621 8.287342 6.081244 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128248 4.679208 2.436524 0.000000 40 H 4.977237 6.168502 6.063167 4.950504 0.000000 41 H 4.501200 6.270269 4.793165 2.503316 4.298257 42 H 6.415366 7.181847 4.510658 5.360606 4.650397 43 H 6.817139 5.595817 6.657950 8.339778 9.342863 44 H 7.260023 8.336291 3.674930 4.696775 7.128559 45 H 7.993382 6.720347 7.462428 9.316091 11.186729 46 H 5.525618 4.944570 4.318941 5.993796 9.470386 47 H 9.725522 8.521637 8.810710 10.751662 13.286371 48 H 7.841961 7.221270 6.389086 8.062067 11.900632 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478928 7.598374 0.000000 44 H 5.837693 4.163681 9.288344 0.000000 45 H 11.662569 9.220972 2.269546 10.095515 0.000000 46 H 8.469993 7.912935 4.787385 7.344843 4.295206 47 H 13.207960 11.094208 4.716705 11.239968 2.456075 48 H 10.513081 10.057287 6.343992 8.869044 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740794 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382248012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2009. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1530. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2724 1529. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000228 -0.000001379 -0.000000556 2 9 0.000000062 -0.000000843 -0.000000228 3 9 0.000000035 0.000000164 -0.000000151 4 8 -0.000000127 0.000000413 0.000000162 5 7 0.000000090 -0.000000409 0.000001046 6 7 0.000000326 -0.000000255 -0.000000382 7 7 -0.000000460 -0.000000252 0.000000635 8 7 -0.000000497 -0.000000823 0.000001149 9 7 0.000000045 0.000001085 0.000000095 10 6 -0.000000038 -0.000000008 -0.000000070 11 6 -0.000000021 -0.000000107 -0.000000559 12 6 -0.000000050 -0.000000375 0.000000364 13 6 0.000000027 0.000000056 -0.000000107 14 6 0.000000156 0.000000287 -0.000000877 15 6 0.000000149 0.000000038 -0.000000490 16 6 0.000000029 -0.000000377 -0.000000230 17 6 -0.000000001 0.000000448 0.000000101 18 6 -0.000000077 -0.000000341 -0.000000536 19 6 0.000000166 -0.000000344 -0.000000093 20 6 0.000000018 0.000000534 -0.000000006 21 6 -0.000000064 -0.000000361 0.000001191 22 6 0.000000203 -0.000000414 -0.000000579 23 6 -0.000000104 0.000000122 -0.000000246 24 6 0.000000080 -0.000000037 -0.000000208 25 6 0.000000167 0.000000526 0.000002068 26 6 -0.000000087 -0.000000228 -0.000000366 27 6 -0.000000093 0.000000448 -0.000000020 28 6 0.000000019 0.000000011 -0.000000083 29 6 -0.000000150 0.000000768 -0.000000071 30 6 0.000000068 0.000000575 -0.000000104 31 6 -0.000000213 0.000000782 0.000000115 32 1 0.000000127 -0.000000480 -0.000000657 33 1 -0.000000004 -0.000000421 0.000000415 34 1 0.000000039 -0.000000803 0.000000252 35 1 0.000000040 0.000000617 -0.000000710 36 1 0.000000086 0.000000427 -0.000000887 37 1 0.000000147 0.000000199 -0.000001224 38 1 -0.000000131 0.000000420 0.000000540 39 1 -0.000000072 0.000000793 0.000000135 40 1 0.000000057 -0.000000668 -0.000000322 41 1 -0.000000093 0.000000879 0.000000059 42 1 -0.000000022 -0.000001043 0.000000976 43 1 0.000000105 -0.000001000 -0.000000565 44 1 -0.000000243 0.000000217 0.000001770 45 1 0.000000108 -0.000000539 -0.000000513 46 1 0.000000005 0.000000647 -0.000000060 47 1 0.000000054 -0.000000092 -0.000000274 48 1 -0.000000090 0.000001142 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000510 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 0.000000069 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -3.27D-11 DEPred=-1.65D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.09078767D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 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D103 0.00506 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00001 -0.00001 -3.12797 D105 3.13657 -0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13934 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.754977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735726 2.573455 2 9 0 -3.567715 -1.080802 1.756221 3 9 0 -7.015167 -1.102648 -1.407333 4 8 0 -0.869542 0.254839 -1.276630 5 7 0 -2.101412 2.039940 0.701062 6 7 0 1.542117 -1.029972 0.243573 7 7 0 -1.792108 2.733225 -0.416284 8 7 0 -3.458185 3.759791 0.705551 9 7 0 8.625537 0.996972 -1.659493 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890935 -1.577610 0.259571 12 6 0 -1.412762 0.801639 1.002533 13 6 0 -3.035296 -0.462271 -0.472183 14 6 0 -0.803687 -2.531193 -0.935103 15 6 0 0.471256 -1.400493 0.875059 16 6 0 -3.968251 -0.876543 0.479095 17 6 0 -3.517115 -0.278008 -1.770391 18 6 0 2.642940 -0.980771 1.068925 19 6 0 -5.306172 -1.098198 0.197458 20 6 0 -4.851312 -0.488155 -2.104648 21 6 0 -3.097131 2.664156 1.352011 22 6 0 2.394492 -1.330960 2.373635 23 6 0 -5.726276 -0.895024 -1.109085 24 6 0 3.935803 -0.567075 0.504064 25 6 0 -2.635848 3.752552 -0.368677 26 6 0 5.120699 -0.612675 1.253619 27 6 0 3.993201 -0.111806 -0.821315 28 6 0 6.326427 -0.211293 0.702670 29 6 0 5.194626 0.291252 -1.382644 30 6 0 6.371500 0.245302 -0.622805 31 6 0 7.614126 0.659710 -1.195123 32 1 0 -1.539169 -2.019394 1.023180 33 1 0 -0.350881 1.020547 1.141931 34 1 0 -1.825742 0.413255 1.933567 35 1 0 -0.142110 -2.116924 -1.697056 36 1 0 -1.792074 -2.691352 -1.373496 37 1 0 -0.407295 -3.498347 -0.614854 38 1 0 -1.043318 1.214375 -1.337374 39 1 0 -2.808360 0.031748 -2.530126 40 1 0 -5.993345 -1.417630 0.971683 41 1 0 -5.213282 -0.341956 -3.116035 42 1 0 -3.514929 2.294112 2.278055 43 1 0 3.077212 -1.367818 3.210356 44 1 0 -2.648510 4.514075 -1.136227 45 1 0 5.107997 -0.972482 2.277392 46 1 0 3.076950 -0.079051 -1.400301 47 1 0 7.237922 -0.251413 1.289575 48 1 0 5.229522 0.643743 -2.408137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623873 4.273436 6.295121 0.000000 5 N 5.083534 3.605889 6.202110 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126956 4.786330 7 N 5.943739 4.734908 6.555642 2.780957 1.350842 8 N 7.164157 4.954518 6.384333 4.786940 2.190603 9 N 9.356668 12.831977 15.783016 9.531730 11.033015 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680469 2.958961 6.389108 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121493 6.391105 2.807659 5.025572 15 C 1.752095 4.146316 7.832277 3.027810 4.299474 16 C 5.225330 1.353957 3.590743 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745426 3.672218 18 C 2.539673 6.249369 9.971246 4.400670 5.636390 19 C 6.528651 2.335011 2.344363 4.866962 4.513537 20 C 7.397161 4.111588 2.355019 4.134265 4.671748 21 C 5.965246 3.795991 6.095391 4.204368 1.343442 22 C 1.713746 5.999307 10.143447 5.147146 5.862902 23 C 7.489790 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624604 11.129421 5.190159 6.579004 25 C 7.083941 5.361425 6.620438 4.022215 2.088780 26 C 4.709848 8.715520 12.433824 6.560316 7.713662 27 C 4.973598 8.046744 11.068394 4.897756 6.640177 28 C 6.084224 9.987996 13.536793 7.477759 8.723332 29 C 6.292201 9.408167 12.289125 6.065204 7.786649 30 C 6.770533 10.305645 13.477214 7.270508 8.761483 31 C 8.196129 11.695014 14.736592 8.493715 9.994609 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292276 3.891148 7.444420 2.589354 2.073134 34 H 3.408386 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973272 6.953532 2.516183 5.183565 36 H 4.786382 3.942321 5.459471 3.088768 5.175385 37 H 3.819862 4.631930 7.073285 3.839014 5.939217 38 H 5.213676 4.605513 6.405971 0.977034 2.440562 39 H 6.462997 4.493011 4.499416 2.319490 3.869520 40 H 6.929777 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754750 5.470594 42 H 5.868734 3.415428 6.113242 4.877755 2.132966 43 H 2.449010 6.808225 11.101778 6.192167 6.687863 44 H 8.019496 6.365048 7.119603 4.617957 3.129902 45 H 4.442809 8.692026 12.671434 7.061754 7.970889 46 H 4.898035 7.424197 10.143896 3.962522 5.976728 47 H 6.786612 10.847462 14.530948 8.518960 9.634303 48 H 7.114955 9.884700 12.409025 6.215315 8.084496 6 7 8 9 10 6 N 0.000000 7 N 5.070909 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609533 10.634259 12.619149 0.000000 10 C 3.223551 2.977719 4.496188 10.363226 0.000000 11 C 2.493974 4.455579 5.939488 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387107 1.547112 13 C 4.667687 3.429262 4.403601 11.811609 1.535048 14 C 3.024192 5.381472 7.022434 10.093709 2.551651 15 C 1.297229 4.886513 6.488279 8.869277 2.556516 16 C 5.517532 4.309028 4.669800 12.910736 2.578575 17 C 5.497029 3.725155 4.736833 12.209908 2.547212 18 C 1.376749 5.972375 7.734901 6.866381 4.435156 19 C 6.848784 5.234990 5.222381 14.210225 3.868332 20 C 6.832543 4.752535 5.280442 13.565737 3.843193 21 C 6.033062 2.198800 1.322379 12.217593 3.600858 22 C 2.313936 6.467524 7.934234 7.778902 4.814399 23 C 7.394418 5.396465 5.486751 14.486446 4.333887 24 C 2.451910 6.674427 8.569330 5.396371 5.539184 25 C 6.379872 1.324081 1.352869 11.665257 4.125837 26 C 3.741735 7.859423 9.644485 4.833329 6.831503 27 C 2.825744 6.459725 8.534854 4.836369 5.589068 28 C 4.875513 8.708206 10.559741 3.510786 7.926299 29 C 4.210824 7.464015 9.553138 3.513664 6.879908 30 C 5.069505 8.536797 10.523254 2.592375 7.953558 31 C 6.464841 9.663503 11.654146 1.162900 9.269888 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931742 2.727349 4.165240 9.403436 2.158223 34 H 4.035028 3.302301 3.920739 11.067070 2.193609 35 H 2.790005 5.280797 7.162726 9.304267 2.824953 36 H 4.061026 5.508384 6.979657 11.054960 2.766180 37 H 3.260366 6.386676 7.983230 10.143531 3.501704 38 H 3.771068 1.927693 4.060083 9.676661 1.934086 39 H 5.267571 3.577579 4.978974 11.507548 2.704053 40 H 7.580475 6.066831 5.770923 15.048757 4.731674 41 H 7.575998 5.333838 5.874454 13.979526 4.713006 42 H 6.384541 3.228064 2.150396 12.828787 4.008292 43 H 3.357448 7.326755 8.676280 7.751875 5.834318 44 H 7.085312 2.103133 2.148642 11.821504 4.961085 45 H 4.105511 8.282488 9.911839 5.634793 7.129397 46 H 2.441780 5.708320 7.866340 5.657899 4.799469 47 H 5.843156 9.662270 11.438424 3.490120 8.908812 48 H 4.840438 7.591884 9.740691 3.495448 7.202473 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078118 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430589 5.906456 4.277754 2.220352 19 C 4.441622 4.406378 2.451469 4.858862 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574176 6.191599 4.755697 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543374 7.039904 5.328388 3.582639 25 C 5.643584 3.476210 4.234974 6.569863 6.144497 26 C 6.169196 6.689503 8.337942 6.600725 4.730886 27 C 5.212647 5.777997 7.045885 5.373688 4.116126 28 C 7.358905 7.810954 9.438492 7.674814 5.977202 29 C 6.574463 7.043233 8.314346 6.644264 5.501767 30 C 7.539533 7.971573 9.434573 7.699985 6.305959 31 C 8.913910 9.291638 10.732738 9.006056 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112286 35 H 2.163327 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745174 39 H 3.748193 3.875577 2.128540 3.623738 4.939887 40 H 5.154346 5.089975 3.427464 5.639893 6.465346 41 H 5.621764 5.719647 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923202 6.399905 5.613215 43 H 4.949478 5.453521 7.193320 5.796520 3.499383 44 H 6.491990 4.459096 5.035333 7.285576 6.982859 45 H 6.358063 6.876996 8.610093 6.906352 4.863033 46 H 4.554664 5.167857 6.194176 4.613974 3.703122 47 H 8.300483 8.719269 10.425318 8.649512 6.876043 48 H 7.036410 7.468436 8.560280 6.974931 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749317 4.310698 6.805442 4.513110 4.996270 22 C 6.654342 7.295804 1.373545 8.005632 8.559615 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797608 1.470274 9.262299 9.166515 25 C 4.891066 4.357390 7.234408 5.566050 5.089742 26 C 9.125707 9.157974 2.511752 10.491466 10.523045 27 C 8.103123 7.571870 2.480184 9.406870 8.945055 28 C 10.318572 10.149670 3.780782 11.677294 11.528206 29 C 9.422745 8.738926 3.760231 10.709530 10.101962 30 C 10.458641 9.968727 4.274034 11.783287 11.343956 31 C 11.803157 11.185471 5.703488 13.113490 12.551174 32 H 2.739083 3.840408 4.309393 3.964938 4.806068 33 H 4.138074 4.493651 3.601884 5.471381 5.750681 34 H 2.892993 4.130120 4.760256 4.172763 5.125797 35 H 4.573132 3.844171 4.086318 5.594151 4.999561 36 H 3.385465 2.992912 5.344237 4.165924 3.840260 37 H 4.555325 4.623508 4.298516 5.515393 5.570460 38 H 4.028241 2.921367 4.919089 5.086809 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673528 4.796429 7.078574 4.364081 5.360506 43 H 7.572297 8.335507 2.219037 8.912428 9.585644 44 H 5.780115 4.911283 7.940748 6.351337 5.550899 45 H 9.253180 9.552978 2.745353 10.620586 10.891496 46 H 7.335052 6.607439 2.664309 8.594663 7.969995 47 H 11.252820 11.181901 4.657736 12.619986 12.558916 48 H 9.759426 8.818163 4.628111 10.992012 10.148720 21 22 23 24 25 21 C 0.000000 22 C 6.867502 0.000000 23 C 5.063315 8.846821 0.000000 24 C 7.786014 2.540563 9.801304 0.000000 25 C 2.087618 7.659418 5.630178 7.912486 0.000000 26 C 8.847601 3.033575 11.104907 1.402816 9.047159 27 C 7.918467 3.774906 9.755228 1.402566 7.686510 28 C 9.873869 4.416548 12.207276 2.425100 9.858104 29 C 9.047775 4.958020 10.988547 2.425083 8.621197 30 C 9.970242 5.223012 12.161126 2.804000 9.669421 31 C 11.190921 6.628980 13.430968 4.233473 10.738280 32 H 4.946819 4.215609 4.831421 5.688060 6.037825 33 H 3.207409 3.818868 6.134439 4.615525 3.868703 34 H 2.649754 4.587627 5.116980 6.016637 4.136121 35 H 6.394348 4.860310 5.746447 4.886341 6.514144 36 H 6.149230 5.780917 4.332972 6.391116 6.576132 37 H 7.005728 4.634506 5.942484 5.357876 7.589637 38 H 3.681414 5.662937 5.141184 5.599651 3.149107 39 H 4.699356 7.278290 3.375277 7.419476 4.306507 40 H 5.019331 8.504633 2.161953 9.976476 6.308734 41 H 5.786038 9.433601 2.144037 9.841826 5.563824 42 H 1.081225 6.933364 5.151055 8.175992 3.147224 43 H 7.604786 1.080540 9.817459 2.949981 8.465620 44 H 3.132855 8.480297 6.223481 8.477134 1.081300 45 H 9.022505 2.738773 11.351462 2.164044 9.449591 46 H 7.295182 4.034306 8.845757 2.145320 6.955681 47 H 10.738610 5.079313 13.199933 3.408909 10.782990 48 H 9.357025 5.899338 11.139337 3.408915 8.699893 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135811 8.077101 7.514723 8.391472 33 H 5.711224 4.899756 6.804177 6.136611 6.993262 34 H 7.054637 6.459502 8.268194 7.765160 8.588250 35 H 6.218232 4.678485 7.157659 5.863353 7.011508 36 H 7.681737 6.358331 8.739063 7.596709 8.708124 37 H 6.509764 5.556587 7.608128 6.806768 7.743839 38 H 6.931556 5.233698 7.778653 6.306040 7.511940 39 H 8.809199 7.014405 9.693006 8.088994 9.378343 40 H 11.146722 10.229913 12.381615 11.560009 12.577644 41 H 11.223116 9.490945 12.155840 10.570247 11.864579 42 H 9.169131 8.471515 10.276730 9.657563 10.504956 43 H 2.928293 4.320992 4.264205 5.322745 5.305433 44 H 9.610179 8.100017 10.308256 8.911102 9.992328 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084349 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308632 3.266093 0.000000 34 H 9.947891 2.613180 1.780647 0.000000 35 H 8.253534 3.059570 4.236408 4.734748 0.000000 36 H 9.986893 2.501909 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848699 4.879249 1.774771 38 H 8.676359 4.034271 2.581470 3.457316 3.469740 39 H 10.526385 4.294649 4.527794 4.586462 3.524157 40 H 13.934620 4.494936 6.149071 4.652555 6.469013 41 H 13.009059 5.783252 6.605272 6.127336 5.557049 42 H 11.772430 4.907614 3.594989 2.551402 6.828957 43 H 6.640987 5.149685 4.662027 5.370416 5.916746 44 H 10.962723 6.969927 4.761705 5.188189 7.111028 45 H 4.582913 6.844989 5.921215 7.079210 6.683532 46 H 4.601503 5.562980 4.407050 5.949238 3.821432 47 H 2.673087 8.957346 7.696078 9.110791 8.177100 48 H 2.675443 8.042475 6.624640 8.287356 6.081229 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810022 0.000000 39 H 3.128243 4.679204 2.436521 0.000000 40 H 4.977239 6.168503 6.063164 4.950504 0.000000 41 H 4.501196 6.270264 4.793162 2.503316 4.298256 42 H 6.415366 7.181846 4.510657 5.360610 4.650396 43 H 6.817139 5.595818 6.657953 8.339776 9.342865 44 H 7.260025 8.336293 3.674932 4.696782 7.128557 45 H 7.993402 6.720382 7.462409 9.316083 11.186725 46 H 5.525599 4.944541 4.318972 5.993802 9.470394 47 H 9.725538 8.521665 8.810694 10.751654 13.286366 48 H 7.841948 7.221252 6.389106 8.062070 11.900638 41 42 43 44 45 41 H 0.000000 42 H 6.239349 0.000000 43 H 10.478926 7.598371 0.000000 44 H 5.837699 4.163681 9.288344 0.000000 45 H 11.662564 9.220927 2.269538 10.095469 0.000000 46 H 8.469995 7.912969 4.787388 7.344892 4.295206 47 H 13.207955 11.094170 4.716701 11.239926 2.456075 48 H 10.513081 10.057313 6.343995 8.869082 4.957936 46 47 48 46 H 0.000000 47 H 4.957703 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379783227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3543 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3047. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000045 -0.000000464 -0.000000642 2 9 0.000000141 -0.000000816 -0.000000292 3 9 -0.000000001 0.000000163 -0.000000181 4 8 0.000000021 0.000000416 0.000000129 5 7 -0.000000285 -0.000000373 0.000000702 6 7 -0.000000137 0.000000224 -0.000000324 7 7 0.000000207 0.000000387 0.000001475 8 7 0.000000193 -0.000000085 0.000001874 9 7 -0.000000212 0.000001007 0.000000200 10 6 0.000000066 -0.000000053 0.000000078 11 6 0.000000148 -0.000000186 -0.000000485 12 6 0.000000020 -0.000000518 0.000000366 13 6 0.000000009 -0.000000009 0.000000010 14 6 0.000000047 0.000000309 -0.000000876 15 6 0.000000052 -0.000000627 -0.000000559 16 6 0.000000036 -0.000000402 -0.000000077 17 6 -0.000000100 0.000000497 -0.000000060 18 6 0.000000145 -0.000000184 -0.000000358 19 6 -0.000000046 -0.000000338 -0.000000342 20 6 -0.000000123 0.000000513 0.000000012 21 6 -0.000000172 -0.000000893 0.000001018 22 6 0.000000122 -0.000001090 -0.000000483 23 6 0.000000132 0.000000117 -0.000000034 24 6 -0.000000014 0.000000057 -0.000000356 25 6 -0.000000640 -0.000000512 0.000000981 26 6 0.000000187 -0.000000198 -0.000000308 27 6 0.000000039 0.000000539 -0.000000190 28 6 0.000000049 0.000000101 -0.000000352 29 6 0.000000024 0.000000760 0.000000059 30 6 -0.000000093 0.000000534 -0.000000043 31 6 -0.000000002 0.000000829 0.000000039 32 1 0.000000117 -0.000000440 -0.000000660 33 1 -0.000000035 -0.000000462 0.000000431 34 1 0.000000016 -0.000000821 0.000000236 35 1 0.000000067 0.000000614 -0.000000768 36 1 0.000000090 0.000000399 -0.000000920 37 1 0.000000157 0.000000207 -0.000001252 38 1 -0.000000078 0.000000468 0.000000489 39 1 -0.000000076 0.000000781 0.000000121 40 1 0.000000136 -0.000000657 -0.000000312 41 1 -0.000000058 0.000000885 0.000000065 42 1 -0.000000082 -0.000001002 0.000000984 43 1 0.000000201 -0.000001065 -0.000000541 44 1 -0.000000272 0.000000334 0.000001775 45 1 0.000000116 -0.000000634 -0.000000428 46 1 -0.000000071 0.000000684 -0.000000099 47 1 0.000000037 -0.000000139 -0.000000255 48 1 -0.000000122 0.000001145 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001874 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000066 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=-1.75D-11 R= 8.55D-01 Trust test= 8.55D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.07094922D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 -0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00001 -0.00001 0.00645 D2 3.12353 -0.00000 0.00000 -0.00001 -0.00001 3.12352 D3 -0.00457 0.00000 0.00000 0.00001 0.00001 -0.00456 D4 3.13224 0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00001 -0.00001 0.00073 D10 -0.99324 -0.00000 0.00000 -0.00000 -0.00000 -0.99325 D11 1.09057 -0.00000 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-0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.714742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741261 -1.735702 2.573463 2 9 0 -3.567712 -1.080804 1.756221 3 9 0 -7.015166 -1.102657 -1.407331 4 8 0 -0.869542 0.254838 -1.276630 5 7 0 -2.101416 2.039942 0.701056 6 7 0 1.542117 -1.029965 0.243577 7 7 0 -1.792109 2.733225 -0.416290 8 7 0 -3.458189 3.759792 0.705540 9 7 0 8.625540 0.996962 -1.659495 10 6 0 -1.554068 -0.222827 -0.148142 11 6 0 -0.890934 -1.577607 0.259574 12 6 0 -1.412766 0.801642 1.002531 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803683 -2.531192 -0.935097 15 6 0 0.471257 -1.400485 0.875064 16 6 0 -3.968249 -0.876546 0.479096 17 6 0 -3.517116 -0.278012 -1.770391 18 6 0 2.642941 -0.980764 1.068929 19 6 0 -5.306170 -1.098204 0.197459 20 6 0 -4.851313 -0.488161 -2.104647 21 6 0 -3.097137 2.664158 1.352002 22 6 0 2.394492 -1.330948 2.373640 23 6 0 -5.726275 -0.895031 -1.109084 24 6 0 3.935804 -0.567073 0.504065 25 6 0 -2.635855 3.752548 -0.368690 26 6 0 5.120707 -0.612710 1.253609 27 6 0 3.993197 -0.111771 -0.821302 28 6 0 6.326435 -0.211330 0.702658 29 6 0 5.194622 0.291284 -1.382632 30 6 0 6.371503 0.245298 -0.622805 31 6 0 7.614129 0.659703 -1.195123 32 1 0 -1.539167 -2.019390 1.023184 33 1 0 -0.350886 1.020551 1.141931 34 1 0 -1.825748 0.413259 1.933565 35 1 0 -0.142107 -2.116923 -1.697051 36 1 0 -1.792070 -2.691355 -1.373490 37 1 0 -0.407288 -3.498345 -0.614847 38 1 0 -1.043317 1.214374 -1.337376 39 1 0 -2.808362 0.031745 -2.530126 40 1 0 -5.993342 -1.417637 0.971685 41 1 0 -5.213283 -0.341963 -3.116034 42 1 0 -3.514937 2.294117 2.278047 43 1 0 3.077211 -1.367802 3.210361 44 1 0 -2.648517 4.514069 -1.136241 45 1 0 5.108009 -0.972547 2.277371 46 1 0 3.076941 -0.078989 -1.400280 47 1 0 7.237935 -0.251480 1.289553 48 1 0 5.229514 0.643800 -2.408116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434414 0.000000 3 F 8.741260 4.679047 0.000000 4 O 4.623868 4.273435 6.295123 0.000000 5 N 5.083524 3.605891 6.202109 2.935192 0.000000 6 N 2.562773 5.329262 8.715381 3.126955 4.786329 7 N 5.943728 4.734912 6.555644 2.780957 1.350842 8 N 7.164146 4.954523 6.384333 4.786940 2.190602 9 N 9.356668 12.831976 15.783018 9.531732 11.033023 10 C 3.868393 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364776 2.391283 3.840160 12 C 3.680459 2.958960 6.389106 2.405964 1.448624 13 C 5.015971 2.373148 4.138110 2.419065 2.917139 14 C 3.915310 4.121489 6.391106 2.807659 5.025572 15 C 1.752095 4.146312 7.832276 3.027808 4.299472 16 C 5.225325 1.353957 3.590743 3.736923 3.469904 17 C 6.255215 3.617185 3.612230 2.745429 3.672215 18 C 2.539673 6.249367 9.971246 4.400670 5.636392 19 C 6.528647 2.335011 2.344363 4.866964 4.513537 20 C 7.397159 4.111588 2.355019 4.134267 4.671745 21 C 5.965236 3.795995 6.095388 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147145 5.862902 23 C 7.489787 3.592197 1.339141 4.993809 5.003026 24 C 3.981609 7.624603 11.129422 5.190160 6.579009 25 C 7.083931 5.361427 6.620434 4.022212 2.088780 26 C 4.709849 8.715524 12.433827 6.560322 7.713685 27 C 4.973598 8.046738 11.068394 4.897750 6.640162 28 C 6.084225 9.987999 13.536796 7.477766 8.723354 29 C 6.292201 9.408162 12.289125 6.065199 7.786638 30 C 6.770533 10.305644 13.477216 7.270509 8.761490 31 C 8.196128 11.695014 14.736594 8.493717 9.994617 32 H 2.772039 2.352293 6.060888 3.302977 4.110726 33 H 3.292264 3.891146 7.444419 2.589355 2.073134 34 H 3.408378 2.301764 6.355285 3.353323 2.059409 35 H 4.377552 4.973268 6.953533 2.516181 5.183564 36 H 4.786385 3.942318 5.459473 3.088769 5.175385 37 H 3.819869 4.631927 7.073288 3.839013 5.939216 38 H 5.213668 4.605514 6.405974 0.977035 2.440562 39 H 6.462996 4.493011 4.499415 2.319493 3.869517 40 H 6.929772 2.571504 2.608266 5.839984 5.212981 41 H 8.352813 5.195446 2.597134 4.754752 5.470590 42 H 5.868725 3.415432 6.113238 4.877755 2.132966 43 H 2.449010 6.808223 11.101778 6.192166 6.687863 44 H 8.019486 6.365050 7.119602 4.617955 3.129902 45 H 4.442810 8.692034 12.671437 7.061764 7.970927 46 H 4.898034 7.424187 10.143894 3.962507 5.976694 47 H 6.786613 10.847468 14.530952 8.518969 9.634336 48 H 7.114954 9.884692 12.409024 6.215306 8.084473 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609533 10.634265 12.619157 0.000000 10 C 3.223551 2.977720 4.496188 10.363228 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387113 1.547111 13 C 4.667686 3.429264 4.403602 11.811611 1.535048 14 C 3.024191 5.381472 7.022433 10.093705 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517530 4.309031 4.669804 12.910737 2.578574 17 C 5.497030 3.725156 4.736831 12.209912 2.547213 18 C 1.376749 5.972375 7.734902 6.866381 4.435157 19 C 6.848783 5.234994 5.222385 14.210227 3.868332 20 C 6.832544 4.752537 5.280440 13.565740 3.843193 21 C 6.033062 2.198800 1.322379 12.217602 3.600858 22 C 2.313936 6.467522 7.934234 7.778901 4.814400 23 C 7.394418 5.396468 5.486752 14.486448 4.333887 24 C 2.451910 6.674429 8.569334 5.396371 5.539185 25 C 6.379871 1.324081 1.352869 11.665267 4.125835 26 C 3.741734 7.859445 9.644512 4.833329 6.831511 27 C 2.825746 6.459707 8.534835 4.836368 5.589064 28 C 4.875513 8.708227 10.559768 3.510786 7.926306 29 C 4.210825 7.464001 9.553123 3.513664 6.879905 30 C 5.069505 8.536802 10.523261 2.592375 7.953560 31 C 6.464841 9.663508 11.654154 1.162900 9.269890 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931743 2.727349 4.165239 9.403444 2.158223 34 H 4.035030 3.302301 3.920739 11.067077 2.193609 35 H 2.790004 5.280795 7.162725 9.304264 2.824951 36 H 4.061025 5.508385 6.979658 11.054957 2.766180 37 H 3.260364 6.386675 7.983230 10.143523 3.501704 38 H 3.771066 1.927693 4.060082 9.676664 1.934087 39 H 5.267573 3.577579 4.978970 11.507552 2.704054 40 H 7.580473 6.066835 5.770927 15.048757 4.731673 41 H 7.575999 5.333838 5.874451 13.979530 4.713006 42 H 6.384542 3.228064 2.150396 12.828796 4.008292 43 H 3.357448 7.326753 8.676279 7.751874 5.834318 44 H 7.085311 2.103133 2.148642 11.821514 4.961083 45 H 4.105508 8.282523 9.911884 5.634794 7.129409 46 H 2.441784 5.708279 7.866299 5.657898 4.799457 47 H 5.843154 9.662301 11.438464 3.490120 8.908822 48 H 4.840440 7.591855 9.740659 3.495447 7.202466 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674173 4.430591 5.906457 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739308 4.810587 2.442033 4.682428 6.167719 21 C 4.904416 2.535390 3.620228 6.122288 5.429754 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543379 7.039906 5.328385 3.582639 25 C 5.643582 3.476210 4.234972 6.569860 6.144495 26 C 6.169194 6.689522 8.337948 6.600713 4.730886 27 C 5.212648 5.777987 7.045882 5.373696 4.116128 28 C 7.358903 7.810971 9.438498 7.674802 5.977201 29 C 6.574464 7.043227 8.314344 6.644270 5.501768 30 C 7.539533 7.971579 9.434575 7.699982 6.305959 31 C 8.913910 9.291645 10.732740 9.006052 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441655 37 H 2.165124 4.702849 4.018023 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745171 39 H 3.748196 3.875577 2.128540 3.623742 4.939888 40 H 5.154344 5.089973 3.427464 5.639892 6.465343 41 H 5.621766 5.719645 3.427543 5.384588 7.025903 42 H 5.094101 2.876377 3.923201 6.399906 5.613215 43 H 4.949479 5.453522 7.193321 5.796520 3.499384 44 H 6.491989 4.459096 5.035331 7.285573 6.982857 45 H 6.358059 6.877025 8.610101 6.906332 4.863031 46 H 4.554668 5.167832 6.194168 4.613994 3.703125 47 H 8.300481 8.719293 10.425326 8.649496 6.876042 48 H 7.036412 7.468421 8.560275 6.974943 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819230 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749318 4.310694 6.805445 4.513110 4.996265 22 C 6.654341 7.295805 1.373546 8.005631 8.559616 23 C 2.369242 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797610 1.470274 9.262300 9.166517 25 C 4.891066 4.357384 7.234409 5.566049 5.089736 26 C 9.125711 9.157979 2.511752 10.491469 10.523050 27 C 8.103119 7.571869 2.480184 9.406868 8.945054 28 C 10.318577 10.149676 3.780782 11.677298 11.528211 29 C 9.422742 8.738926 3.760231 10.709529 10.101962 30 C 10.458642 9.968730 4.274034 11.783288 11.343959 31 C 11.803158 11.185475 5.703488 13.113491 12.551178 32 H 2.739081 3.840409 4.309393 3.964936 4.806069 33 H 4.138073 4.493651 3.601887 5.471379 5.750680 34 H 2.892990 4.130118 4.760260 4.172760 5.125793 35 H 4.573130 3.844172 4.086317 5.594150 4.999562 36 H 3.385464 2.992915 5.344235 4.165924 3.840264 37 H 4.555325 4.623511 4.298513 5.515393 5.570464 38 H 4.028243 2.921369 4.919088 5.086812 4.241245 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924250 3.399966 1.084112 42 H 3.673529 4.796426 7.078578 4.364080 5.360501 43 H 7.572296 8.335508 2.219037 8.912427 9.585645 44 H 5.780116 4.911278 7.940749 6.351337 5.550894 45 H 9.253187 9.552986 2.745353 10.620591 10.891501 46 H 7.335043 6.607434 2.664310 8.594657 7.969992 47 H 11.252827 11.181909 4.657736 12.619992 12.558922 48 H 9.759421 8.818161 4.628111 10.992008 10.148719 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063312 8.846821 0.000000 24 C 7.786020 2.540563 9.801305 0.000000 25 C 2.087619 7.659419 5.630175 7.912492 0.000000 26 C 8.847627 3.033577 11.104911 1.402817 9.047187 27 C 7.918451 3.774905 9.755227 1.402566 7.686492 28 C 9.873895 4.416549 12.207280 2.425100 9.858132 29 C 9.047763 4.958019 10.988547 2.425083 8.621183 30 C 9.970250 5.223012 12.161128 2.803999 9.669430 31 C 11.190929 6.628980 13.430971 4.233473 10.738289 32 H 4.946819 4.215609 4.831420 5.688059 6.037823 33 H 3.207409 3.818868 6.134438 4.615531 3.868704 34 H 2.649754 4.587630 5.116976 6.016643 4.136121 35 H 6.394346 4.860310 5.746448 4.886339 6.514139 36 H 6.149230 5.780916 4.332974 6.391113 6.576130 37 H 7.005728 4.634505 5.942485 5.357870 7.589634 38 H 3.681413 5.662935 5.141187 5.599652 3.149105 39 H 4.699352 7.278293 3.375277 7.419479 4.306500 40 H 5.019332 8.504631 2.161953 9.976475 6.308735 41 H 5.786033 9.433602 2.144037 9.841828 5.563817 42 H 1.081225 6.933367 5.151051 8.175998 3.147224 43 H 7.604787 1.080540 9.817459 2.949981 8.465620 44 H 3.132855 8.480297 6.223479 8.477139 1.081300 45 H 9.022547 2.738776 11.351467 2.164044 9.449635 46 H 7.295146 4.034304 8.845753 2.145321 6.955638 47 H 10.738648 5.079315 13.199938 3.408909 10.783030 48 H 9.357000 5.899337 11.139335 3.408914 8.699862 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711247 4.899744 6.804198 6.136604 6.993270 34 H 7.054657 6.459495 8.268212 7.765155 8.588257 35 H 6.218220 4.678494 7.157648 5.863360 7.011505 36 H 7.681725 6.358339 8.739053 7.596715 8.708121 37 H 6.509743 5.556597 7.608109 6.806775 7.743832 38 H 6.931568 5.233686 7.778664 6.306031 7.511942 39 H 8.809206 7.014405 9.693013 8.088995 9.378347 40 H 11.146725 10.229909 12.381618 11.560006 12.577644 41 H 11.223121 9.490946 12.155845 10.570249 11.864583 42 H 9.169158 8.471501 10.276756 9.657553 10.504965 43 H 2.928296 4.320990 4.264207 5.322742 5.305432 44 H 9.610208 8.099997 10.308284 8.911086 9.992336 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308640 3.266092 0.000000 34 H 9.947899 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236408 4.734748 0.000000 36 H 9.986890 2.501908 4.709841 4.536119 1.776806 37 H 9.053685 2.480243 4.848698 4.879250 1.774771 38 H 8.676362 4.034271 2.581471 3.457317 3.469738 39 H 10.526389 4.294651 4.527795 4.586461 3.524160 40 H 13.934621 4.494934 6.149069 4.652551 6.469011 41 H 13.009063 5.783253 6.605272 6.127333 5.557052 42 H 11.772439 4.907615 3.594989 2.551402 6.828957 43 H 6.640986 5.149686 4.662026 5.370419 5.916746 44 H 10.962732 6.969926 4.761707 5.188189 7.111024 45 H 4.582913 6.844985 5.921250 7.079241 6.683513 46 H 4.601502 5.562984 4.407020 5.949218 3.821455 47 H 2.673087 8.957343 7.696107 9.110816 8.177084 48 H 2.675442 8.042478 6.624624 8.287343 6.081243 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128248 4.679208 2.436524 0.000000 40 H 4.977237 6.168502 6.063167 4.950504 0.000000 41 H 4.501200 6.270269 4.793165 2.503316 4.298257 42 H 6.415366 7.181847 4.510658 5.360606 4.650396 43 H 6.817139 5.595817 6.657950 8.339778 9.342863 44 H 7.260023 8.336290 3.674930 4.696775 7.128559 45 H 7.993383 6.720348 7.462428 9.316091 11.186729 46 H 5.525617 4.944568 4.318944 5.993797 9.470387 47 H 9.725522 8.521638 8.810711 10.751663 13.286371 48 H 7.841961 7.221268 6.389088 8.062068 11.900633 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478928 7.598373 0.000000 44 H 5.837693 4.163681 9.288344 0.000000 45 H 11.662569 9.220970 2.269546 10.095514 0.000000 46 H 8.469994 7.912937 4.787385 7.344847 4.295206 47 H 13.207961 11.094207 4.716704 11.239968 2.456075 48 H 10.513082 10.057290 6.343992 8.869048 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740794 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382061411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000338 -0.000001327 -0.000000722 2 9 0.000000043 -0.000000837 -0.000000276 3 9 -0.000000070 0.000000146 -0.000000177 4 8 -0.000000146 0.000000462 0.000000188 5 7 0.000000072 -0.000000296 0.000000974 6 7 0.000000126 -0.000000266 -0.000000552 7 7 -0.000000545 -0.000000330 0.000000791 8 7 -0.000000615 -0.000000743 0.000001195 9 7 -0.000000059 0.000001049 0.000000145 10 6 -0.000000131 -0.000000025 -0.000000056 11 6 0.000000022 -0.000000094 -0.000000521 12 6 -0.000000061 -0.000000340 0.000000392 13 6 -0.000000103 0.000000025 -0.000000166 14 6 0.000000132 0.000000282 -0.000000868 15 6 0.000000028 -0.000000017 -0.000000359 16 6 0.000000189 -0.000000323 -0.000000332 17 6 0.000000119 0.000000437 0.000000284 18 6 0.000000074 -0.000000362 -0.000000310 19 6 0.000000203 -0.000000358 -0.000000007 20 6 0.000000086 0.000000561 -0.000000066 21 6 0.000000084 -0.000000546 0.000001199 22 6 0.000000093 -0.000000460 -0.000000464 23 6 -0.000000103 0.000000121 -0.000000231 24 6 0.000000135 -0.000000043 -0.000000189 25 6 0.000000302 0.000000499 0.000001955 26 6 0.000000002 -0.000000218 -0.000000335 27 6 -0.000000106 0.000000470 -0.000000099 28 6 -0.000000031 -0.000000019 -0.000000029 29 6 -0.000000153 0.000000785 -0.000000123 30 6 -0.000000022 0.000000529 -0.000000016 31 6 0.000000059 0.000000876 -0.000000018 32 1 0.000000174 -0.000000464 -0.000000697 33 1 -0.000000033 -0.000000419 0.000000417 34 1 0.000000065 -0.000000780 0.000000212 35 1 0.000000039 0.000000609 -0.000000716 36 1 0.000000115 0.000000427 -0.000000883 37 1 0.000000149 0.000000198 -0.000001236 38 1 -0.000000107 0.000000387 0.000000522 39 1 -0.000000108 0.000000784 0.000000142 40 1 0.000000032 -0.000000675 -0.000000314 41 1 -0.000000114 0.000000879 0.000000037 42 1 -0.000000033 -0.000001020 0.000000969 43 1 0.000000108 -0.000000993 -0.000000594 44 1 -0.000000263 0.000000255 0.000001757 45 1 0.000000096 -0.000000538 -0.000000521 46 1 -0.000000055 0.000000648 -0.000000089 47 1 0.000000060 -0.000000089 -0.000000280 48 1 -0.000000087 0.000001154 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000070 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= 3.05D-11 DEPred=-1.71D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.13116408D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.783455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735726 2.573456 2 9 0 -3.567715 -1.080803 1.756220 3 9 0 -7.015166 -1.102648 -1.407334 4 8 0 -0.869542 0.254839 -1.276629 5 7 0 -2.101412 2.039940 0.701062 6 7 0 1.542117 -1.029972 0.243574 7 7 0 -1.792108 2.733225 -0.416283 8 7 0 -3.458185 3.759791 0.705551 9 7 0 8.625537 0.996971 -1.659494 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890935 -1.577610 0.259571 12 6 0 -1.412763 0.801639 1.002533 13 6 0 -3.035296 -0.462271 -0.472183 14 6 0 -0.803687 -2.531193 -0.935102 15 6 0 0.471256 -1.400493 0.875060 16 6 0 -3.968251 -0.876543 0.479095 17 6 0 -3.517115 -0.278008 -1.770391 18 6 0 2.642940 -0.980771 1.068926 19 6 0 -5.306172 -1.098198 0.197457 20 6 0 -4.851312 -0.488155 -2.104648 21 6 0 -3.097131 2.664157 1.352011 22 6 0 2.394492 -1.330960 2.373636 23 6 0 -5.726275 -0.895024 -1.109086 24 6 0 3.935803 -0.567075 0.504064 25 6 0 -2.635848 3.752552 -0.368676 26 6 0 5.120700 -0.612674 1.253619 27 6 0 3.993201 -0.111806 -0.821315 28 6 0 6.326427 -0.211292 0.702669 29 6 0 5.194625 0.291252 -1.382645 30 6 0 6.371500 0.245302 -0.622806 31 6 0 7.614126 0.659710 -1.195124 32 1 0 -1.539169 -2.019394 1.023180 33 1 0 -0.350882 1.020546 1.141931 34 1 0 -1.825743 0.413255 1.933567 35 1 0 -0.142110 -2.116924 -1.697055 36 1 0 -1.792074 -2.691352 -1.373496 37 1 0 -0.407295 -3.498347 -0.614854 38 1 0 -1.043317 1.214375 -1.337374 39 1 0 -2.808359 0.031749 -2.530125 40 1 0 -5.993345 -1.417631 0.971682 41 1 0 -5.213281 -0.341956 -3.116036 42 1 0 -3.514929 2.294113 2.278056 43 1 0 3.077212 -1.367818 3.210357 44 1 0 -2.648510 4.514075 -1.136226 45 1 0 5.107997 -0.972481 2.277392 46 1 0 3.076950 -0.079052 -1.400301 47 1 0 7.237922 -0.251412 1.289574 48 1 0 5.229522 0.643741 -2.408138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623873 4.273435 6.295121 0.000000 5 N 5.083534 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126956 4.786330 7 N 5.943739 4.734909 6.555642 2.780956 1.350842 8 N 7.164157 4.954519 6.384334 4.786940 2.190603 9 N 9.356669 12.831977 15.783016 9.531730 11.033016 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391283 3.840161 12 C 3.680469 2.958961 6.389108 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121492 6.391105 2.807659 5.025572 15 C 1.752095 4.146316 7.832277 3.027809 4.299474 16 C 5.225330 1.353957 3.590743 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249369 9.971246 4.400670 5.636390 19 C 6.528652 2.335011 2.344363 4.866962 4.513537 20 C 7.397161 4.111588 2.355019 4.134264 4.671747 21 C 5.965246 3.795992 6.095392 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147146 5.862902 23 C 7.489791 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624604 11.129421 5.190159 6.579004 25 C 7.083941 5.361425 6.620439 4.022215 2.088780 26 C 4.709848 8.715521 12.433825 6.560315 7.713662 27 C 4.973598 8.046744 11.068394 4.897756 6.640177 28 C 6.084224 9.987996 13.536793 7.477759 8.723332 29 C 6.292201 9.408167 12.289124 6.065204 7.786649 30 C 6.770533 10.305645 13.477214 7.270507 8.761484 31 C 8.196129 11.695015 14.736592 8.493715 9.994610 32 H 2.772038 2.352296 6.060889 3.302977 4.110726 33 H 3.292276 3.891148 7.444421 2.589354 2.073134 34 H 3.408387 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973271 6.953532 2.516183 5.183565 36 H 4.786382 3.942320 5.459471 3.088769 5.175385 37 H 3.819862 4.631929 7.073285 3.839014 5.939217 38 H 5.213675 4.605513 6.405972 0.977034 2.440562 39 H 6.462997 4.493011 4.499416 2.319490 3.869520 40 H 6.929778 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868734 3.415429 6.113243 4.877755 2.132966 43 H 2.449010 6.808226 11.101778 6.192166 6.687863 44 H 8.019496 6.365048 7.119604 4.617957 3.129902 45 H 4.442809 8.692027 12.671434 7.061753 7.970889 46 H 4.898035 7.424197 10.143895 3.962522 5.976729 47 H 6.786612 10.847462 14.530948 8.518959 9.634303 48 H 7.114955 9.884700 12.409024 6.215315 8.084496 6 7 8 9 10 6 N 0.000000 7 N 5.070908 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609534 10.634259 12.619149 0.000000 10 C 3.223551 2.977719 4.496188 10.363226 0.000000 11 C 2.493974 4.455579 5.939488 10.043631 1.562501 12 C 3.558389 2.426513 3.608685 10.387107 1.547112 13 C 4.667686 3.429262 4.403601 11.811609 1.535048 14 C 3.024192 5.381472 7.022434 10.093708 2.551651 15 C 1.297229 4.886513 6.488279 8.869278 2.556516 16 C 5.517532 4.309028 4.669801 12.910736 2.578574 17 C 5.497029 3.725155 4.736833 12.209908 2.547212 18 C 1.376750 5.972375 7.734901 6.866382 4.435156 19 C 6.848784 5.234991 5.222382 14.210225 3.868332 20 C 6.832543 4.752535 5.280442 13.565736 3.843193 21 C 6.033062 2.198800 1.322379 12.217594 3.600859 22 C 2.313936 6.467524 7.934234 7.778902 4.814400 23 C 7.394418 5.396465 5.486752 14.486446 4.333887 24 C 2.451910 6.674427 8.569330 5.396372 5.539184 25 C 6.379872 1.324081 1.352869 11.665257 4.125837 26 C 3.741736 7.859423 9.644485 4.833329 6.831504 27 C 2.825744 6.459726 8.534854 4.836369 5.589068 28 C 4.875514 8.708206 10.559741 3.510786 7.926299 29 C 4.210824 7.464016 9.553138 3.513665 6.879908 30 C 5.069505 8.536798 10.523254 2.592375 7.953558 31 C 6.464841 9.663503 11.654146 1.162900 9.269888 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931743 2.727349 4.165239 9.403437 2.158223 34 H 4.035029 3.302301 3.920739 11.067071 2.193609 35 H 2.790004 5.280797 7.162726 9.304267 2.824953 36 H 4.061025 5.508384 6.979657 11.054960 2.766180 37 H 3.260365 6.386676 7.983231 10.143531 3.501704 38 H 3.771068 1.927693 4.060083 9.676661 1.934087 39 H 5.267570 3.577579 4.978974 11.507547 2.704053 40 H 7.580475 6.066831 5.770924 15.048757 4.731674 41 H 7.575997 5.333837 5.874454 13.979525 4.713006 42 H 6.384541 3.228064 2.150396 12.828788 4.008292 43 H 3.357448 7.326755 8.676280 7.751876 5.834318 44 H 7.085312 2.103133 2.148642 11.821504 4.961085 45 H 4.105512 8.282487 9.911839 5.634793 7.129398 46 H 2.441779 5.708320 7.866341 5.657899 4.799469 47 H 5.843156 9.662269 11.438423 3.490120 8.908812 48 H 4.840438 7.591884 9.740691 3.495448 7.202473 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430589 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574176 6.191599 4.755697 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543375 7.039905 5.328388 3.582640 25 C 5.643584 3.476210 4.234974 6.569863 6.144497 26 C 6.169197 6.689504 8.337942 6.600725 4.730887 27 C 5.212646 5.777997 7.045885 5.373687 4.116126 28 C 7.358905 7.810954 9.438492 7.674814 5.977202 29 C 6.574463 7.043234 8.314345 6.644263 5.501767 30 C 7.539533 7.971574 9.434573 7.699985 6.305959 31 C 8.913910 9.291639 10.732738 9.006056 7.716909 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743661 3.774721 3.745174 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154345 5.089975 3.427464 5.639893 6.465346 41 H 5.621764 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923202 6.399906 5.613215 43 H 4.949478 5.453522 7.193321 5.796520 3.499383 44 H 6.491990 4.459096 5.035333 7.285576 6.982859 45 H 6.358063 6.876996 8.610093 6.906353 4.863034 46 H 4.554664 5.167858 6.194176 4.613973 3.703122 47 H 8.300483 8.719269 10.425318 8.649512 6.876044 48 H 7.036410 7.468437 8.560280 6.974930 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749318 4.310698 6.805443 4.513111 4.996270 22 C 6.654342 7.295804 1.373546 8.005632 8.559615 23 C 2.369243 2.387137 8.648402 1.387380 1.386452 24 C 7.910149 7.797607 1.470274 9.262299 9.166514 25 C 4.891067 4.357390 7.234407 5.566050 5.089742 26 C 9.125707 9.157973 2.511752 10.491466 10.523045 27 C 8.103123 7.571870 2.480184 9.406870 8.945054 28 C 10.318572 10.149670 3.780783 11.677294 11.528206 29 C 9.422745 8.738925 3.760231 10.709530 10.101961 30 C 10.458641 9.968727 4.274034 11.783287 11.343955 31 C 11.803157 11.185471 5.703489 13.113490 12.551174 32 H 2.739083 3.840408 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601885 5.471381 5.750681 34 H 2.892993 4.130120 4.760257 4.172764 5.125797 35 H 4.573131 3.844170 4.086318 5.594150 4.999560 36 H 3.385464 2.992912 5.344236 4.165923 3.840260 37 H 4.555325 4.623508 4.298516 5.515393 5.570461 38 H 4.028242 2.921367 4.919089 5.086809 4.241243 39 H 3.350484 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673530 4.796429 7.078575 4.364082 5.360506 43 H 7.572297 8.335507 2.219037 8.912428 9.585644 44 H 5.780116 4.911283 7.940748 6.351338 5.550899 45 H 9.253181 9.552978 2.745353 10.620586 10.891496 46 H 7.335051 6.607438 2.664309 8.594663 7.969994 47 H 11.252821 11.181901 4.657736 12.619986 12.558916 48 H 9.759426 8.818162 4.628111 10.992011 10.148719 21 22 23 24 25 21 C 0.000000 22 C 6.867502 0.000000 23 C 5.063316 8.846822 0.000000 24 C 7.786014 2.540563 9.801304 0.000000 25 C 2.087619 7.659418 5.630179 7.912486 0.000000 26 C 8.847601 3.033575 11.104907 1.402816 9.047158 27 C 7.918467 3.774906 9.755228 1.402567 7.686510 28 C 9.873869 4.416549 12.207276 2.425100 9.858104 29 C 9.047775 4.958020 10.988547 2.425083 8.621197 30 C 9.970242 5.223013 12.161126 2.804000 9.669421 31 C 11.190921 6.628981 13.430968 4.233474 10.738280 32 H 4.946819 4.215609 4.831421 5.688060 6.037825 33 H 3.207409 3.818868 6.134439 4.615526 3.868702 34 H 2.649753 4.587627 5.116981 6.016638 4.136121 35 H 6.394348 4.860310 5.746447 4.886341 6.514144 36 H 6.149231 5.780917 4.332972 6.391115 6.576133 37 H 7.005728 4.634506 5.942483 5.357876 7.589637 38 H 3.681414 5.662936 5.141184 5.599651 3.149107 39 H 4.699356 7.278290 3.375277 7.419475 4.306507 40 H 5.019333 8.504633 2.161953 9.976476 6.308735 41 H 5.786039 9.433601 2.144037 9.841825 5.563824 42 H 1.081225 6.933365 5.151056 8.175992 3.147224 43 H 7.604786 1.080540 9.817459 2.949981 8.465620 44 H 3.132855 8.480296 6.223482 8.477134 1.081300 45 H 9.022505 2.738774 11.351462 2.164044 9.449590 46 H 7.295183 4.034306 8.845756 2.145320 6.955681 47 H 10.738610 5.079314 13.199933 3.408909 10.782989 48 H 9.357026 5.899339 11.139337 3.408915 8.699893 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810713 6.135811 8.077101 7.514723 8.391472 33 H 5.711225 4.899757 6.804178 6.136612 6.993263 34 H 7.054638 6.459503 8.268195 7.765160 8.588251 35 H 6.218232 4.678484 7.157659 5.863353 7.011508 36 H 7.681737 6.358331 8.739063 7.596708 8.708124 37 H 6.509764 5.556586 7.608128 6.806767 7.743839 38 H 6.931555 5.233698 7.778652 6.306039 7.511939 39 H 8.809199 7.014404 9.693005 8.088994 9.378342 40 H 11.146723 10.229913 12.381615 11.560009 12.577644 41 H 11.223116 9.490944 12.155840 10.570246 11.864578 42 H 9.169131 8.471515 10.276731 9.657563 10.504957 43 H 2.928294 4.320993 4.264206 5.322745 5.305434 44 H 9.610179 8.100017 10.308255 8.911101 9.992327 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308633 3.266093 0.000000 34 H 9.947892 2.613180 1.780647 0.000000 35 H 8.253534 3.059570 4.236408 4.734749 0.000000 36 H 9.986893 2.501909 4.709841 4.536120 1.776806 37 H 9.053692 2.480242 4.848699 4.879250 1.774771 38 H 8.676359 4.034271 2.581470 3.457317 3.469740 39 H 10.526384 4.294649 4.527794 4.586462 3.524157 40 H 13.934620 4.494936 6.149072 4.652556 6.469012 41 H 13.009058 5.783252 6.605272 6.127336 5.557049 42 H 11.772430 4.907615 3.594989 2.551402 6.828958 43 H 6.640988 5.149685 4.662027 5.370416 5.916746 44 H 10.962723 6.969927 4.761705 5.188189 7.111028 45 H 4.582913 6.844990 5.921215 7.079211 6.683532 46 H 4.601503 5.562980 4.407051 5.949239 3.821431 47 H 2.673087 8.957346 7.696078 9.110792 8.177100 48 H 2.675443 8.042475 6.624642 8.287357 6.081228 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128243 4.679204 2.436521 0.000000 40 H 4.977238 6.168503 6.063165 4.950504 0.000000 41 H 4.501196 6.270265 4.793162 2.503316 4.298257 42 H 6.415366 7.181846 4.510658 5.360610 4.650398 43 H 6.817139 5.595818 6.657952 8.339776 9.342866 44 H 7.260025 8.336293 3.674932 4.696781 7.128558 45 H 7.993402 6.720382 7.462408 9.316083 11.186726 46 H 5.525598 4.944540 4.318972 5.993801 9.470393 47 H 9.725538 8.521665 8.810693 10.751654 13.286367 48 H 7.841947 7.221251 6.389105 8.062068 11.900637 41 42 43 44 45 41 H 0.000000 42 H 6.239349 0.000000 43 H 10.478926 7.598371 0.000000 44 H 5.837699 4.163681 9.288344 0.000000 45 H 11.662564 9.220927 2.269539 10.095469 0.000000 46 H 8.469994 7.912970 4.787388 7.344892 4.295206 47 H 13.207954 11.094170 4.716702 11.239925 2.456075 48 H 10.513080 10.057314 6.343996 8.869082 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379448838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2270 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2497 1010. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 -0.000000033 -0.000000484 -0.000000565 2 9 0.000000161 -0.000000823 -0.000000244 3 9 0.000000124 0.000000183 -0.000000152 4 8 0.000000035 0.000000386 0.000000109 5 7 -0.000000260 -0.000000409 0.000000676 6 7 -0.000000034 0.000000236 -0.000000269 7 7 0.000000236 0.000000449 0.000001427 8 7 0.000000243 -0.000000099 0.000001866 9 7 -0.000000170 0.000001023 0.000000176 10 6 0.000000165 -0.000000019 0.000000064 11 6 0.000000177 -0.000000195 -0.000000504 12 6 0.000000021 -0.000000535 0.000000348 13 6 0.000000145 0.000000014 0.000000079 14 6 0.000000062 0.000000309 -0.000000879 15 6 0.000000149 -0.000000610 -0.000000554 16 6 -0.000000130 -0.000000456 0.000000034 17 6 -0.000000225 0.000000511 -0.000000256 18 6 0.000000126 -0.000000153 -0.000000469 19 6 -0.000000097 -0.000000326 -0.000000444 20 6 -0.000000203 0.000000483 0.000000066 21 6 -0.000000258 -0.000000820 0.000001032 22 6 0.000000123 -0.000001074 -0.000000581 23 6 0.000000127 0.000000114 -0.000000031 24 6 -0.000000067 0.000000062 -0.000000415 25 6 -0.000000677 -0.000000530 0.000000994 26 6 0.000000104 -0.000000203 -0.000000334 27 6 0.000000065 0.000000529 -0.000000144 28 6 0.000000085 0.000000117 -0.000000388 29 6 -0.000000005 0.000000741 0.000000109 30 6 -0.000000108 0.000000548 -0.000000091 31 6 -0.000000101 0.000000792 0.000000095 32 1 0.000000075 -0.000000453 -0.000000635 33 1 -0.000000013 -0.000000471 0.000000426 34 1 -0.000000007 -0.000000842 0.000000273 35 1 0.000000066 0.000000620 -0.000000761 36 1 0.000000060 0.000000394 -0.000000930 37 1 0.000000154 0.000000210 -0.000001247 38 1 -0.000000101 0.000000482 0.000000512 39 1 -0.000000041 0.000000794 0.000000105 40 1 0.000000165 -0.000000648 -0.000000324 41 1 -0.000000034 0.000000884 0.000000091 42 1 -0.000000087 -0.000001013 0.000001000 43 1 0.000000222 -0.000001070 -0.000000512 44 1 -0.000000270 0.000000311 0.000001793 45 1 0.000000120 -0.000000643 -0.000000406 46 1 -0.000000024 0.000000685 -0.000000066 47 1 0.000000051 -0.000000143 -0.000000246 48 1 -0.000000118 0.000001142 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001866 RMS 0.000000513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000073 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= -1.46D-11 DEPred=-1.78D-11 R= 8.16D-01 Trust test= 8.16D-01 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.21595564D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 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1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 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-3.13571 D102 0.01444 0.00000 0.00000 0.00000 0.00000 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12797 0.00000 0.00000 0.00001 0.00001 -3.12796 D105 3.13657 0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00305 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D108 3.13934 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.023424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735701 2.573465 2 9 0 -3.567712 -1.080804 1.756221 3 9 0 -7.015165 -1.102658 -1.407331 4 8 0 -0.869541 0.254838 -1.276630 5 7 0 -2.101417 2.039942 0.701055 6 7 0 1.542117 -1.029965 0.243578 7 7 0 -1.792109 2.733225 -0.416290 8 7 0 -3.458190 3.759792 0.705538 9 7 0 8.625540 0.996962 -1.659495 10 6 0 -1.554068 -0.222827 -0.148142 11 6 0 -0.890934 -1.577606 0.259576 12 6 0 -1.412766 0.801643 1.002531 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803683 -2.531192 -0.935095 15 6 0 0.471257 -1.400484 0.875065 16 6 0 -3.968249 -0.876546 0.479096 17 6 0 -3.517115 -0.278012 -1.770391 18 6 0 2.642941 -0.980764 1.068929 19 6 0 -5.306170 -1.098204 0.197459 20 6 0 -4.851313 -0.488162 -2.104647 21 6 0 -3.097138 2.664159 1.352000 22 6 0 2.394492 -1.330947 2.373641 23 6 0 -5.726275 -0.895031 -1.109084 24 6 0 3.935804 -0.567072 0.504065 25 6 0 -2.635855 3.752548 -0.368691 26 6 0 5.120708 -0.612715 1.253607 27 6 0 3.993196 -0.111766 -0.821301 28 6 0 6.326436 -0.211335 0.702656 29 6 0 5.194621 0.291289 -1.382631 30 6 0 6.371503 0.245298 -0.622805 31 6 0 7.614129 0.659703 -1.195124 32 1 0 -1.539167 -2.019390 1.023186 33 1 0 -0.350886 1.020552 1.141932 34 1 0 -1.825749 0.413260 1.933565 35 1 0 -0.142107 -2.116924 -1.697049 36 1 0 -1.792069 -2.691356 -1.373489 37 1 0 -0.407288 -3.498345 -0.614845 38 1 0 -1.043316 1.214373 -1.337376 39 1 0 -2.808361 0.031744 -2.530126 40 1 0 -5.993342 -1.417637 0.971685 41 1 0 -5.213283 -0.341964 -3.116034 42 1 0 -3.514938 2.294118 2.278045 43 1 0 3.077212 -1.367800 3.210362 44 1 0 -2.648516 4.514069 -1.136243 45 1 0 5.108011 -0.972557 2.277367 46 1 0 3.076940 -0.078980 -1.400277 47 1 0 7.237937 -0.251489 1.289550 48 1 0 5.229512 0.643809 -2.408113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434414 0.000000 3 F 8.741261 4.679046 0.000000 4 O 4.623868 4.273435 6.295123 0.000000 5 N 5.083524 3.605891 6.202109 2.935192 0.000000 6 N 2.562773 5.329262 8.715381 3.126955 4.786330 7 N 5.943728 4.734912 6.555645 2.780957 1.350842 8 N 7.164146 4.954523 6.384333 4.786940 2.190602 9 N 9.356668 12.831977 15.783018 9.531731 11.033023 10 C 3.868393 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364776 2.391283 3.840160 12 C 3.680459 2.958960 6.389106 2.405964 1.448624 13 C 5.015971 2.373148 4.138110 2.419065 2.917139 14 C 3.915310 4.121489 6.391106 2.807659 5.025572 15 C 1.752095 4.146312 7.832276 3.027808 4.299472 16 C 5.225325 1.353957 3.590742 3.736923 3.469904 17 C 6.255215 3.617186 3.612230 2.745429 3.672215 18 C 2.539673 6.249367 9.971246 4.400669 5.636393 19 C 6.528647 2.335011 2.344363 4.866964 4.513537 20 C 7.397159 4.111588 2.355019 4.134267 4.671745 21 C 5.965237 3.795995 6.095388 4.204368 1.343442 22 C 1.713746 5.999305 10.143447 5.147145 5.862903 23 C 7.489787 3.592197 1.339141 4.993809 5.003026 24 C 3.981609 7.624603 11.129421 5.190159 6.579009 25 C 7.083930 5.361427 6.620435 4.022212 2.088780 26 C 4.709849 8.715525 12.433828 6.560323 7.713689 27 C 4.973597 8.046738 11.068393 4.897748 6.640159 28 C 6.084225 9.988000 13.536796 7.477766 8.723357 29 C 6.292200 9.408162 12.289124 6.065198 7.786635 30 C 6.770533 10.305644 13.477216 7.270509 8.761490 31 C 8.196128 11.695015 14.736594 8.493716 9.994617 32 H 2.772039 2.352292 6.060888 3.302977 4.110726 33 H 3.292264 3.891146 7.444419 2.589355 2.073134 34 H 3.408379 2.301763 6.355284 3.353323 2.059409 35 H 4.377552 4.973268 6.953532 2.516181 5.183564 36 H 4.786385 3.942318 5.459472 3.088770 5.175385 37 H 3.819869 4.631926 7.073287 3.839013 5.939216 38 H 5.213668 4.605514 6.405974 0.977035 2.440562 39 H 6.462997 4.493012 4.499415 2.319493 3.869517 40 H 6.929772 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597133 4.754752 5.470590 42 H 5.868726 3.415433 6.113237 4.877755 2.132966 43 H 2.449011 6.808224 11.101778 6.192165 6.687864 44 H 8.019486 6.365051 7.119602 4.617955 3.129902 45 H 4.442810 8.692036 12.671438 7.061765 7.970932 46 H 4.898034 7.424185 10.143892 3.962504 5.976688 47 H 6.786613 10.847470 14.530953 8.518970 9.634340 48 H 7.114954 9.884691 12.409022 6.215304 8.084468 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609533 10.634264 12.619157 0.000000 10 C 3.223551 2.977720 4.496188 10.363228 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387113 1.547111 13 C 4.667686 3.429264 4.403602 11.811611 1.535048 14 C 3.024191 5.381472 7.022433 10.093705 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517530 4.309031 4.669804 12.910737 2.578574 17 C 5.497030 3.725156 4.736830 12.209911 2.547213 18 C 1.376749 5.972375 7.734903 6.866381 4.435157 19 C 6.848782 5.234994 5.222385 14.210227 3.868332 20 C 6.832544 4.752537 5.280439 13.565740 3.843193 21 C 6.033062 2.198800 1.322379 12.217603 3.600858 22 C 2.313936 6.467522 7.934235 7.778901 4.814400 23 C 7.394418 5.396468 5.486752 14.486448 4.333887 24 C 2.451910 6.674430 8.569335 5.396371 5.539185 25 C 6.379871 1.324081 1.352869 11.665266 4.125835 26 C 3.741734 7.859448 9.644516 4.833329 6.831512 27 C 2.825746 6.459703 8.534832 4.836368 5.589062 28 C 4.875512 8.708230 10.559772 3.510786 7.926307 29 C 4.210825 7.463997 9.553119 3.513664 6.879904 30 C 5.069505 8.536802 10.523261 2.592375 7.953560 31 C 6.464841 9.663508 11.654154 1.162900 9.269890 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931743 2.727349 4.165239 9.403445 2.158223 34 H 4.035031 3.302301 3.920739 11.067078 2.193609 35 H 2.790004 5.280795 7.162725 9.304264 2.824951 36 H 4.061025 5.508386 6.979658 11.054957 2.766180 37 H 3.260363 6.386675 7.983230 10.143523 3.501704 38 H 3.771066 1.927693 4.060082 9.676663 1.934087 39 H 5.267573 3.577579 4.978970 11.507551 2.704054 40 H 7.580473 6.066835 5.770928 15.048757 4.731673 41 H 7.575999 5.333838 5.874450 13.979529 4.713006 42 H 6.384543 3.228064 2.150396 12.828797 4.008292 43 H 3.357448 7.326753 8.676280 7.751874 5.834318 44 H 7.085311 2.103133 2.148642 11.821513 4.961084 45 H 4.105508 8.282528 9.911891 5.634794 7.129410 46 H 2.441784 5.708272 7.866292 5.657898 4.799455 47 H 5.843154 9.662306 11.438469 3.490121 8.908823 48 H 4.840441 7.591849 9.740653 3.495447 7.202464 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395334 3.840869 4.487818 17 C 3.564624 3.644590 1.396942 3.624535 4.915841 18 C 3.674173 4.430592 5.906457 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739308 4.810587 2.442033 4.682428 6.167719 21 C 4.904416 2.535390 3.620228 6.122288 5.429754 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543379 7.039906 5.328385 3.582639 25 C 5.643582 3.476210 4.234972 6.569860 6.144495 26 C 6.169194 6.689525 8.337948 6.600711 4.730885 27 C 5.212648 5.777985 7.045880 5.373697 4.116128 28 C 7.358903 7.810974 9.438498 7.674801 5.977201 29 C 6.574464 7.043225 8.314343 6.644271 5.501768 30 C 7.539533 7.971580 9.434575 7.699981 6.305959 31 C 8.913910 9.291645 10.732740 9.006052 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441655 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745171 39 H 3.748196 3.875577 2.128540 3.623742 4.939889 40 H 5.154343 5.089973 3.427464 5.639891 6.465343 41 H 5.621766 5.719645 3.427543 5.384588 7.025904 42 H 5.094101 2.876377 3.923201 6.399906 5.613215 43 H 4.949479 5.453522 7.193321 5.796520 3.499384 44 H 6.491989 4.459096 5.035331 7.285573 6.982857 45 H 6.358058 6.877029 8.610102 6.906329 4.863030 46 H 4.554669 5.167827 6.194166 4.613997 3.703125 47 H 8.300480 8.719297 10.425327 8.649494 6.876042 48 H 7.036413 7.468418 8.560274 6.974945 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638268 6.819230 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749318 4.310694 6.805446 4.513110 4.996265 22 C 6.654341 7.295805 1.373546 8.005631 8.559616 23 C 2.369242 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797610 1.470274 9.262300 9.166516 25 C 4.891066 4.357384 7.234410 5.566049 5.089736 26 C 9.125712 9.157980 2.511752 10.491470 10.523050 27 C 8.103118 7.571868 2.480184 9.406867 8.945054 28 C 10.318577 10.149676 3.780782 11.677298 11.528211 29 C 9.422741 8.738925 3.760231 10.709528 10.101961 30 C 10.458642 9.968730 4.274034 11.783288 11.343959 31 C 11.803158 11.185474 5.703488 13.113491 12.551177 32 H 2.739081 3.840410 4.309392 3.964936 4.806070 33 H 4.138073 4.493651 3.601888 5.471379 5.750680 34 H 2.892990 4.130118 4.760261 4.172759 5.125793 35 H 4.573129 3.844172 4.086317 5.594149 4.999562 36 H 3.385463 2.992916 5.344235 4.165923 3.840264 37 H 4.555324 4.623511 4.298512 5.515393 5.570464 38 H 4.028244 2.921369 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924250 3.399966 1.084112 42 H 3.673529 4.796425 7.078579 4.364080 5.360500 43 H 7.572296 8.335508 2.219037 8.912427 9.585645 44 H 5.780116 4.911278 7.940749 6.351338 5.550894 45 H 9.253189 9.552986 2.745352 10.620592 10.891502 46 H 7.335042 6.607432 2.664310 8.594656 7.969991 47 H 11.252828 11.181909 4.657736 12.619993 12.558923 48 H 9.759419 8.818159 4.628111 10.992007 10.148718 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063312 8.846821 0.000000 24 C 7.786021 2.540563 9.801304 0.000000 25 C 2.087619 7.659419 5.630175 7.912492 0.000000 26 C 8.847631 3.033577 11.104911 1.402817 9.047190 27 C 7.918449 3.774905 9.755226 1.402566 7.686488 28 C 9.873898 4.416549 12.207280 2.425100 9.858135 29 C 9.047761 4.958019 10.988546 2.425083 8.621179 30 C 9.970250 5.223012 12.161128 2.803999 9.669430 31 C 11.190930 6.628980 13.430970 4.233473 10.738289 32 H 4.946819 4.215609 4.831420 5.688059 6.037823 33 H 3.207409 3.818868 6.134438 4.615532 3.868704 34 H 2.649753 4.587631 5.116976 6.016644 4.136121 35 H 6.394346 4.860310 5.746447 4.886338 6.514140 36 H 6.149230 5.780916 4.332974 6.391113 6.576130 37 H 7.005728 4.634505 5.942485 5.357870 7.589634 38 H 3.681413 5.662935 5.141187 5.599651 3.149104 39 H 4.699351 7.278293 3.375277 7.419479 4.306499 40 H 5.019332 8.504631 2.161953 9.976475 6.308735 41 H 5.786033 9.433602 2.144037 9.841828 5.563816 42 H 1.081225 6.933368 5.151051 8.176000 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465620 44 H 3.132855 8.480297 6.223480 8.477139 1.081300 45 H 9.022554 2.738777 11.351467 2.164044 9.449641 46 H 7.295140 4.034304 8.845751 2.145321 6.955631 47 H 10.738653 5.079315 13.199938 3.408909 10.783035 48 H 9.356995 5.899336 11.139334 3.408914 8.699856 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810710 6.135813 8.077098 7.514725 8.391471 33 H 5.711250 4.899742 6.804201 6.136602 6.993270 34 H 7.054660 6.459493 8.268215 7.765154 8.588258 35 H 6.218218 4.678496 7.157647 5.863362 7.011505 36 H 7.681723 6.358340 8.739051 7.596716 8.708121 37 H 6.509740 5.556600 7.608107 6.806777 7.743832 38 H 6.931569 5.233683 7.778665 6.306028 7.511941 39 H 8.809206 7.014404 9.693013 8.088994 9.378346 40 H 11.146725 10.229908 12.381618 11.560006 12.577644 41 H 11.223121 9.490945 12.155845 10.570248 11.864582 42 H 9.169162 8.471499 10.276760 9.657550 10.504966 43 H 2.928297 4.320990 4.264207 5.322742 5.305432 44 H 9.610211 8.099993 10.308287 8.911082 9.992335 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308640 3.266092 0.000000 34 H 9.947900 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236408 4.734748 0.000000 36 H 9.986890 2.501908 4.709841 4.536119 1.776806 37 H 9.053685 2.480243 4.848698 4.879250 1.774771 38 H 8.676361 4.034271 2.581471 3.457316 3.469739 39 H 10.526389 4.294651 4.527796 4.586461 3.524160 40 H 13.934620 4.494934 6.149069 4.652551 6.469010 41 H 13.009063 5.783253 6.605272 6.127332 5.557052 42 H 11.772440 4.907615 3.594989 2.551402 6.828957 43 H 6.640986 5.149686 4.662026 5.370420 5.916746 44 H 10.962732 6.969926 4.761707 5.188189 7.111024 45 H 4.582913 6.844984 5.921255 7.079245 6.683509 46 H 4.601502 5.562985 4.407015 5.949214 3.821459 47 H 2.673087 8.957342 7.696111 9.110820 8.177082 48 H 2.675442 8.042478 6.624620 8.287341 6.081245 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128248 4.679208 2.436524 0.000000 40 H 4.977237 6.168502 6.063167 4.950504 0.000000 41 H 4.501201 6.270269 4.793165 2.503316 4.298257 42 H 6.415366 7.181847 4.510657 5.360606 4.650396 43 H 6.817139 5.595817 6.657950 8.339778 9.342864 44 H 7.260023 8.336291 3.674930 4.696775 7.128559 45 H 7.993380 6.720344 7.462430 9.316092 11.186730 46 H 5.525620 4.944573 4.318939 5.993796 9.470386 47 H 9.725520 8.521635 8.810712 10.751663 13.286372 48 H 7.841963 7.221272 6.389084 8.062066 11.900632 41 42 43 44 45 41 H 0.000000 42 H 6.239342 0.000000 43 H 10.478928 7.598375 0.000000 44 H 5.837693 4.163681 9.288344 0.000000 45 H 11.662569 9.220977 2.269547 10.095520 0.000000 46 H 8.469992 7.912932 4.787384 7.344839 4.295206 47 H 13.207961 11.094213 4.716705 11.239973 2.456075 48 H 10.513080 10.057286 6.343992 8.869041 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740794 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382097237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 119. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1288 581. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 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 0.000000342 -0.000001359 -0.000000714 2 9 0.000000037 -0.000000831 -0.000000304 3 9 -0.000000080 0.000000144 -0.000000179 4 8 -0.000000148 0.000000454 0.000000189 5 7 0.000000112 -0.000000340 0.000001011 6 7 0.000000176 -0.000000255 -0.000000532 7 7 -0.000000564 -0.000000332 0.000000767 8 7 -0.000000599 -0.000000764 0.000001158 9 7 0.000000006 0.000001070 0.000000116 10 6 -0.000000125 -0.000000032 -0.000000046 11 6 -0.000000009 -0.000000081 -0.000000532 12 6 -0.000000054 -0.000000355 0.000000408 13 6 -0.000000103 0.000000026 -0.000000166 14 6 0.000000131 0.000000287 -0.000000869 15 6 -0.000000016 -0.000000011 -0.000000372 16 6 0.000000187 -0.000000333 -0.000000300 17 6 0.000000109 0.000000435 0.000000269 18 6 0.000000049 -0.000000388 -0.000000325 19 6 0.000000215 -0.000000354 -0.000000016 20 6 0.000000098 0.000000562 -0.000000056 21 6 0.000000062 -0.000000499 0.000001183 22 6 0.000000121 -0.000000428 -0.000000468 23 6 -0.000000107 0.000000121 -0.000000229 24 6 0.000000109 -0.000000042 -0.000000194 25 6 0.000000279 0.000000537 0.000001997 26 6 0.000000093 -0.000000204 -0.000000337 27 6 -0.000000046 0.000000498 -0.000000145 28 6 0.000000018 0.000000070 -0.000000262 29 6 0.000000061 0.000000784 -0.000000010 30 6 0.000000104 0.000000568 -0.000000067 31 6 -0.000000380 0.000000730 0.000000183 32 1 0.000000171 -0.000000464 -0.000000694 33 1 -0.000000042 -0.000000416 0.000000414 34 1 0.000000068 -0.000000775 0.000000202 35 1 0.000000045 0.000000612 -0.000000724 36 1 0.000000114 0.000000429 -0.000000879 37 1 0.000000154 0.000000189 -0.000001231 38 1 -0.000000109 0.000000396 0.000000514 39 1 -0.000000105 0.000000782 0.000000152 40 1 0.000000030 -0.000000676 -0.000000310 41 1 -0.000000113 0.000000880 0.000000032 42 1 -0.000000023 -0.000001026 0.000000964 43 1 0.000000101 -0.000000993 -0.000000592 44 1 -0.000000258 0.000000247 0.000001761 45 1 0.000000086 -0.000000533 -0.000000510 46 1 -0.000000064 0.000000636 -0.000000089 47 1 -0.000000017 -0.000000091 -0.000000288 48 1 -0.000000117 0.000001122 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001997 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000074 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 4.00D-11 DEPred=-2.02D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.30970972D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 0.00000 0.00000 0.00000 0.00000 2.25230 A60 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07318 0.00000 0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A73 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A76 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 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0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.470468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735728 2.573454 2 9 0 -3.567715 -1.080804 1.756220 3 9 0 -7.015167 -1.102646 -1.407334 4 8 0 -0.869543 0.254840 -1.276629 5 7 0 -2.101412 2.039940 0.701064 6 7 0 1.542117 -1.029972 0.243573 7 7 0 -1.792108 2.733225 -0.416281 8 7 0 -3.458185 3.759790 0.705555 9 7 0 8.625537 0.996970 -1.659494 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890935 -1.577610 0.259569 12 6 0 -1.412762 0.801639 1.002534 13 6 0 -3.035296 -0.462271 -0.472183 14 6 0 -0.803687 -2.531192 -0.935105 15 6 0 0.471256 -1.400494 0.875058 16 6 0 -3.968251 -0.876543 0.479094 17 6 0 -3.517115 -0.278006 -1.770391 18 6 0 2.642940 -0.980772 1.068925 19 6 0 -5.306172 -1.098198 0.197457 20 6 0 -4.851312 -0.488153 -2.104648 21 6 0 -3.097130 2.664155 1.352014 22 6 0 2.394491 -1.330961 2.373635 23 6 0 -5.726276 -0.895023 -1.109086 24 6 0 3.935803 -0.567075 0.504063 25 6 0 -2.635848 3.752552 -0.368673 26 6 0 5.120698 -0.612664 1.253623 27 6 0 3.993203 -0.111816 -0.821319 28 6 0 6.326425 -0.211282 0.702672 29 6 0 5.194627 0.291241 -1.382648 30 6 0 6.371500 0.245301 -0.622806 31 6 0 7.614126 0.659709 -1.195124 32 1 0 -1.539169 -2.019395 1.023178 33 1 0 -0.350882 1.020545 1.141932 34 1 0 -1.825742 0.413253 1.933568 35 1 0 -0.142110 -2.116922 -1.697057 36 1 0 -1.792074 -2.691351 -1.373499 37 1 0 -0.407295 -3.498347 -0.614858 38 1 0 -1.043317 1.214376 -1.337373 39 1 0 -2.808360 0.031751 -2.530125 40 1 0 -5.993345 -1.417632 0.971681 41 1 0 -5.213282 -0.341953 -3.116035 42 1 0 -3.514929 2.294111 2.278058 43 1 0 3.077211 -1.367821 3.210356 44 1 0 -2.648510 4.514076 -1.136222 45 1 0 5.107994 -0.972462 2.277398 46 1 0 3.076953 -0.079069 -1.400307 47 1 0 7.237919 -0.251394 1.289580 48 1 0 5.229525 0.643723 -2.408144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623873 4.273435 6.295121 0.000000 5 N 5.083534 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329265 8.715382 3.126956 4.786330 7 N 5.943739 4.734909 6.555642 2.780957 1.350842 8 N 7.164157 4.954518 6.384333 4.786940 2.190603 9 N 9.356668 12.831977 15.783015 9.531730 11.033016 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391283 3.840161 12 C 3.680469 2.958961 6.389108 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121492 6.391105 2.807659 5.025572 15 C 1.752094 4.146315 7.832277 3.027810 4.299474 16 C 5.225330 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249369 9.971246 4.400670 5.636390 19 C 6.528651 2.335011 2.344363 4.866962 4.513537 20 C 7.397161 4.111588 2.355019 4.134264 4.671748 21 C 5.965246 3.795992 6.095392 4.204368 1.343442 22 C 1.713746 5.999307 10.143447 5.147146 5.862901 23 C 7.489790 3.592197 1.339141 4.993807 5.003028 24 C 3.981609 7.624604 11.129421 5.190159 6.579003 25 C 7.083941 5.361425 6.620439 4.022215 2.088780 26 C 4.709848 8.715519 12.433824 6.560314 7.713656 27 C 4.973598 8.046746 11.068395 4.897759 6.640183 28 C 6.084225 9.987995 13.536792 7.477758 8.723327 29 C 6.292201 9.408169 12.289125 6.065206 7.786654 30 C 6.770533 10.305645 13.477214 7.270507 8.761484 31 C 8.196129 11.695014 14.736591 8.493715 9.994610 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292276 3.891148 7.444421 2.589354 2.073134 34 H 3.408386 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973272 6.953532 2.516183 5.183565 36 H 4.786382 3.942321 5.459471 3.088768 5.175385 37 H 3.819862 4.631929 7.073285 3.839014 5.939217 38 H 5.213675 4.605513 6.405971 0.977034 2.440562 39 H 6.462997 4.493011 4.499416 2.319490 3.869520 40 H 6.929777 2.571504 2.608266 5.839984 5.212982 41 H 8.352814 5.195446 2.597134 4.754750 5.470594 42 H 5.868734 3.415429 6.113243 4.877755 2.132966 43 H 2.449010 6.808225 11.101778 6.192167 6.687863 44 H 8.019496 6.365048 7.119604 4.617957 3.129902 45 H 4.442809 8.692024 12.671433 7.061751 7.970880 46 H 4.898035 7.424200 10.143897 3.962527 5.976740 47 H 6.786612 10.847460 14.530947 8.518957 9.634295 48 H 7.114956 9.884703 12.409025 6.215318 8.084505 6 7 8 9 10 6 N 0.000000 7 N 5.070908 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609533 10.634259 12.619150 0.000000 10 C 3.223551 2.977719 4.496188 10.363226 0.000000 11 C 2.493974 4.455579 5.939488 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387107 1.547112 13 C 4.667687 3.429262 4.403601 11.811609 1.535048 14 C 3.024192 5.381472 7.022434 10.093707 2.551651 15 C 1.297229 4.886513 6.488279 8.869277 2.556516 16 C 5.517532 4.309028 4.669801 12.910736 2.578575 17 C 5.497029 3.725155 4.736833 12.209908 2.547212 18 C 1.376750 5.972375 7.734901 6.866381 4.435156 19 C 6.848784 5.234991 5.222382 14.210225 3.868332 20 C 6.832543 4.752535 5.280442 13.565736 3.843193 21 C 6.033061 2.198800 1.322379 12.217594 3.600858 22 C 2.313936 6.467523 7.934233 7.778902 4.814399 23 C 7.394418 5.396466 5.486752 14.486445 4.333887 24 C 2.451910 6.674427 8.569329 5.396371 5.539184 25 C 6.379872 1.324081 1.352869 11.665257 4.125837 26 C 3.741736 7.859417 9.644478 4.833329 6.831502 27 C 2.825744 6.459732 8.534861 4.836368 5.589071 28 C 4.875514 8.708201 10.559736 3.510786 7.926298 29 C 4.210823 7.464022 9.553145 3.513664 6.879910 30 C 5.069505 8.536798 10.523254 2.592375 7.953558 31 C 6.464840 9.663503 11.654147 1.162900 9.269888 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931742 2.727349 4.165239 9.403437 2.158223 34 H 4.035029 3.302301 3.920739 11.067070 2.193609 35 H 2.790004 5.280797 7.162726 9.304265 2.824953 36 H 4.061025 5.508384 6.979657 11.054959 2.766180 37 H 3.260366 6.386676 7.983230 10.143529 3.501704 38 H 3.771068 1.927693 4.060083 9.676661 1.934087 39 H 5.267571 3.577579 4.978973 11.507547 2.704053 40 H 7.580475 6.066832 5.770924 15.048757 4.731674 41 H 7.575998 5.333838 5.874454 13.979525 4.713006 42 H 6.384541 3.228064 2.150396 12.828788 4.008292 43 H 3.357448 7.326755 8.676279 7.751876 5.834318 44 H 7.085312 2.103133 2.148642 11.821505 4.961085 45 H 4.105513 8.282477 9.911827 5.634793 7.129395 46 H 2.441779 5.708333 7.866354 5.657898 4.799474 47 H 5.843156 9.662261 11.438414 3.490120 8.908810 48 H 4.840438 7.591895 9.740703 3.495448 7.202476 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078118 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430589 5.906456 4.277754 2.220352 19 C 4.441622 4.406378 2.451469 4.858862 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167718 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574175 6.191599 4.755697 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543374 7.039905 5.328388 3.582640 25 C 5.643584 3.476210 4.234974 6.569863 6.144497 26 C 6.169197 6.689499 8.337941 6.600728 4.730887 27 C 5.212646 5.778002 7.045886 5.373684 4.116126 28 C 7.358905 7.810951 9.438491 7.674816 5.977202 29 C 6.574462 7.043238 8.314347 6.644261 5.501767 30 C 7.539533 7.971574 9.434573 7.699984 6.305959 31 C 8.913910 9.291639 10.732738 9.006055 7.716908 32 H 1.094751 2.823940 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743661 3.774721 3.745174 39 H 3.748193 3.875577 2.128540 3.623738 4.939887 40 H 5.154346 5.089975 3.427464 5.639893 6.465346 41 H 5.621764 5.719647 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923202 6.399905 5.613215 43 H 4.949478 5.453521 7.193320 5.796520 3.499383 44 H 6.491990 4.459096 5.035333 7.285576 6.982859 45 H 6.358065 6.876989 8.610091 6.906358 4.863035 46 H 4.554663 5.167866 6.194179 4.613967 3.703122 47 H 8.300484 8.719263 10.425316 8.649516 6.876044 48 H 7.036409 7.468443 8.560282 6.974925 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749318 4.310698 6.805442 4.513111 4.996270 22 C 6.654342 7.295804 1.373546 8.005632 8.559615 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797608 1.470274 9.262299 9.166515 25 C 4.891067 4.357390 7.234407 5.566050 5.089742 26 C 9.125706 9.157973 2.511752 10.491465 10.523045 27 C 8.103125 7.571871 2.480184 9.406871 8.945055 28 C 10.318571 10.149669 3.780783 11.677293 11.528206 29 C 9.422746 8.738927 3.760231 10.709531 10.101962 30 C 10.458641 9.968727 4.274034 11.783287 11.343956 31 C 11.803157 11.185471 5.703488 13.113489 12.551174 32 H 2.739083 3.840408 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601884 5.471381 5.750681 34 H 2.892993 4.130120 4.760256 4.172764 5.125797 35 H 4.573132 3.844171 4.086318 5.594151 4.999561 36 H 3.385465 2.992912 5.344237 4.165924 3.840260 37 H 4.555325 4.623508 4.298516 5.515393 5.570461 38 H 4.028242 2.921367 4.919089 5.086809 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673529 4.796429 7.078574 4.364082 5.360506 43 H 7.572297 8.335507 2.219037 8.912428 9.585644 44 H 5.780116 4.911283 7.940747 6.351338 5.550899 45 H 9.253179 9.552977 2.745354 10.620584 10.891495 46 H 7.335054 6.607441 2.664309 8.594665 7.969996 47 H 11.252819 11.181900 4.657736 12.619985 12.558915 48 H 9.759428 8.818165 4.628111 10.992013 10.148721 21 22 23 24 25 21 C 0.000000 22 C 6.867501 0.000000 23 C 5.063316 8.846821 0.000000 24 C 7.786014 2.540563 9.801304 0.000000 25 C 2.087619 7.659417 5.630179 7.912486 0.000000 26 C 8.847595 3.033575 11.104907 1.402817 9.047152 27 C 7.918473 3.774907 9.755229 1.402567 7.686517 28 C 9.873864 4.416549 12.207275 2.425100 9.858099 29 C 9.047781 4.958020 10.988548 2.425083 8.621204 30 C 9.970243 5.223013 12.161126 2.804000 9.669422 31 C 11.190921 6.628981 13.430968 4.233473 10.738280 32 H 4.946819 4.215609 4.831421 5.688060 6.037825 33 H 3.207409 3.818867 6.134439 4.615525 3.868703 34 H 2.649753 4.587626 5.116981 6.016637 4.136121 35 H 6.394348 4.860310 5.746448 4.886341 6.514144 36 H 6.149230 5.780917 4.332973 6.391116 6.576132 37 H 7.005728 4.634507 5.942484 5.357876 7.589637 38 H 3.681414 5.662936 5.141184 5.599651 3.149107 39 H 4.699356 7.278290 3.375277 7.419476 4.306507 40 H 5.019332 8.504633 2.161953 9.976476 6.308735 41 H 5.786038 9.433601 2.144037 9.841826 5.563824 42 H 1.081225 6.933364 5.151055 8.175992 3.147224 43 H 7.604785 1.080540 9.817459 2.949982 8.465619 44 H 3.132855 8.480296 6.223482 8.477134 1.081300 45 H 9.022494 2.738773 11.351461 2.164044 9.449579 46 H 7.295195 4.034307 8.845758 2.145320 6.955695 47 H 10.738602 5.079314 13.199931 3.408909 10.782980 48 H 9.357036 5.899339 11.139338 3.408915 8.699905 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810714 6.135810 8.077101 7.514722 8.391472 33 H 5.711220 4.899762 6.804174 6.136616 6.993263 34 H 7.054634 6.459506 8.268191 7.765164 8.588250 35 H 6.218235 4.678480 7.157661 5.863349 7.011507 36 H 7.681739 6.358328 8.739065 7.596705 8.708123 37 H 6.509769 5.556582 7.608132 6.806762 7.743838 38 H 6.931552 5.233702 7.778650 6.306043 7.511939 39 H 8.809198 7.014406 9.693005 8.088995 9.378342 40 H 11.146722 10.229914 12.381615 11.560010 12.577644 41 H 11.223116 9.490946 12.155840 10.570247 11.864579 42 H 9.169125 8.471521 10.276726 9.657569 10.504957 43 H 2.928294 4.320994 4.264206 5.322746 5.305434 44 H 9.610172 8.100024 10.308249 8.911109 9.992328 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308632 3.266093 0.000000 34 H 9.947892 2.613180 1.780647 0.000000 35 H 8.253533 3.059570 4.236407 4.734749 0.000000 36 H 9.986892 2.501909 4.709841 4.536120 1.776806 37 H 9.053691 2.480242 4.848699 4.879250 1.774771 38 H 8.676359 4.034271 2.581471 3.457317 3.469740 39 H 10.526384 4.294649 4.527794 4.586462 3.524158 40 H 13.934620 4.494936 6.149072 4.652556 6.469013 41 H 13.009058 5.783252 6.605272 6.127336 5.557050 42 H 11.772430 4.907615 3.594989 2.551402 6.828958 43 H 6.640988 5.149685 4.662026 5.370416 5.916746 44 H 10.962723 6.969927 4.761705 5.188189 7.111028 45 H 4.582912 6.844991 5.921206 7.079204 6.683537 46 H 4.601502 5.562979 4.407061 5.949246 3.821423 47 H 2.673087 8.957347 7.696072 9.110786 8.177103 48 H 2.675442 8.042474 6.624649 8.287362 6.081222 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810021 0.000000 39 H 3.128243 4.679204 2.436521 0.000000 40 H 4.977239 6.168503 6.063165 4.950504 0.000000 41 H 4.501196 6.270264 4.793162 2.503316 4.298257 42 H 6.415366 7.181846 4.510657 5.360610 4.650397 43 H 6.817139 5.595818 6.657952 8.339776 9.342865 44 H 7.260025 8.336293 3.674932 4.696782 7.128558 45 H 7.993407 6.720390 7.462403 9.316082 11.186724 46 H 5.525592 4.944530 4.318981 5.993804 9.470395 47 H 9.725541 8.521671 8.810689 10.751652 13.286365 48 H 7.841942 7.221244 6.389112 8.062071 11.900639 41 42 43 44 45 41 H 0.000000 42 H 6.239349 0.000000 43 H 10.478926 7.598370 0.000000 44 H 5.837699 4.163681 9.288344 0.000000 45 H 11.662564 9.220917 2.269537 10.095457 0.000000 46 H 8.469996 7.912981 4.787389 7.344907 4.295206 47 H 13.207953 11.094161 4.716701 11.239915 2.456075 48 H 10.513081 10.057323 6.343997 8.869095 4.957936 46 47 48 46 H 0.000000 47 H 4.957703 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379640822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2534 2093. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1476 494. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 -0.000000445 -0.000000568 2 9 0.000000169 -0.000000827 -0.000000215 3 9 0.000000108 0.000000182 -0.000000157 4 8 0.000000033 0.000000390 0.000000122 5 7 -0.000000312 -0.000000353 0.000000651 6 7 -0.000000122 0.000000217 -0.000000265 7 7 0.000000266 0.000000453 0.000001421 8 7 0.000000251 -0.000000115 0.000001903 9 7 -0.000000196 0.000001014 0.000000188 10 6 0.000000150 -0.000000023 0.000000038 11 6 0.000000201 -0.000000217 -0.000000496 12 6 0.000000031 -0.000000535 0.000000338 13 6 0.000000112 0.000000007 0.000000077 14 6 0.000000055 0.000000314 -0.000000877 15 6 0.000000193 -0.000000605 -0.000000594 16 6 -0.000000086 -0.000000432 -0.000000044 17 6 -0.000000202 0.000000511 -0.000000213 18 6 0.000000115 -0.000000129 -0.000000459 19 6 -0.000000109 -0.000000329 -0.000000436 20 6 -0.000000184 0.000000489 0.000000055 21 6 -0.000000267 -0.000000828 0.000001055 22 6 0.000000127 -0.000001115 -0.000000544 23 6 0.000000122 0.000000109 -0.000000022 24 6 -0.000000039 0.000000062 -0.000000397 25 6 -0.000000661 -0.000000577 0.000000977 26 6 0.000000078 -0.000000217 -0.000000304 27 6 0.000000008 0.000000516 -0.000000140 28 6 0.000000045 0.000000062 -0.000000248 29 6 -0.000000127 0.000000747 0.000000030 30 6 -0.000000111 0.000000543 -0.000000080 31 6 0.000000127 0.000000869 -0.000000009 32 1 0.000000082 -0.000000452 -0.000000639 33 1 -0.000000013 -0.000000468 0.000000430 34 1 -0.000000010 -0.000000839 0.000000276 35 1 0.000000058 0.000000614 -0.000000753 36 1 0.000000069 0.000000393 -0.000000929 37 1 0.000000151 0.000000217 -0.000001252 38 1 -0.000000094 0.000000478 0.000000513 39 1 -0.000000050 0.000000789 0.000000110 40 1 0.000000162 -0.000000649 -0.000000317 41 1 -0.000000036 0.000000884 0.000000089 42 1 -0.000000090 -0.000001010 0.000000998 43 1 0.000000221 -0.000001074 -0.000000516 44 1 -0.000000272 0.000000319 0.000001786 45 1 0.000000122 -0.000000643 -0.000000425 46 1 -0.000000027 0.000000690 -0.000000067 47 1 0.000000087 -0.000000145 -0.000000232 48 1 -0.000000112 0.000001158 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000075 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -4.09D-11 DEPred=-2.47D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.34443941D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.441201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735700 2.573465 2 9 0 -3.567712 -1.080805 1.756221 3 9 0 -7.015165 -1.102657 -1.407332 4 8 0 -0.869541 0.254838 -1.276629 5 7 0 -2.101417 2.039942 0.701056 6 7 0 1.542117 -1.029965 0.243578 7 7 0 -1.792109 2.733225 -0.416290 8 7 0 -3.458190 3.759792 0.705538 9 7 0 8.625539 0.996962 -1.659496 10 6 0 -1.554068 -0.222827 -0.148142 11 6 0 -0.890934 -1.577606 0.259576 12 6 0 -1.412767 0.801643 1.002531 13 6 0 -3.035295 -0.462274 -0.472183 14 6 0 -0.803683 -2.531192 -0.935095 15 6 0 0.471257 -1.400484 0.875065 16 6 0 -3.968249 -0.876546 0.479095 17 6 0 -3.517115 -0.278012 -1.770391 18 6 0 2.642941 -0.980764 1.068929 19 6 0 -5.306170 -1.098204 0.197459 20 6 0 -4.851312 -0.488161 -2.104647 21 6 0 -3.097138 2.664159 1.352001 22 6 0 2.394492 -1.330947 2.373641 23 6 0 -5.726274 -0.895031 -1.109085 24 6 0 3.935804 -0.567072 0.504065 25 6 0 -2.635855 3.752548 -0.368691 26 6 0 5.120708 -0.612713 1.253607 27 6 0 3.993196 -0.111768 -0.821302 28 6 0 6.326436 -0.211333 0.702656 29 6 0 5.194621 0.291287 -1.382632 30 6 0 6.371503 0.245298 -0.622806 31 6 0 7.614128 0.659703 -1.195125 32 1 0 -1.539167 -2.019390 1.023186 33 1 0 -0.350887 1.020551 1.141932 34 1 0 -1.825749 0.413260 1.933565 35 1 0 -0.142107 -2.116923 -1.697050 36 1 0 -1.792069 -2.691356 -1.373489 37 1 0 -0.407288 -3.498345 -0.614845 38 1 0 -1.043316 1.214374 -1.337375 39 1 0 -2.808361 0.031745 -2.530126 40 1 0 -5.993342 -1.417638 0.971684 41 1 0 -5.213282 -0.341963 -3.116034 42 1 0 -3.514939 2.294117 2.278046 43 1 0 3.077212 -1.367800 3.210362 44 1 0 -2.648516 4.514069 -1.136242 45 1 0 5.108011 -0.972553 2.277368 46 1 0 3.076940 -0.078984 -1.400278 47 1 0 7.237936 -0.251486 1.289551 48 1 0 5.229512 0.643805 -2.408115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434414 0.000000 3 F 8.741261 4.679046 0.000000 4 O 4.623868 4.273435 6.295123 0.000000 5 N 5.083523 3.605891 6.202109 2.935192 0.000000 6 N 2.562773 5.329262 8.715381 3.126954 4.786330 7 N 5.943727 4.734912 6.555645 2.780957 1.350842 8 N 7.164145 4.954524 6.384333 4.786940 2.190602 9 N 9.356668 12.831977 15.783017 9.531731 11.033023 10 C 3.868393 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364776 2.391283 3.840160 12 C 3.680459 2.958960 6.389106 2.405964 1.448624 13 C 5.015971 2.373148 4.138110 2.419065 2.917139 14 C 3.915310 4.121488 6.391106 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027807 4.299472 16 C 5.225325 1.353957 3.590742 3.736923 3.469904 17 C 6.255215 3.617186 3.612230 2.745429 3.672215 18 C 2.539673 6.249367 9.971246 4.400669 5.636393 19 C 6.528647 2.335011 2.344363 4.866964 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671745 21 C 5.965236 3.795996 6.095388 4.204368 1.343442 22 C 1.713746 5.999305 10.143447 5.147145 5.862903 23 C 7.489787 3.592197 1.339141 4.993809 5.003026 24 C 3.981609 7.624603 11.129421 5.190159 6.579009 25 C 7.083930 5.361427 6.620434 4.022212 2.088780 26 C 4.709849 8.715525 12.433827 6.560322 7.713688 27 C 4.973598 8.046738 11.068393 4.897748 6.640161 28 C 6.084225 9.988000 13.536796 7.477766 8.723357 29 C 6.292200 9.408162 12.289124 6.065198 7.786637 30 C 6.770533 10.305645 13.477216 7.270508 8.761491 31 C 8.196128 11.695015 14.736593 8.493716 9.994618 32 H 2.772039 2.352292 6.060889 3.302977 4.110726 33 H 3.292263 3.891146 7.444419 2.589355 2.073134 34 H 3.408378 2.301763 6.355284 3.353323 2.059409 35 H 4.377552 4.973268 6.953532 2.516181 5.183564 36 H 4.786385 3.942317 5.459472 3.088770 5.175385 37 H 3.819869 4.631926 7.073287 3.839013 5.939216 38 H 5.213667 4.605514 6.405974 0.977035 2.440562 39 H 6.462996 4.493012 4.499415 2.319493 3.869517 40 H 6.929772 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597133 4.754752 5.470590 42 H 5.868726 3.415433 6.113237 4.877755 2.132966 43 H 2.449011 6.808224 11.101778 6.192165 6.687864 44 H 8.019485 6.365051 7.119602 4.617955 3.129902 45 H 4.442810 8.692035 12.671438 7.061764 7.970930 46 H 4.898034 7.424186 10.143892 3.962504 5.976691 47 H 6.786613 10.847470 14.530952 8.518969 9.634339 48 H 7.114954 9.884692 12.409022 6.215304 8.084470 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609533 10.634264 12.619158 0.000000 10 C 3.223550 2.977720 4.496188 10.363228 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387114 1.547111 13 C 4.667686 3.429264 4.403602 11.811611 1.535048 14 C 3.024191 5.381472 7.022433 10.093704 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517530 4.309031 4.669804 12.910737 2.578574 17 C 5.497030 3.725156 4.736830 12.209911 2.547213 18 C 1.376750 5.972375 7.734903 6.866381 4.435157 19 C 6.848782 5.234994 5.222385 14.210226 3.868332 20 C 6.832543 4.752537 5.280439 13.565739 3.843193 21 C 6.033062 2.198800 1.322379 12.217603 3.600858 22 C 2.313937 6.467522 7.934235 7.778901 4.814400 23 C 7.394418 5.396468 5.486752 14.486447 4.333887 24 C 2.451910 6.674429 8.569335 5.396371 5.539185 25 C 6.379871 1.324081 1.352869 11.665266 4.125835 26 C 3.741734 7.859447 9.644515 4.833329 6.831511 27 C 2.825746 6.459705 8.534833 4.836368 5.589063 28 C 4.875512 8.708229 10.559771 3.510786 7.926307 29 C 4.210825 7.463999 9.553121 3.513664 6.879904 30 C 5.069505 8.536802 10.523261 2.592375 7.953560 31 C 6.464841 9.663508 11.654154 1.162900 9.269890 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931744 2.727349 4.165239 9.403445 2.158223 34 H 4.035031 3.302301 3.920739 11.067079 2.193609 35 H 2.790004 5.280795 7.162724 9.304263 2.824951 36 H 4.061025 5.508386 6.979658 11.054956 2.766180 37 H 3.260363 6.386675 7.983231 10.143522 3.501704 38 H 3.771065 1.927693 4.060082 9.676663 1.934087 39 H 5.267572 3.577578 4.978969 11.507550 2.704054 40 H 7.580473 6.066835 5.770928 15.048757 4.731673 41 H 7.575999 5.333838 5.874450 13.979528 4.713006 42 H 6.384543 3.228064 2.150396 12.828798 4.008292 43 H 3.357448 7.326753 8.676280 7.751874 5.834318 44 H 7.085311 2.103133 2.148642 11.821513 4.961084 45 H 4.105508 8.282526 9.911888 5.634794 7.129409 46 H 2.441784 5.708274 7.866295 5.657898 4.799456 47 H 5.843154 9.662304 11.438468 3.490121 8.908823 48 H 4.840440 7.591852 9.740656 3.495447 7.202464 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395334 3.840868 4.487819 17 C 3.564624 3.644590 1.396942 3.624535 4.915841 18 C 3.674172 4.430592 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858860 5.824876 20 C 4.739308 4.810587 2.442033 4.682428 6.167719 21 C 4.904416 2.535390 3.620228 6.122288 5.429754 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543380 7.039906 5.328385 3.582639 25 C 5.643582 3.476210 4.234972 6.569860 6.144495 26 C 6.169194 6.689524 8.337948 6.600711 4.730885 27 C 5.212648 5.777986 7.045881 5.373696 4.116128 28 C 7.358903 7.810973 9.438498 7.674801 5.977201 29 C 6.574464 7.043226 8.314343 6.644270 5.501768 30 C 7.539533 7.971580 9.434574 7.699981 6.305959 31 C 8.913910 9.291645 10.732740 9.006052 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441655 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745171 39 H 3.748196 3.875577 2.128540 3.623742 4.939888 40 H 5.154343 5.089973 3.427464 5.639891 6.465343 41 H 5.621766 5.719645 3.427543 5.384588 7.025903 42 H 5.094101 2.876377 3.923201 6.399906 5.613215 43 H 4.949479 5.453523 7.193321 5.796520 3.499384 44 H 6.491989 4.459096 5.035331 7.285573 6.982856 45 H 6.358058 6.877028 8.610102 6.906330 4.863031 46 H 4.554668 5.167830 6.194166 4.613995 3.703125 47 H 8.300480 8.719296 10.425326 8.649494 6.876042 48 H 7.036412 7.468419 8.560274 6.974944 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638268 6.819230 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153409 2.424611 0.000000 21 C 3.749318 4.310694 6.805446 4.513110 4.996265 22 C 6.654341 7.295805 1.373546 8.005632 8.559616 23 C 2.369242 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797609 1.470274 9.262300 9.166516 25 C 4.891066 4.357384 7.234409 5.566049 5.089736 26 C 9.125712 9.157979 2.511752 10.491470 10.523050 27 C 8.103119 7.571868 2.480184 9.406867 8.945053 28 C 10.318577 10.149676 3.780782 11.677298 11.528211 29 C 9.422741 8.738925 3.760231 10.709528 10.101961 30 C 10.458642 9.968729 4.274034 11.783288 11.343958 31 C 11.803158 11.185474 5.703488 13.113491 12.551177 32 H 2.739081 3.840410 4.309393 3.964936 4.806070 33 H 4.138073 4.493651 3.601888 5.471379 5.750680 34 H 2.892989 4.130117 4.760261 4.172759 5.125793 35 H 4.573129 3.844172 4.086317 5.594149 4.999562 36 H 3.385463 2.992916 5.344235 4.165923 3.840264 37 H 4.555324 4.623511 4.298512 5.515393 5.570464 38 H 4.028244 2.921369 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399965 1.084112 42 H 3.673529 4.796425 7.078579 4.364080 5.360500 43 H 7.572296 8.335508 2.219037 8.912428 9.585645 44 H 5.780116 4.911278 7.940749 6.351338 5.550894 45 H 9.253188 9.552986 2.745353 10.620592 10.891502 46 H 7.335042 6.607432 2.664310 8.594656 7.969990 47 H 11.252828 11.181909 4.657736 12.619992 12.558922 48 H 9.759419 8.818159 4.628111 10.992007 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063312 8.846821 0.000000 24 C 7.786021 2.540563 9.801304 0.000000 25 C 2.087619 7.659419 5.630175 7.912492 0.000000 26 C 8.847630 3.033577 11.104911 1.402817 9.047189 27 C 7.918450 3.774905 9.755226 1.402566 7.686489 28 C 9.873898 4.416549 12.207280 2.425100 9.858134 29 C 9.047762 4.958019 10.988545 2.425083 8.621181 30 C 9.970251 5.223012 12.161128 2.803999 9.669430 31 C 11.190930 6.628980 13.430970 4.233473 10.738289 32 H 4.946819 4.215609 4.831421 5.688059 6.037823 33 H 3.207409 3.818868 6.134438 4.615532 3.868704 34 H 2.649753 4.587631 5.116976 6.016645 4.136121 35 H 6.394346 4.860310 5.746447 4.886338 6.514139 36 H 6.149230 5.780916 4.332974 6.391113 6.576130 37 H 7.005728 4.634505 5.942485 5.357870 7.589634 38 H 3.681413 5.662934 5.141187 5.599651 3.149104 39 H 4.699351 7.278292 3.375277 7.419478 4.306499 40 H 5.019332 8.504631 2.161953 9.976475 6.308735 41 H 5.786032 9.433602 2.144037 9.841828 5.563816 42 H 1.081225 6.933369 5.151051 8.176000 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465620 44 H 3.132855 8.480297 6.223480 8.477139 1.081300 45 H 9.022552 2.738777 11.351467 2.164044 9.449638 46 H 7.295143 4.034304 8.845751 2.145321 6.955634 47 H 10.738652 5.079315 13.199938 3.408909 10.783033 48 H 9.356997 5.899336 11.139334 3.408914 8.699858 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391471 33 H 5.711250 4.899744 6.804200 6.136604 6.993271 34 H 7.054660 6.459495 8.268215 7.765155 8.588258 35 H 6.218219 4.678495 7.157647 5.863361 7.011504 36 H 7.681724 6.358339 8.739052 7.596715 8.708121 37 H 6.509741 5.556598 7.608107 6.806775 7.743831 38 H 6.931568 5.233683 7.778664 6.306029 7.511941 39 H 8.809205 7.014404 9.693012 8.088994 9.378346 40 H 11.146725 10.229909 12.381618 11.560006 12.577644 41 H 11.223120 9.490945 12.155845 10.570248 11.864582 42 H 9.169162 8.471501 10.276760 9.657552 10.504966 43 H 2.928297 4.320990 4.264207 5.322742 5.305432 44 H 9.610210 8.099994 10.308286 8.911083 9.992336 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308641 3.266091 0.000000 34 H 9.947900 2.613179 1.780647 0.000000 35 H 8.253530 3.059570 4.236408 4.734748 0.000000 36 H 9.986890 2.501908 4.709841 4.536119 1.776806 37 H 9.053685 2.480243 4.848698 4.879250 1.774771 38 H 8.676361 4.034271 2.581471 3.457316 3.469738 39 H 10.526388 4.294652 4.527795 4.586460 3.524160 40 H 13.934620 4.494934 6.149069 4.652551 6.469010 41 H 13.009062 5.783254 6.605272 6.127332 5.557051 42 H 11.772440 4.907615 3.594989 2.551402 6.828957 43 H 6.640986 5.149686 4.662026 5.370420 5.916746 44 H 10.962732 6.969926 4.761707 5.188189 7.111024 45 H 4.582913 6.844984 5.921253 7.079244 6.683510 46 H 4.601502 5.562984 4.407018 5.949216 3.821457 47 H 2.673087 8.957342 7.696110 9.110820 8.177082 48 H 2.675442 8.042478 6.624622 8.287343 6.081244 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810021 0.000000 39 H 3.128249 4.679208 2.436524 0.000000 40 H 4.977236 6.168502 6.063167 4.950504 0.000000 41 H 4.501201 6.270269 4.793165 2.503316 4.298257 42 H 6.415366 7.181847 4.510657 5.360606 4.650396 43 H 6.817139 5.595817 6.657950 8.339778 9.342864 44 H 7.260023 8.336291 3.674930 4.696775 7.128559 45 H 7.993381 6.720345 7.462429 9.316091 11.186730 46 H 5.525618 4.944571 4.318940 5.993796 9.470386 47 H 9.725521 8.521636 8.810711 10.751662 13.286372 48 H 7.841961 7.221270 6.389085 8.062066 11.900632 41 42 43 44 45 41 H 0.000000 42 H 6.239342 0.000000 43 H 10.478928 7.598375 0.000000 44 H 5.837692 4.163681 9.288344 0.000000 45 H 11.662569 9.220975 2.269546 10.095517 0.000000 46 H 8.469992 7.912935 4.787384 7.344842 4.295206 47 H 13.207960 11.094212 4.716705 11.239970 2.456075 48 H 10.513080 10.057288 6.343992 8.869044 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740794 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382250890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1715. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1715. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3515 3300. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000322 -0.000001373 -0.000000721 2 9 0.000000044 -0.000000840 -0.000000268 3 9 -0.000000030 0.000000150 -0.000000166 4 8 -0.000000148 0.000000448 0.000000188 5 7 0.000000149 -0.000000378 0.000001025 6 7 0.000000151 -0.000000284 -0.000000519 7 7 -0.000000581 -0.000000332 0.000000746 8 7 -0.000000633 -0.000000759 0.000001142 9 7 -0.000000030 0.000001058 0.000000132 10 6 -0.000000105 -0.000000026 -0.000000059 11 6 0.000000014 -0.000000100 -0.000000524 12 6 -0.000000079 -0.000000346 0.000000391 13 6 -0.000000057 0.000000041 -0.000000149 14 6 0.000000150 0.000000279 -0.000000864 15 6 0.000000004 0.000000010 -0.000000388 16 6 0.000000131 -0.000000342 -0.000000300 17 6 0.000000078 0.000000436 0.000000224 18 6 0.000000052 -0.000000388 -0.000000359 19 6 0.000000203 -0.000000352 -0.000000033 20 6 0.000000070 0.000000552 -0.000000035 21 6 0.000000060 -0.000000478 0.000001180 22 6 0.000000129 -0.000000415 -0.000000452 23 6 -0.000000126 0.000000123 -0.000000249 24 6 0.000000117 -0.000000043 -0.000000188 25 6 0.000000296 0.000000561 0.000002011 26 6 0.000000049 -0.000000212 -0.000000334 27 6 -0.000000061 0.000000486 -0.000000121 28 6 0.000000013 0.000000039 -0.000000176 29 6 -0.000000014 0.000000784 -0.000000047 30 6 0.000000018 0.000000547 -0.000000048 31 6 -0.000000182 0.000000796 0.000000094 32 1 0.000000162 -0.000000460 -0.000000694 33 1 -0.000000018 -0.000000413 0.000000417 34 1 0.000000062 -0.000000787 0.000000223 35 1 0.000000039 0.000000610 -0.000000719 36 1 0.000000109 0.000000430 -0.000000880 37 1 0.000000146 0.000000203 -0.000001235 38 1 -0.000000115 0.000000400 0.000000517 39 1 -0.000000095 0.000000786 0.000000148 40 1 0.000000037 -0.000000675 -0.000000313 41 1 -0.000000107 0.000000880 0.000000041 42 1 -0.000000023 -0.000001031 0.000000971 43 1 0.000000107 -0.000000987 -0.000000582 44 1 -0.000000258 0.000000247 0.000001761 45 1 0.000000096 -0.000000546 -0.000000515 46 1 -0.000000065 0.000000654 -0.000000087 47 1 0.000000021 -0.000000102 -0.000000292 48 1 -0.000000102 0.000001149 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000069 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -1.41D-11 DEPred=-2.44D-11 R= 5.77D-01 Trust test= 5.77D-01 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.18834990D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 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0.00000 0.00000 -0.00892 D85 0.00209 0.00000 0.00000 0.00001 0.00001 0.00210 D86 -3.13419 0.00000 0.00000 -0.00000 -0.00000 -3.13419 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D89 -3.03676 -0.00000 0.00000 -0.00002 -0.00002 -3.03678 D90 0.10565 -0.00000 0.00000 -0.00002 -0.00002 0.10563 D91 0.11071 -0.00000 0.00000 -0.00002 -0.00002 0.11069 D92 -3.03006 -0.00000 0.00000 -0.00002 -0.00002 -3.03009 D93 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00000 -0.00000 0.01444 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-1.618112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735722 2.573459 2 9 0 -3.567716 -1.080802 1.756221 3 9 0 -7.015165 -1.102650 -1.407335 4 8 0 -0.869542 0.254837 -1.276629 5 7 0 -2.101413 2.039941 0.701060 6 7 0 1.542117 -1.029972 0.243575 7 7 0 -1.792108 2.733224 -0.416287 8 7 0 -3.458186 3.759792 0.705545 9 7 0 8.625535 0.996973 -1.659495 10 6 0 -1.554068 -0.222828 -0.148141 11 6 0 -0.890935 -1.577609 0.259574 12 6 0 -1.412764 0.801641 1.002533 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803687 -2.531194 -0.935097 15 6 0 0.471256 -1.400492 0.875062 16 6 0 -3.968251 -0.876543 0.479095 17 6 0 -3.517114 -0.278010 -1.770391 18 6 0 2.642941 -0.980770 1.068927 19 6 0 -5.306172 -1.098199 0.197457 20 6 0 -4.851311 -0.488157 -2.104649 21 6 0 -3.097132 2.664158 1.352006 22 6 0 2.394493 -1.330957 2.373638 23 6 0 -5.726275 -0.895026 -1.109087 24 6 0 3.935803 -0.567075 0.504064 25 6 0 -2.635848 3.752551 -0.368682 26 6 0 5.120703 -0.612690 1.253614 27 6 0 3.993198 -0.111791 -0.821310 28 6 0 6.326430 -0.211307 0.702663 29 6 0 5.194622 0.291268 -1.382640 30 6 0 6.371500 0.245303 -0.622806 31 6 0 7.614125 0.659711 -1.195124 32 1 0 -1.539169 -2.019392 1.023184 33 1 0 -0.350883 1.020548 1.141932 34 1 0 -1.825745 0.413258 1.933567 35 1 0 -0.142110 -2.116926 -1.697051 36 1 0 -1.792074 -2.691355 -1.373491 37 1 0 -0.407295 -3.498348 -0.614848 38 1 0 -1.043316 1.214373 -1.337374 39 1 0 -2.808358 0.031746 -2.530125 40 1 0 -5.993345 -1.417631 0.971681 41 1 0 -5.213279 -0.341959 -3.116036 42 1 0 -3.514932 2.294116 2.278051 43 1 0 3.077213 -1.367813 3.210359 44 1 0 -2.648509 4.514073 -1.136233 45 1 0 5.108003 -0.972511 2.277381 46 1 0 3.076945 -0.079025 -1.400292 47 1 0 7.237927 -0.251440 1.289564 48 1 0 5.229516 0.643770 -2.408128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623873 4.273435 6.295121 0.000000 5 N 5.083535 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126955 4.786331 7 N 5.943739 4.734909 6.555642 2.780956 1.350842 8 N 7.164158 4.954519 6.384333 4.786940 2.190603 9 N 9.356668 12.831977 15.783014 9.531728 11.033015 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106754 6.364776 2.391284 3.840161 12 C 3.680470 2.958962 6.389107 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121491 6.391104 2.807660 5.025572 15 C 1.752094 4.146316 7.832277 3.027809 4.299474 16 C 5.225331 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249371 9.971246 4.400669 5.636392 19 C 6.528653 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965248 3.795993 6.095392 4.204368 1.343442 22 C 1.713746 5.999309 10.143448 5.147145 5.862903 23 C 7.489792 3.592197 1.339141 4.993807 5.003027 24 C 3.981608 7.624605 11.129420 5.190158 6.579005 25 C 7.083941 5.361426 6.620439 4.022214 2.088780 26 C 4.709848 8.715524 12.433825 6.560317 7.713671 27 C 4.973598 8.046742 11.068392 4.897751 6.640169 28 C 6.084225 9.987999 13.536793 7.477760 8.723340 29 C 6.292201 9.408166 12.289122 6.065199 7.786641 30 C 6.770533 10.305645 13.477213 7.270506 8.761484 31 C 8.196128 11.695015 14.736590 8.493713 9.994609 32 H 2.772038 2.352296 6.060890 3.302977 4.110726 33 H 3.292276 3.891148 7.444420 2.589354 2.073134 34 H 3.408388 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973270 6.953530 2.516183 5.183565 36 H 4.786382 3.942319 5.459470 3.088769 5.175385 37 H 3.819861 4.631928 7.073285 3.839014 5.939217 38 H 5.213675 4.605513 6.405972 0.977034 2.440562 39 H 6.462997 4.493011 4.499416 2.319490 3.869519 40 H 6.929779 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470592 42 H 5.868737 3.415430 6.113242 4.877755 2.132966 43 H 2.449010 6.808228 11.101779 6.192166 6.687864 44 H 8.019496 6.365049 7.119604 4.617957 3.129902 45 H 4.442809 8.692033 12.671436 7.061757 7.970905 46 H 4.898034 7.424193 10.143892 3.962513 5.976711 47 H 6.786612 10.847467 14.530949 8.518962 9.634316 48 H 7.114955 9.884697 12.409020 6.215308 8.084482 6 7 8 9 10 6 N 0.000000 7 N 5.070908 0.000000 8 N 6.939616 2.255696 0.000000 9 N 7.609533 10.634257 12.619148 0.000000 10 C 3.223551 2.977719 4.496188 10.363225 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562501 12 C 3.558390 2.426513 3.608685 10.387107 1.547112 13 C 4.667686 3.429262 4.403601 11.811608 1.535048 14 C 3.024192 5.381472 7.022434 10.093708 2.551651 15 C 1.297229 4.886513 6.488280 8.869277 2.556516 16 C 5.517532 4.309029 4.669802 12.910735 2.578575 17 C 5.497028 3.725155 4.736832 12.209906 2.547212 18 C 1.376750 5.972376 7.734903 6.866381 4.435156 19 C 6.848784 5.234991 5.222382 14.210224 3.868332 20 C 6.832542 4.752535 5.280441 13.565734 3.843193 21 C 6.033063 2.198800 1.322379 12.217593 3.600859 22 C 2.313937 6.467524 7.934236 7.778902 4.814400 23 C 7.394418 5.396465 5.486751 14.486444 4.333887 24 C 2.451910 6.674427 8.569331 5.396371 5.539184 25 C 6.379872 1.324081 1.352869 11.665254 4.125837 26 C 3.741735 7.859431 9.644496 4.833329 6.831506 27 C 2.825745 6.459715 8.534844 4.836368 5.589065 28 C 4.875513 8.708213 10.559751 3.510786 7.926301 29 C 4.210825 7.464006 9.553128 3.513664 6.879905 30 C 5.069505 8.536796 10.523254 2.592375 7.953558 31 C 6.464841 9.663501 11.654145 1.162900 9.269887 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931744 2.727349 4.165239 9.403437 2.158223 34 H 4.035030 3.302301 3.920739 11.067071 2.193609 35 H 2.790004 5.280796 7.162726 9.304267 2.824952 36 H 4.061025 5.508384 6.979657 11.054960 2.766180 37 H 3.260365 6.386676 7.983230 10.143531 3.501704 38 H 3.771067 1.927693 4.060082 9.676658 1.934087 39 H 5.267570 3.577578 4.978972 11.507544 2.704053 40 H 7.580475 6.066832 5.770924 15.048756 4.731674 41 H 7.575997 5.333837 5.874453 13.979522 4.713006 42 H 6.384543 3.228064 2.150396 12.828788 4.008292 43 H 3.357448 7.326755 8.676281 7.751875 5.834318 44 H 7.085312 2.103133 2.148642 11.821500 4.961085 45 H 4.105510 8.282503 9.911859 5.634793 7.129402 46 H 2.441781 5.708299 7.866320 5.657898 4.799462 47 H 5.843155 9.662281 11.438439 3.490120 8.908816 48 H 4.840439 7.591867 9.740673 3.495448 7.202468 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430591 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858860 5.824878 20 C 4.739307 4.810588 2.442033 4.682425 6.167718 21 C 4.904417 2.535390 3.620229 6.122289 5.429756 22 C 3.914606 4.574178 6.191600 4.755697 2.439139 23 C 5.071456 5.093525 2.798980 5.190297 6.527000 24 C 4.937444 5.543376 7.039904 5.328388 3.582640 25 C 5.643584 3.476210 4.234975 6.569863 6.144497 26 C 6.169196 6.689511 8.337944 6.600721 4.730886 27 C 5.212647 5.777991 7.045882 5.373692 4.116127 28 C 7.358904 7.810961 9.438493 7.674810 5.977202 29 C 6.574464 7.043229 8.314343 6.644268 5.501768 30 C 7.539533 7.971574 9.434572 7.699985 6.305959 31 C 8.913910 9.291639 10.732737 9.006056 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706799 1.093046 3.441654 37 H 2.165124 4.702850 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745173 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621765 5.719646 3.427543 5.384584 7.025902 42 H 5.094101 2.876376 3.923202 6.399905 5.613216 43 H 4.949479 5.453523 7.193321 5.796520 3.499383 44 H 6.491990 4.459096 5.035333 7.285576 6.982859 45 H 6.358062 6.877009 8.610096 6.906344 4.863033 46 H 4.554666 5.167845 6.194170 4.613984 3.703123 47 H 8.300482 8.719279 10.425320 8.649506 6.876043 48 H 7.036411 7.468427 8.560275 6.974937 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749318 4.310697 6.805445 4.513111 4.996269 22 C 6.654344 7.295804 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262300 9.166514 25 C 4.891067 4.357390 7.234408 5.566051 5.089741 26 C 9.125710 9.157974 2.511752 10.491468 10.523046 27 C 8.103121 7.571867 2.480184 9.406868 8.945051 28 C 10.318574 10.149670 3.780783 11.677296 11.528206 29 C 9.422742 8.738922 3.760231 10.709528 10.101958 30 C 10.458641 9.968725 4.274034 11.783286 11.343954 31 C 11.803157 11.185469 5.703488 13.113489 12.551172 32 H 2.739083 3.840409 4.309393 3.964938 4.806070 33 H 4.138074 4.493651 3.601887 5.471381 5.750681 34 H 2.892993 4.130120 4.760259 4.172763 5.125796 35 H 4.573130 3.844170 4.086318 5.594149 4.999559 36 H 3.385463 2.992912 5.344236 4.165922 3.840260 37 H 4.555324 4.623508 4.298515 5.515392 5.570460 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673529 4.796428 7.078577 4.364082 5.360505 43 H 7.572298 8.335507 2.219037 8.912430 9.585644 44 H 5.780116 4.911282 7.940748 6.351338 5.550898 45 H 9.253185 9.552980 2.745353 10.620589 10.891497 46 H 7.335047 6.607433 2.664309 8.594659 7.969990 47 H 11.252824 11.181902 4.657736 12.619989 12.558917 48 H 9.759422 8.818158 4.628111 10.992008 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786016 2.540563 9.801303 0.000000 25 C 2.087619 7.659419 5.630179 7.912487 0.000000 26 C 8.847612 3.033576 11.104908 1.402817 9.047168 27 C 7.918458 3.774906 9.755225 1.402567 7.686499 28 C 9.873878 4.416549 12.207277 2.425100 9.858112 29 C 9.047767 4.958019 10.988544 2.425083 8.621186 30 C 9.970243 5.223012 12.161125 2.803999 9.669420 31 C 11.190921 6.628980 13.430966 4.233473 10.738277 32 H 4.946819 4.215609 4.831422 5.688060 6.037825 33 H 3.207409 3.818869 6.134439 4.615528 3.868702 34 H 2.649754 4.587630 5.116980 6.016640 4.136121 35 H 6.394348 4.860310 5.746446 4.886340 6.514143 36 H 6.149230 5.780916 4.332971 6.391115 6.576133 37 H 7.005728 4.634506 5.942483 5.357875 7.589637 38 H 3.681414 5.662936 5.141184 5.599650 3.149106 39 H 4.699355 7.278290 3.375277 7.419474 4.306506 40 H 5.019333 8.504635 2.161953 9.976477 6.308736 41 H 5.786037 9.433601 2.144037 9.841824 5.563823 42 H 1.081225 6.933368 5.151055 8.175995 3.147224 43 H 7.604788 1.080540 9.817460 2.949981 8.465620 44 H 3.132855 8.480297 6.223482 8.477134 1.081300 45 H 9.022523 2.738775 11.351464 2.164044 9.449608 46 H 7.295164 4.034305 8.845752 2.145321 6.955659 47 H 10.738625 5.079314 13.199934 3.408909 10.783003 48 H 9.357010 5.899338 11.139333 3.408915 8.699874 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810712 6.135812 8.077100 7.514724 8.391472 33 H 5.711234 4.899750 6.804185 6.136606 6.993264 34 H 7.054647 6.459498 8.268202 7.765156 8.588252 35 H 6.218227 4.678490 7.157655 5.863358 7.011508 36 H 7.681732 6.358335 8.739060 7.596713 8.708124 37 H 6.509757 5.556594 7.608123 6.806774 7.743839 38 H 6.931559 5.233690 7.778655 6.306032 7.511937 39 H 8.809199 7.014401 9.693005 8.088990 9.378340 40 H 11.146725 10.229911 12.381617 11.560007 12.577644 41 H 11.223116 9.490942 12.155839 10.570243 11.864576 42 H 9.169143 8.471508 10.276741 9.657556 10.504958 43 H 2.928295 4.320992 4.264206 5.322744 5.305433 44 H 9.610189 8.100004 10.308263 8.911089 9.992326 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308633 3.266093 0.000000 34 H 9.947893 2.613180 1.780647 0.000000 35 H 8.253534 3.059570 4.236409 4.734749 0.000000 36 H 9.986893 2.501908 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848699 4.879250 1.774771 38 H 8.676357 4.034271 2.581471 3.457316 3.469740 39 H 10.526382 4.294650 4.527794 4.586462 3.524157 40 H 13.934620 4.494937 6.149072 4.652555 6.469011 41 H 13.009056 5.783253 6.605272 6.127335 5.557048 42 H 11.772431 4.907615 3.594989 2.551402 6.828957 43 H 6.640986 5.149686 4.662027 5.370419 5.916746 44 H 10.962720 6.969927 4.761705 5.188189 7.111027 45 H 4.582913 6.844988 5.921230 7.079224 6.683524 46 H 4.601503 5.562982 4.407036 5.949228 3.821443 47 H 2.673087 8.957345 7.696089 9.110802 8.177094 48 H 2.675442 8.042476 6.624631 8.287349 6.081236 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128244 4.679204 2.436521 0.000000 40 H 4.977236 6.168502 6.063165 4.950504 0.000000 41 H 4.501196 6.270265 4.793162 2.503316 4.298257 42 H 6.415365 7.181846 4.510657 5.360609 4.650398 43 H 6.817140 5.595818 6.657951 8.339776 9.342868 44 H 7.260025 8.336293 3.674932 4.696780 7.128558 45 H 7.993395 6.720369 7.462416 9.316084 11.186729 46 H 5.525607 4.944555 4.318957 5.993795 9.470390 47 H 9.725532 8.521656 8.810698 10.751654 13.286370 48 H 7.841955 7.221262 6.389094 8.062064 11.900634 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478927 7.598374 0.000000 44 H 5.837698 4.163681 9.288344 0.000000 45 H 11.662565 9.220947 2.269542 10.095487 0.000000 46 H 8.469990 7.912954 4.787387 7.344869 4.295206 47 H 13.207954 11.094185 4.716703 11.239939 2.456075 48 H 10.513076 10.057300 6.343994 8.869061 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379721127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3501 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2331 1775. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000005 -0.000000479 -0.000000509 2 9 0.000000141 -0.000000820 -0.000000274 3 9 0.000000030 0.000000169 -0.000000172 4 8 0.000000041 0.000000401 0.000000128 5 7 -0.000000259 -0.000000422 0.000000703 6 7 0.000000033 0.000000279 -0.000000290 7 7 0.000000263 0.000000456 0.000001476 8 7 0.000000297 -0.000000079 0.000001886 9 7 -0.000000131 0.000001035 0.000000161 10 6 0.000000077 -0.000000030 0.000000042 11 6 0.000000108 -0.000000173 -0.000000523 12 6 0.000000032 -0.000000539 0.000000373 13 6 0.000000038 -0.000000006 0.000000035 14 6 0.000000052 0.000000314 -0.000000891 15 6 0.000000164 -0.000000626 -0.000000571 16 6 0.000000003 -0.000000406 -0.000000065 17 6 -0.000000127 0.000000496 -0.000000098 18 6 0.000000082 -0.000000172 -0.000000437 19 6 -0.000000038 -0.000000339 -0.000000334 20 6 -0.000000117 0.000000513 0.000000014 21 6 -0.000000263 -0.000000839 0.000000993 22 6 0.000000147 -0.000001071 -0.000000620 23 6 0.000000107 0.000000111 -0.000000048 24 6 -0.000000033 0.000000053 -0.000000354 25 6 -0.000000759 -0.000000530 0.000000967 26 6 0.000000052 -0.000000215 -0.000000348 27 6 -0.000000006 0.000000502 -0.000000095 28 6 0.000000042 0.000000059 -0.000000232 29 6 -0.000000117 0.000000752 0.000000013 30 6 -0.000000074 0.000000542 -0.000000054 31 6 0.000000004 0.000000829 0.000000039 32 1 0.000000089 -0.000000451 -0.000000637 33 1 -0.000000026 -0.000000475 0.000000428 34 1 0.000000013 -0.000000825 0.000000246 35 1 0.000000069 0.000000618 -0.000000761 36 1 0.000000081 0.000000397 -0.000000920 37 1 0.000000162 0.000000196 -0.000001241 38 1 -0.000000100 0.000000456 0.000000506 39 1 -0.000000071 0.000000784 0.000000113 40 1 0.000000134 -0.000000655 -0.000000316 41 1 -0.000000059 0.000000883 0.000000070 42 1 -0.000000076 -0.000001014 0.000000992 43 1 0.000000183 -0.000001074 -0.000000548 44 1 -0.000000261 0.000000309 0.000001790 45 1 0.000000124 -0.000000616 -0.000000446 46 1 -0.000000016 0.000000678 -0.000000074 47 1 0.000000066 -0.000000129 -0.000000252 48 1 -0.000000107 0.000001149 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000065 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= 7.78D-11 DEPred=-1.62D-11 R=-4.81D+00 Trust test=-4.81D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.16370794D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 -0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 -0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 -0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00001 -0.00001 0.00645 D2 3.12353 -0.00000 0.00000 -0.00001 -0.00001 3.12352 D3 -0.00457 0.00000 0.00000 0.00001 0.00001 -0.00456 D4 3.13224 0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00001 -0.00001 0.00073 D10 -0.99324 -0.00000 0.00000 -0.00000 -0.00000 -0.99325 D11 1.09057 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-0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.633739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741261 -1.735702 2.573464 2 9 0 -3.567712 -1.080803 1.756222 3 9 0 -7.015166 -1.102658 -1.407330 4 8 0 -0.869542 0.254837 -1.276630 5 7 0 -2.101416 2.039942 0.701055 6 7 0 1.542117 -1.029965 0.243578 7 7 0 -1.792108 2.733225 -0.416291 8 7 0 -3.458188 3.759793 0.705537 9 7 0 8.625539 0.996964 -1.659495 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890934 -1.577607 0.259575 12 6 0 -1.412766 0.801643 1.002530 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803683 -2.531193 -0.935095 15 6 0 0.471256 -1.400485 0.875064 16 6 0 -3.968249 -0.876546 0.479096 17 6 0 -3.517116 -0.278013 -1.770391 18 6 0 2.642941 -0.980764 1.068929 19 6 0 -5.306170 -1.098203 0.197460 20 6 0 -4.851313 -0.488162 -2.104647 21 6 0 -3.097136 2.664159 1.352000 22 6 0 2.394492 -1.330948 2.373641 23 6 0 -5.726275 -0.895031 -1.109084 24 6 0 3.935804 -0.567072 0.504065 25 6 0 -2.635854 3.752548 -0.368692 26 6 0 5.120708 -0.612715 1.253607 27 6 0 3.993195 -0.111765 -0.821300 28 6 0 6.326436 -0.211335 0.702656 29 6 0 5.194620 0.291291 -1.382630 30 6 0 6.371502 0.245299 -0.622805 31 6 0 7.614128 0.659705 -1.195123 32 1 0 -1.539168 -2.019390 1.023186 33 1 0 -0.350885 1.020551 1.141931 34 1 0 -1.825748 0.413260 1.933564 35 1 0 -0.142107 -2.116925 -1.697049 36 1 0 -1.792070 -2.691356 -1.373489 37 1 0 -0.407289 -3.498346 -0.614844 38 1 0 -1.043316 1.214373 -1.337377 39 1 0 -2.808362 0.031744 -2.530126 40 1 0 -5.993342 -1.417636 0.971685 41 1 0 -5.213283 -0.341965 -3.116034 42 1 0 -3.514937 2.294118 2.278045 43 1 0 3.077212 -1.367802 3.210362 44 1 0 -2.648515 4.514069 -1.136244 45 1 0 5.108011 -0.972558 2.277367 46 1 0 3.076939 -0.078979 -1.400276 47 1 0 7.237937 -0.251489 1.289550 48 1 0 5.229511 0.643811 -2.408112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434414 0.000000 3 F 8.741261 4.679046 0.000000 4 O 4.623869 4.273435 6.295123 0.000000 5 N 5.083524 3.605891 6.202109 2.935192 0.000000 6 N 2.562773 5.329261 8.715381 3.126955 4.786329 7 N 5.943728 4.734912 6.555645 2.780957 1.350842 8 N 7.164146 4.954523 6.384334 4.786940 2.190602 9 N 9.356668 12.831976 15.783018 9.531731 11.033021 10 C 3.868394 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364776 2.391283 3.840160 12 C 3.680460 2.958960 6.389106 2.405964 1.448624 13 C 5.015972 2.373148 4.138110 2.419065 2.917140 14 C 3.915310 4.121489 6.391106 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027808 4.299472 16 C 5.225325 1.353957 3.590743 3.736923 3.469904 17 C 6.255215 3.617185 3.612230 2.745428 3.672215 18 C 2.539673 6.249367 9.971246 4.400669 5.636392 19 C 6.528647 2.335011 2.344363 4.866964 4.513537 20 C 7.397159 4.111588 2.355019 4.134267 4.671745 21 C 5.965237 3.795995 6.095389 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147146 5.862903 23 C 7.489787 3.592197 1.339141 4.993809 5.003026 24 C 3.981608 7.624602 11.129421 5.190159 6.579008 25 C 7.083931 5.361427 6.620435 4.022212 2.088780 26 C 4.709849 8.715525 12.433827 6.560323 7.713687 27 C 4.973597 8.046737 11.068393 4.897748 6.640158 28 C 6.084225 9.988000 13.536796 7.477766 8.723356 29 C 6.292200 9.408161 12.289124 6.065198 7.786633 30 C 6.770533 10.305644 13.477216 7.270508 8.761489 31 C 8.196128 11.695014 14.736593 8.493716 9.994615 32 H 2.772039 2.352292 6.060888 3.302977 4.110726 33 H 3.292264 3.891146 7.444419 2.589355 2.073134 34 H 3.408379 2.301763 6.355285 3.353323 2.059409 35 H 4.377551 4.973269 6.953533 2.516181 5.183564 36 H 4.786385 3.942318 5.459473 3.088769 5.175385 37 H 3.819868 4.631926 7.073287 3.839013 5.939216 38 H 5.213668 4.605514 6.405974 0.977035 2.440562 39 H 6.462997 4.493011 4.499415 2.319493 3.869517 40 H 6.929772 2.571504 2.608266 5.839984 5.212982 41 H 8.352813 5.195446 2.597134 4.754752 5.470591 42 H 5.868726 3.415432 6.113238 4.877755 2.132966 43 H 2.449011 6.808223 11.101778 6.192166 6.687864 44 H 8.019486 6.365051 7.119603 4.617955 3.129902 45 H 4.442810 8.692035 12.671438 7.061765 7.970931 46 H 4.898034 7.424185 10.143892 3.962503 5.976686 47 H 6.786613 10.847469 14.530953 8.518970 9.634339 48 H 7.114954 9.884690 12.409022 6.215303 8.084466 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609533 10.634262 12.619155 0.000000 10 C 3.223550 2.977720 4.496188 10.363227 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387112 1.547111 13 C 4.667686 3.429264 4.403602 11.811611 1.535048 14 C 3.024191 5.381472 7.022434 10.093705 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517530 4.309032 4.669804 12.910736 2.578574 17 C 5.497030 3.725157 4.736831 12.209911 2.547213 18 C 1.376749 5.972374 7.734902 6.866381 4.435157 19 C 6.848782 5.234995 5.222385 14.210226 3.868332 20 C 6.832543 4.752538 5.280440 13.565740 3.843193 21 C 6.033061 2.198800 1.322379 12.217600 3.600858 22 C 2.313937 6.467522 7.934235 7.778901 4.814400 23 C 7.394418 5.396469 5.486753 14.486447 4.333887 24 C 2.451910 6.674428 8.569333 5.396371 5.539185 25 C 6.379870 1.324081 1.352869 11.665264 4.125835 26 C 3.741734 7.859447 9.644515 4.833329 6.831512 27 C 2.825746 6.459701 8.534830 4.836368 5.589062 28 C 4.875512 8.708228 10.559770 3.510786 7.926307 29 C 4.210825 7.463995 9.553117 3.513664 6.879903 30 C 5.069505 8.536800 10.523259 2.592375 7.953560 31 C 6.464841 9.663506 11.654151 1.162900 9.269890 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931742 2.727349 4.165239 9.403443 2.158223 34 H 4.035030 3.302301 3.920739 11.067076 2.193609 35 H 2.790004 5.280796 7.162725 9.304264 2.824952 36 H 4.061025 5.508386 6.979658 11.054957 2.766180 37 H 3.260364 6.386676 7.983231 10.143524 3.501704 38 H 3.771065 1.927693 4.060082 9.676662 1.934087 39 H 5.267573 3.577579 4.978970 11.507551 2.704054 40 H 7.580472 6.066836 5.770928 15.048757 4.731673 41 H 7.575999 5.333839 5.874451 13.979529 4.713006 42 H 6.384542 3.228064 2.150396 12.828795 4.008292 43 H 3.357448 7.326753 8.676279 7.751874 5.834318 44 H 7.085310 2.103133 2.148642 11.821511 4.961084 45 H 4.105508 8.282527 9.911890 5.634794 7.129410 46 H 2.441784 5.708270 7.866289 5.657898 4.799454 47 H 5.843154 9.662304 11.438468 3.490120 8.908823 48 H 4.840440 7.591847 9.740651 3.495447 7.202463 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674172 4.430591 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739308 4.810588 2.442033 4.682428 6.167719 21 C 4.904416 2.535390 3.620228 6.122288 5.429754 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543378 7.039905 5.328385 3.582639 25 C 5.643582 3.476210 4.234972 6.569860 6.144494 26 C 6.169194 6.689524 8.337948 6.600711 4.730885 27 C 5.212648 5.777983 7.045880 5.373697 4.116128 28 C 7.358903 7.810973 9.438498 7.674801 5.977201 29 C 6.574464 7.043223 8.314342 6.644271 5.501768 30 C 7.539533 7.971578 9.434574 7.699982 6.305959 31 C 8.913910 9.291643 10.732740 9.006053 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018023 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745171 39 H 3.748196 3.875577 2.128540 3.623742 4.939888 40 H 5.154343 5.089973 3.427464 5.639891 6.465343 41 H 5.621766 5.719645 3.427543 5.384588 7.025903 42 H 5.094101 2.876377 3.923201 6.399906 5.613215 43 H 4.949479 5.453522 7.193321 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982856 45 H 6.358058 6.877028 8.610102 6.906329 4.863030 46 H 4.554669 5.167826 6.194165 4.613998 3.703125 47 H 8.300480 8.719296 10.425327 8.649494 6.876042 48 H 7.036413 7.468416 8.560273 6.974945 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638268 6.819230 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749318 4.310694 6.805445 4.513110 4.996265 22 C 6.654341 7.295805 1.373546 8.005631 8.559616 23 C 2.369242 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797610 1.470274 9.262299 9.166516 25 C 4.891066 4.357385 7.234409 5.566050 5.089737 26 C 9.125712 9.157980 2.511752 10.491470 10.523050 27 C 8.103118 7.571868 2.480184 9.406866 8.945053 28 C 10.318577 10.149676 3.780782 11.677298 11.528211 29 C 9.422741 8.738925 3.760231 10.709527 10.101961 30 C 10.458641 9.968730 4.274034 11.783288 11.343959 31 C 11.803158 11.185474 5.703488 13.113490 12.551177 32 H 2.739081 3.840409 4.309393 3.964936 4.806069 33 H 4.138073 4.493651 3.601887 5.471379 5.750681 34 H 2.892990 4.130118 4.760260 4.172760 5.125793 35 H 4.573130 3.844173 4.086317 5.594150 4.999563 36 H 3.385464 2.992916 5.344235 4.165924 3.840264 37 H 4.555325 4.623511 4.298512 5.515393 5.570464 38 H 4.028243 2.921369 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924250 3.399966 1.084112 42 H 3.673529 4.796425 7.078578 4.364080 5.360501 43 H 7.572296 8.335508 2.219037 8.912427 9.585645 44 H 5.780117 4.911279 7.940748 6.351338 5.550895 45 H 9.253188 9.552986 2.745352 10.620592 10.891502 46 H 7.335041 6.607432 2.664310 8.594655 7.969990 47 H 11.252828 11.181909 4.657736 12.619992 12.558923 48 H 9.759419 8.818159 4.628111 10.992006 10.148718 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063313 8.846821 0.000000 24 C 7.786019 2.540563 9.801304 0.000000 25 C 2.087619 7.659419 5.630176 7.912491 0.000000 26 C 8.847630 3.033577 11.104911 1.402817 9.047189 27 C 7.918447 3.774905 9.755226 1.402566 7.686486 28 C 9.873896 4.416549 12.207280 2.425100 9.858133 29 C 9.047758 4.958018 10.988546 2.425083 8.621177 30 C 9.970248 5.223012 12.161128 2.803999 9.669428 31 C 11.190927 6.628980 13.430970 4.233473 10.738286 32 H 4.946819 4.215609 4.831420 5.688059 6.037823 33 H 3.207409 3.818868 6.134438 4.615531 3.868704 34 H 2.649754 4.587630 5.116976 6.016643 4.136121 35 H 6.394346 4.860309 5.746448 4.886338 6.514140 36 H 6.149230 5.780916 4.332974 6.391113 6.576131 37 H 7.005728 4.634504 5.942485 5.357870 7.589635 38 H 3.681413 5.662935 5.141187 5.599651 3.149104 39 H 4.699352 7.278293 3.375277 7.419479 4.306500 40 H 5.019333 8.504631 2.161953 9.976475 6.308736 41 H 5.786033 9.433602 2.144037 9.841828 5.563817 42 H 1.081225 6.933368 5.151051 8.175998 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465620 44 H 3.132855 8.480297 6.223481 8.477138 1.081300 45 H 9.022553 2.738777 11.351467 2.164044 9.449640 46 H 7.295138 4.034304 8.845751 2.145321 6.955629 47 H 10.738652 5.079315 13.199938 3.408909 10.783034 48 H 9.356992 5.899336 11.139334 3.408914 8.699853 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077098 7.514725 8.391472 33 H 5.711249 4.899740 6.804199 6.136600 6.993268 34 H 7.054659 6.459492 8.268214 7.765152 8.588256 35 H 6.218218 4.678496 7.157647 5.863362 7.011505 36 H 7.681723 6.358341 8.739051 7.596716 8.708121 37 H 6.509741 5.556601 7.608107 6.806778 7.743833 38 H 6.931569 5.233682 7.778665 6.306027 7.511941 39 H 8.809206 7.014404 9.693013 8.088994 9.378346 40 H 11.146725 10.229908 12.381618 11.560005 12.577644 41 H 11.223121 9.490945 12.155845 10.570248 11.864582 42 H 9.169161 8.471497 10.276758 9.657548 10.504964 43 H 2.928297 4.320990 4.264207 5.322742 5.305432 44 H 9.610210 8.099991 10.308285 8.911079 9.992333 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308638 3.266091 0.000000 34 H 9.947898 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236408 4.734748 0.000000 36 H 9.986890 2.501909 4.709841 4.536119 1.776806 37 H 9.053686 2.480242 4.848698 4.879249 1.774771 38 H 8.676361 4.034271 2.581471 3.457317 3.469739 39 H 10.526388 4.294651 4.527796 4.586461 3.524161 40 H 13.934620 4.494933 6.149069 4.652551 6.469011 41 H 13.009063 5.783253 6.605272 6.127332 5.557052 42 H 11.772437 4.907615 3.594989 2.551402 6.828957 43 H 6.640985 5.149686 4.662026 5.370419 5.916746 44 H 10.962729 6.969926 4.761707 5.188189 7.111024 45 H 4.582913 6.844984 5.921254 7.079244 6.683509 46 H 4.601502 5.562985 4.407013 5.949213 3.821459 47 H 2.673087 8.957342 7.696109 9.110819 8.177082 48 H 2.675442 8.042478 6.624618 8.287339 6.081246 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128248 4.679208 2.436524 0.000000 40 H 4.977237 6.168502 6.063167 4.950504 0.000000 41 H 4.501200 6.270269 4.793165 2.503316 4.298257 42 H 6.415366 7.181847 4.510657 5.360606 4.650397 43 H 6.817139 5.595817 6.657950 8.339778 9.342863 44 H 7.260023 8.336291 3.674930 4.696776 7.128560 45 H 7.993380 6.720344 7.462430 9.316092 11.186730 46 H 5.525620 4.944574 4.318937 5.993795 9.470385 47 H 9.725520 8.521635 8.810712 10.751663 13.286371 48 H 7.841963 7.221273 6.389083 8.062066 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478928 7.598374 0.000000 44 H 5.837694 4.163681 9.288344 0.000000 45 H 11.662569 9.220976 2.269546 10.095519 0.000000 46 H 8.469992 7.912930 4.787384 7.344837 4.295206 47 H 13.207961 11.094211 4.716705 11.239971 2.456075 48 H 10.513080 10.057283 6.343992 8.869038 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740794 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382395668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1452 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000321 -0.000001368 -0.000000700 2 9 0.000000055 -0.000000840 -0.000000240 3 9 -0.000000041 0.000000150 -0.000000173 4 8 -0.000000146 0.000000445 0.000000191 5 7 0.000000091 -0.000000310 0.000000995 6 7 0.000000125 -0.000000297 -0.000000466 7 7 -0.000000572 -0.000000337 0.000000720 8 7 -0.000000617 -0.000000805 0.000001145 9 7 -0.000000103 0.000001036 0.000000163 10 6 -0.000000099 -0.000000027 -0.000000048 11 6 0.000000025 -0.000000097 -0.000000535 12 6 -0.000000049 -0.000000357 0.000000379 13 6 -0.000000051 0.000000033 -0.000000145 14 6 0.000000128 0.000000300 -0.000000856 15 6 0.000000026 0.000000027 -0.000000436 16 6 0.000000147 -0.000000337 -0.000000313 17 6 0.000000066 0.000000441 0.000000207 18 6 0.000000050 -0.000000372 -0.000000364 19 6 0.000000150 -0.000000354 -0.000000075 20 6 0.000000067 0.000000552 -0.000000040 21 6 0.000000049 -0.000000471 0.000001209 22 6 0.000000121 -0.000000425 -0.000000472 23 6 -0.000000079 0.000000124 -0.000000205 24 6 0.000000102 -0.000000048 -0.000000192 25 6 0.000000334 0.000000533 0.000002026 26 6 0.000000022 -0.000000207 -0.000000350 27 6 -0.000000075 0.000000476 -0.000000098 28 6 -0.000000013 0.000000000 -0.000000090 29 6 -0.000000123 0.000000784 -0.000000097 30 6 -0.000000052 0.000000521 -0.000000007 31 6 0.000000077 0.000000882 -0.000000023 32 1 0.000000164 -0.000000475 -0.000000682 33 1 -0.000000031 -0.000000414 0.000000412 34 1 0.000000052 -0.000000784 0.000000230 35 1 0.000000043 0.000000611 -0.000000722 36 1 0.000000102 0.000000424 -0.000000887 37 1 0.000000153 0.000000193 -0.000001237 38 1 -0.000000110 0.000000408 0.000000520 39 1 -0.000000098 0.000000787 0.000000142 40 1 0.000000048 -0.000000672 -0.000000308 41 1 -0.000000102 0.000000879 0.000000045 42 1 -0.000000030 -0.000001028 0.000000976 43 1 0.000000117 -0.000000992 -0.000000572 44 1 -0.000000265 0.000000250 0.000001761 45 1 0.000000105 -0.000000548 -0.000000497 46 1 -0.000000051 0.000000652 -0.000000096 47 1 0.000000055 -0.000000093 -0.000000277 48 1 -0.000000086 0.000001151 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000069 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -3.91D-11 DEPred=-1.63D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.22345893D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.829824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735725 2.573457 2 9 0 -3.567715 -1.080801 1.756221 3 9 0 -7.015166 -1.102649 -1.407334 4 8 0 -0.869542 0.254838 -1.276629 5 7 0 -2.101412 2.039941 0.701060 6 7 0 1.542116 -1.029972 0.243575 7 7 0 -1.792107 2.733224 -0.416286 8 7 0 -3.458184 3.759792 0.705547 9 7 0 8.625535 0.996974 -1.659494 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890935 -1.577610 0.259573 12 6 0 -1.412763 0.801640 1.002533 13 6 0 -3.035296 -0.462272 -0.472183 14 6 0 -0.803687 -2.531194 -0.935099 15 6 0 0.471256 -1.400493 0.875061 16 6 0 -3.968251 -0.876543 0.479095 17 6 0 -3.517114 -0.278010 -1.770391 18 6 0 2.642940 -0.980771 1.068926 19 6 0 -5.306172 -1.098198 0.197458 20 6 0 -4.851311 -0.488156 -2.104648 21 6 0 -3.097131 2.664158 1.352008 22 6 0 2.394492 -1.330959 2.373637 23 6 0 -5.726275 -0.895025 -1.109086 24 6 0 3.935803 -0.567075 0.504064 25 6 0 -2.635847 3.752552 -0.368680 26 6 0 5.120701 -0.612684 1.253616 27 6 0 3.993199 -0.111797 -0.821312 28 6 0 6.326429 -0.211301 0.702666 29 6 0 5.194623 0.291262 -1.382642 30 6 0 6.371500 0.245303 -0.622806 31 6 0 7.614125 0.659712 -1.195124 32 1 0 -1.539169 -2.019393 1.023183 33 1 0 -0.350882 1.020547 1.141931 34 1 0 -1.825743 0.413257 1.933567 35 1 0 -0.142110 -2.116926 -1.697053 36 1 0 -1.792074 -2.691354 -1.373493 37 1 0 -0.407296 -3.498348 -0.614850 38 1 0 -1.043316 1.214373 -1.337374 39 1 0 -2.808359 0.031746 -2.530125 40 1 0 -5.993345 -1.417630 0.971682 41 1 0 -5.213280 -0.341958 -3.116036 42 1 0 -3.514930 2.294115 2.278053 43 1 0 3.077212 -1.367816 3.210358 44 1 0 -2.648509 4.514074 -1.136231 45 1 0 5.108001 -0.972499 2.277386 46 1 0 3.076947 -0.079035 -1.400295 47 1 0 7.237925 -0.251428 1.289568 48 1 0 5.229518 0.643759 -2.408131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623873 4.273435 6.295121 0.000000 5 N 5.083535 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126956 4.786330 7 N 5.943740 4.734909 6.555642 2.780956 1.350842 8 N 7.164158 4.954519 6.384333 4.786940 2.190603 9 N 9.356669 12.831977 15.783014 9.531728 11.033014 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680470 2.958961 6.389108 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121492 6.391104 2.807659 5.025572 15 C 1.752094 4.146316 7.832277 3.027809 4.299474 16 C 5.225331 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249370 9.971246 4.400669 5.636391 19 C 6.528652 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134264 4.671747 21 C 5.965248 3.795992 6.095392 4.204368 1.343442 22 C 1.713746 5.999308 10.143448 5.147146 5.862903 23 C 7.489791 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624604 11.129420 5.190158 6.579004 25 C 7.083942 5.361426 6.620439 4.022214 2.088780 26 C 4.709848 8.715522 12.433825 6.560316 7.713667 27 C 4.973598 8.046743 11.068393 4.897753 6.640171 28 C 6.084224 9.987997 13.536793 7.477760 8.723336 29 C 6.292201 9.408166 12.289123 6.065201 7.786643 30 C 6.770533 10.305645 13.477213 7.270506 8.761482 31 C 8.196129 11.695015 14.736591 8.493713 9.994608 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292277 3.891148 7.444420 2.589354 2.073134 34 H 3.408388 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973271 6.953531 2.516183 5.183565 36 H 4.786382 3.942320 5.459470 3.088769 5.175385 37 H 3.819861 4.631929 7.073285 3.839014 5.939217 38 H 5.213676 4.605513 6.405972 0.977034 2.440562 39 H 6.462997 4.493011 4.499416 2.319490 3.869519 40 H 6.929779 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868736 3.415429 6.113242 4.877755 2.132966 43 H 2.449010 6.808227 11.101779 6.192166 6.687864 44 H 8.019497 6.365049 7.119604 4.617957 3.129902 45 H 4.442809 8.692030 12.671435 7.061755 7.970898 46 H 4.898034 7.424194 10.143893 3.962516 5.976717 47 H 6.786612 10.847464 14.530948 8.518961 9.634310 48 H 7.114955 9.884698 12.409022 6.215311 8.084486 6 7 8 9 10 6 N 0.000000 7 N 5.070908 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609534 10.634256 12.619147 0.000000 10 C 3.223551 2.977719 4.496188 10.363225 0.000000 11 C 2.493974 4.455579 5.939488 10.043631 1.562500 12 C 3.558389 2.426513 3.608685 10.387106 1.547112 13 C 4.667686 3.429262 4.403601 11.811608 1.535048 14 C 3.024192 5.381472 7.022434 10.093709 2.551651 15 C 1.297229 4.886513 6.488280 8.869278 2.556516 16 C 5.517532 4.309028 4.669801 12.910735 2.578575 17 C 5.497028 3.725155 4.736832 12.209907 2.547212 18 C 1.376750 5.972375 7.734902 6.866382 4.435156 19 C 6.848783 5.234991 5.222382 14.210225 3.868332 20 C 6.832542 4.752535 5.280441 13.565735 3.843193 21 C 6.033062 2.198800 1.322379 12.217592 3.600858 22 C 2.313936 6.467524 7.934235 7.778902 4.814400 23 C 7.394418 5.396466 5.486752 14.486445 4.333887 24 C 2.451910 6.674426 8.569330 5.396372 5.539184 25 C 6.379872 1.324081 1.352869 11.665254 4.125837 26 C 3.741735 7.859427 9.644491 4.833329 6.831505 27 C 2.825745 6.459718 8.534847 4.836369 5.589066 28 C 4.875513 8.708209 10.559746 3.510786 7.926300 29 C 4.210824 7.464008 9.553131 3.513664 6.879906 30 C 5.069505 8.536796 10.523252 2.592375 7.953557 31 C 6.464841 9.663500 11.654144 1.162900 9.269887 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931743 2.727349 4.165239 9.403436 2.158223 34 H 4.035029 3.302301 3.920739 11.067070 2.193609 35 H 2.790004 5.280796 7.162726 9.304267 2.824952 36 H 4.061025 5.508384 6.979657 11.054961 2.766180 37 H 3.260366 6.386676 7.983230 10.143532 3.501704 38 H 3.771067 1.927693 4.060082 9.676659 1.934087 39 H 5.267570 3.577579 4.978973 11.507545 2.704053 40 H 7.580475 6.066832 5.770924 15.048756 4.731674 41 H 7.575997 5.333837 5.874454 13.979523 4.713006 42 H 6.384542 3.228064 2.150396 12.828786 4.008292 43 H 3.357448 7.326756 8.676281 7.751876 5.834318 44 H 7.085312 2.103133 2.148642 11.821500 4.961085 45 H 4.105511 8.282496 9.911850 5.634793 7.129400 46 H 2.441780 5.708307 7.866327 5.657899 4.799465 47 H 5.843156 9.662275 11.438432 3.490120 8.908814 48 H 4.840439 7.591872 9.740679 3.495448 7.202469 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430590 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904417 2.535390 3.620229 6.122289 5.429756 22 C 3.914605 4.574177 6.191599 4.755697 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543375 7.039904 5.328388 3.582640 25 C 5.643584 3.476210 4.234975 6.569863 6.144497 26 C 6.169196 6.689507 8.337943 6.600723 4.730887 27 C 5.212647 5.777993 7.045883 5.373690 4.116127 28 C 7.358904 7.810957 9.438492 7.674812 5.977202 29 C 6.574463 7.043230 8.314343 6.644266 5.501768 30 C 7.539533 7.971573 9.434572 7.699985 6.305959 31 C 8.913910 9.291638 10.732737 9.006057 7.716909 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745174 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621764 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923202 6.399905 5.613216 43 H 4.949479 5.453523 7.193321 5.796520 3.499383 44 H 6.491990 4.459096 5.035333 7.285576 6.982859 45 H 6.358062 6.877003 8.610095 6.906348 4.863033 46 H 4.554665 5.167849 6.194172 4.613980 3.703123 47 H 8.300483 8.719274 10.425319 8.649509 6.876043 48 H 7.036410 7.468430 8.560277 6.974935 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749318 4.310697 6.805444 4.513111 4.996269 22 C 6.654343 7.295804 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262299 9.166514 25 C 4.891067 4.357390 7.234408 5.566051 5.089742 26 C 9.125709 9.157974 2.511752 10.491467 10.523045 27 C 8.103121 7.571868 2.480184 9.406869 8.945052 28 C 10.318573 10.149670 3.780783 11.677295 11.528206 29 C 9.422743 8.738923 3.760231 10.709529 10.101959 30 C 10.458641 9.968726 4.274034 11.783286 11.343955 31 C 11.803157 11.185470 5.703488 13.113489 12.551173 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601885 5.471381 5.750681 34 H 2.892993 4.130120 4.760257 4.172763 5.125797 35 H 4.573131 3.844170 4.086318 5.594150 4.999560 36 H 3.385464 2.992912 5.344236 4.165923 3.840260 37 H 4.555325 4.623508 4.298516 5.515392 5.570460 38 H 4.028242 2.921367 4.919089 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673529 4.796429 7.078576 4.364082 5.360505 43 H 7.572298 8.335507 2.219037 8.912429 9.585644 44 H 5.780116 4.911283 7.940747 6.351338 5.550899 45 H 9.253183 9.552979 2.745353 10.620588 10.891497 46 H 7.335048 6.607435 2.664309 8.594660 7.969992 47 H 11.252822 11.181902 4.657736 12.619988 12.558916 48 H 9.759423 8.818160 4.628111 10.992009 10.148716 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063316 8.846822 0.000000 24 C 7.786015 2.540563 9.801303 0.000000 25 C 2.087619 7.659419 5.630179 7.912486 0.000000 26 C 8.847606 3.033576 11.104908 1.402817 9.047164 27 C 7.918461 3.774906 9.755226 1.402567 7.686502 28 C 9.873874 4.416549 12.207276 2.425100 9.858108 29 C 9.047769 4.958020 10.988545 2.425083 8.621189 30 C 9.970241 5.223012 12.161125 2.804000 9.669419 31 C 11.190920 6.628981 13.430967 4.233474 10.738277 32 H 4.946819 4.215609 4.831421 5.688060 6.037825 33 H 3.207409 3.818869 6.134439 4.615526 3.868702 34 H 2.649753 4.587629 5.116980 6.016638 4.136121 35 H 6.394348 4.860310 5.746446 4.886341 6.514143 36 H 6.149230 5.780916 4.332972 6.391115 6.576132 37 H 7.005728 4.634506 5.942483 5.357876 7.589637 38 H 3.681414 5.662936 5.141184 5.599650 3.149106 39 H 4.699355 7.278290 3.375277 7.419475 4.306507 40 H 5.019332 8.504634 2.161953 9.976476 6.308735 41 H 5.786038 9.433601 2.144037 9.841825 5.563824 42 H 1.081225 6.933367 5.151055 8.175993 3.147224 43 H 7.604787 1.080540 9.817460 2.949981 8.465620 44 H 3.132855 8.480297 6.223482 8.477133 1.081300 45 H 9.022515 2.738774 11.351463 2.164044 9.449600 46 H 7.295171 4.034305 8.845753 2.145321 6.955667 47 H 10.738618 5.079314 13.199933 3.408909 10.782996 48 H 9.357015 5.899338 11.139334 3.408915 8.699880 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135811 8.077101 7.514723 8.391472 33 H 5.711230 4.899752 6.804181 6.136607 6.993262 34 H 7.054642 6.459499 8.268198 7.765157 8.588250 35 H 6.218229 4.678488 7.157657 5.863356 7.011508 36 H 7.681734 6.358334 8.739061 7.596711 8.708124 37 H 6.509760 5.556592 7.608125 6.806772 7.743840 38 H 6.931557 5.233692 7.778654 6.306035 7.511937 39 H 8.809199 7.014402 9.693005 8.088991 9.378341 40 H 11.146724 10.229912 12.381616 11.560008 12.577644 41 H 11.223116 9.490943 12.155840 10.570244 11.864577 42 H 9.169137 8.471510 10.276736 9.657558 10.504956 43 H 2.928295 4.320992 4.264206 5.322744 5.305434 44 H 9.610184 8.100008 10.308259 8.911092 9.992325 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308632 3.266093 0.000000 34 H 9.947892 2.613180 1.780647 0.000000 35 H 8.253534 3.059570 4.236408 4.734749 0.000000 36 H 9.986894 2.501909 4.709841 4.536120 1.776806 37 H 9.053694 2.480242 4.848699 4.879250 1.774771 38 H 8.676357 4.034271 2.581470 3.457316 3.469740 39 H 10.526383 4.294649 4.527794 4.586462 3.524157 40 H 13.934620 4.494937 6.149072 4.652556 6.469012 41 H 13.009057 5.783252 6.605272 6.127336 5.557048 42 H 11.772429 4.907615 3.594989 2.551402 6.828957 43 H 6.640987 5.149686 4.662027 5.370418 5.916746 44 H 10.962719 6.969927 4.761705 5.188189 7.111027 45 H 4.582913 6.844989 5.921224 7.079218 6.683527 46 H 4.601503 5.562981 4.407041 5.949232 3.821438 47 H 2.673087 8.957346 7.696084 9.110797 8.177096 48 H 2.675443 8.042476 6.624634 8.287351 6.081233 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128243 4.679204 2.436521 0.000000 40 H 4.977237 6.168502 6.063165 4.950504 0.000000 41 H 4.501196 6.270264 4.793162 2.503316 4.298257 42 H 6.415365 7.181846 4.510657 5.360609 4.650397 43 H 6.817139 5.595818 6.657952 8.339776 9.342867 44 H 7.260025 8.336293 3.674932 4.696781 7.128558 45 H 7.993398 6.720375 7.462413 9.316084 11.186728 46 H 5.525603 4.944549 4.318962 5.993797 9.470391 47 H 9.725535 8.521661 8.810696 10.751654 13.286368 48 H 7.841952 7.221259 6.389098 8.062065 11.900635 41 42 43 44 45 41 H 0.000000 42 H 6.239348 0.000000 43 H 10.478926 7.598373 0.000000 44 H 5.837699 4.163681 9.288344 0.000000 45 H 11.662564 9.220938 2.269540 10.095479 0.000000 46 H 8.469991 7.912959 4.787387 7.344877 4.295206 47 H 13.207954 11.094178 4.716703 11.239932 2.456075 48 H 10.513077 10.057304 6.343995 8.869068 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379659097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3492 3252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2257 2123. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 -0.000000016 -0.000000453 -0.000000546 2 9 0.000000150 -0.000000821 -0.000000271 3 9 0.000000073 0.000000175 -0.000000165 4 8 0.000000044 0.000000399 0.000000120 5 7 -0.000000274 -0.000000417 0.000000694 6 7 -0.000000046 0.000000255 -0.000000276 7 7 0.000000261 0.000000459 0.000001477 8 7 0.000000274 -0.000000072 0.000001901 9 7 -0.000000132 0.000001035 0.000000161 10 6 0.000000112 -0.000000027 0.000000053 11 6 0.000000154 -0.000000196 -0.000000504 12 6 0.000000023 -0.000000539 0.000000357 13 6 0.000000078 -0.000000001 0.000000070 14 6 0.000000060 0.000000303 -0.000000884 15 6 0.000000160 -0.000000632 -0.000000578 16 6 -0.000000052 -0.000000425 -0.000000023 17 6 -0.000000163 0.000000505 -0.000000165 18 6 0.000000121 -0.000000146 -0.000000447 19 6 -0.000000065 -0.000000332 -0.000000388 20 6 -0.000000166 0.000000500 0.000000032 21 6 -0.000000248 -0.000000847 0.000001003 22 6 0.000000136 -0.000001100 -0.000000580 23 6 0.000000110 0.000000108 -0.000000027 24 6 -0.000000020 0.000000066 -0.000000388 25 6 -0.000000734 -0.000000542 0.000000948 26 6 0.000000072 -0.000000205 -0.000000345 27 6 0.000000042 0.000000513 -0.000000116 28 6 0.000000055 0.000000095 -0.000000327 29 6 -0.000000036 0.000000744 0.000000071 30 6 -0.000000073 0.000000554 -0.000000090 31 6 -0.000000120 0.000000788 0.000000098 32 1 0.000000091 -0.000000444 -0.000000642 33 1 -0.000000014 -0.000000471 0.000000429 34 1 0.000000004 -0.000000834 0.000000256 35 1 0.000000063 0.000000615 -0.000000759 36 1 0.000000077 0.000000396 -0.000000924 37 1 0.000000154 0.000000211 -0.000001249 38 1 -0.000000099 0.000000467 0.000000508 39 1 -0.000000055 0.000000790 0.000000108 40 1 0.000000151 -0.000000651 -0.000000320 41 1 -0.000000048 0.000000884 0.000000076 42 1 -0.000000079 -0.000001010 0.000000988 43 1 0.000000202 -0.000001074 -0.000000533 44 1 -0.000000267 0.000000318 0.000001789 45 1 0.000000124 -0.000000629 -0.000000430 46 1 -0.000000024 0.000000684 -0.000000074 47 1 0.000000055 -0.000000138 -0.000000248 48 1 -0.000000115 0.000001144 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000070 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 3.18D-12 DEPred=-1.83D-11 R=-1.74D-01 Trust test=-1.74D-01 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.25769291D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 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D102 0.01444 0.00000 0.00000 0.00000 0.00000 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12797 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00305 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D108 3.13934 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.884606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741261 -1.735701 2.573464 2 9 0 -3.567712 -1.080803 1.756222 3 9 0 -7.015166 -1.102658 -1.407330 4 8 0 -0.869542 0.254837 -1.276630 5 7 0 -2.101416 2.039942 0.701055 6 7 0 1.542117 -1.029965 0.243578 7 7 0 -1.792108 2.733225 -0.416291 8 7 0 -3.458189 3.759793 0.705537 9 7 0 8.625539 0.996964 -1.659495 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890934 -1.577607 0.259575 12 6 0 -1.412766 0.801643 1.002530 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803683 -2.531193 -0.935095 15 6 0 0.471256 -1.400485 0.875065 16 6 0 -3.968249 -0.876546 0.479096 17 6 0 -3.517116 -0.278013 -1.770391 18 6 0 2.642941 -0.980764 1.068929 19 6 0 -5.306170 -1.098203 0.197460 20 6 0 -4.851313 -0.488162 -2.104647 21 6 0 -3.097137 2.664159 1.351999 22 6 0 2.394492 -1.330948 2.373641 23 6 0 -5.726275 -0.895031 -1.109083 24 6 0 3.935804 -0.567072 0.504065 25 6 0 -2.635854 3.752548 -0.368692 26 6 0 5.120708 -0.612716 1.253607 27 6 0 3.993195 -0.111765 -0.821300 28 6 0 6.326436 -0.211336 0.702656 29 6 0 5.194620 0.291291 -1.382630 30 6 0 6.371502 0.245299 -0.622805 31 6 0 7.614128 0.659705 -1.195123 32 1 0 -1.539167 -2.019390 1.023186 33 1 0 -0.350886 1.020551 1.141931 34 1 0 -1.825748 0.413260 1.933564 35 1 0 -0.142107 -2.116925 -1.697049 36 1 0 -1.792070 -2.691357 -1.373489 37 1 0 -0.407289 -3.498346 -0.614845 38 1 0 -1.043316 1.214373 -1.337377 39 1 0 -2.808362 0.031744 -2.530126 40 1 0 -5.993342 -1.417636 0.971686 41 1 0 -5.213283 -0.341965 -3.116034 42 1 0 -3.514937 2.294118 2.278045 43 1 0 3.077212 -1.367801 3.210362 44 1 0 -2.648516 4.514069 -1.136244 45 1 0 5.108011 -0.972559 2.277367 46 1 0 3.076939 -0.078978 -1.400276 47 1 0 7.237937 -0.251491 1.289550 48 1 0 5.229511 0.643812 -2.408112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434414 0.000000 3 F 8.741260 4.679046 0.000000 4 O 4.623868 4.273435 6.295123 0.000000 5 N 5.083524 3.605891 6.202109 2.935192 0.000000 6 N 2.562773 5.329261 8.715381 3.126955 4.786329 7 N 5.943728 4.734912 6.555645 2.780957 1.350842 8 N 7.164146 4.954523 6.384334 4.786940 2.190602 9 N 9.356668 12.831976 15.783018 9.531731 11.033021 10 C 3.868393 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364776 2.391283 3.840160 12 C 3.680460 2.958960 6.389106 2.405964 1.448624 13 C 5.015971 2.373148 4.138110 2.419065 2.917139 14 C 3.915310 4.121489 6.391106 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027808 4.299472 16 C 5.225325 1.353957 3.590743 3.736923 3.469904 17 C 6.255215 3.617185 3.612230 2.745429 3.672215 18 C 2.539673 6.249367 9.971246 4.400669 5.636392 19 C 6.528647 2.335011 2.344363 4.866964 4.513537 20 C 7.397159 4.111588 2.355019 4.134267 4.671745 21 C 5.965237 3.795995 6.095389 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147146 5.862903 23 C 7.489787 3.592197 1.339141 4.993809 5.003026 24 C 3.981608 7.624602 11.129421 5.190159 6.579008 25 C 7.083931 5.361427 6.620435 4.022212 2.088780 26 C 4.709849 8.715525 12.433827 6.560323 7.713688 27 C 4.973597 8.046737 11.068393 4.897748 6.640158 28 C 6.084225 9.988000 13.536796 7.477766 8.723356 29 C 6.292200 9.408161 12.289124 6.065198 7.786633 30 C 6.770533 10.305644 13.477216 7.270509 8.761489 31 C 8.196128 11.695014 14.736594 8.493716 9.994615 32 H 2.772039 2.352292 6.060888 3.302977 4.110726 33 H 3.292264 3.891146 7.444419 2.589355 2.073134 34 H 3.408379 2.301763 6.355285 3.353323 2.059409 35 H 4.377552 4.973268 6.953533 2.516181 5.183564 36 H 4.786385 3.942318 5.459473 3.088769 5.175385 37 H 3.819868 4.631926 7.073288 3.839013 5.939216 38 H 5.213668 4.605514 6.405974 0.977035 2.440562 39 H 6.462997 4.493012 4.499415 2.319493 3.869517 40 H 6.929772 2.571504 2.608266 5.839984 5.212981 41 H 8.352813 5.195446 2.597134 4.754752 5.470591 42 H 5.868726 3.415432 6.113238 4.877755 2.132966 43 H 2.449011 6.808223 11.101778 6.192166 6.687864 44 H 8.019486 6.365051 7.119602 4.617955 3.129902 45 H 4.442810 8.692035 12.671438 7.061765 7.970932 46 H 4.898034 7.424184 10.143892 3.962503 5.976686 47 H 6.786613 10.847469 14.530953 8.518970 9.634340 48 H 7.114954 9.884690 12.409022 6.215303 8.084466 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609533 10.634262 12.619155 0.000000 10 C 3.223550 2.977720 4.496188 10.363227 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387112 1.547111 13 C 4.667686 3.429264 4.403602 11.811611 1.535048 14 C 3.024191 5.381472 7.022434 10.093705 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517530 4.309031 4.669804 12.910736 2.578574 17 C 5.497030 3.725157 4.736831 12.209911 2.547213 18 C 1.376749 5.972375 7.734902 6.866381 4.435157 19 C 6.848782 5.234994 5.222385 14.210226 3.868332 20 C 6.832544 4.752537 5.280440 13.565740 3.843193 21 C 6.033061 2.198800 1.322379 12.217601 3.600858 22 C 2.313937 6.467522 7.934235 7.778901 4.814400 23 C 7.394418 5.396468 5.486752 14.486448 4.333887 24 C 2.451910 6.674429 8.569333 5.396371 5.539185 25 C 6.379870 1.324081 1.352869 11.665264 4.125835 26 C 3.741734 7.859448 9.644516 4.833329 6.831512 27 C 2.825746 6.459701 8.534829 4.836368 5.589062 28 C 4.875512 8.708229 10.559771 3.510786 7.926307 29 C 4.210825 7.463995 9.553117 3.513664 6.879903 30 C 5.069505 8.536801 10.523259 2.592375 7.953560 31 C 6.464841 9.663506 11.654152 1.162900 9.269890 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931742 2.727349 4.165239 9.403443 2.158223 34 H 4.035030 3.302301 3.920739 11.067077 2.193609 35 H 2.790004 5.280795 7.162725 9.304264 2.824952 36 H 4.061025 5.508386 6.979658 11.054957 2.766180 37 H 3.260364 6.386676 7.983231 10.143524 3.501704 38 H 3.771065 1.927693 4.060082 9.676662 1.934087 39 H 5.267573 3.577579 4.978970 11.507551 2.704054 40 H 7.580472 6.066835 5.770928 15.048757 4.731673 41 H 7.575999 5.333839 5.874451 13.979529 4.713006 42 H 6.384542 3.228064 2.150396 12.828795 4.008292 43 H 3.357448 7.326753 8.676280 7.751874 5.834318 44 H 7.085310 2.103133 2.148642 11.821511 4.961084 45 H 4.105508 8.282528 9.911891 5.634794 7.129410 46 H 2.441784 5.708269 7.866289 5.657898 4.799454 47 H 5.843154 9.662305 11.438469 3.490121 8.908823 48 H 4.840441 7.591847 9.740650 3.495447 7.202463 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739308 4.810587 2.442033 4.682428 6.167719 21 C 4.904416 2.535390 3.620228 6.122288 5.429754 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543378 7.039906 5.328385 3.582639 25 C 5.643582 3.476210 4.234972 6.569860 6.144495 26 C 6.169194 6.689524 8.337948 6.600711 4.730885 27 C 5.212648 5.777983 7.045880 5.373698 4.116128 28 C 7.358903 7.810973 9.438498 7.674801 5.977201 29 C 6.574464 7.043223 8.314342 6.644272 5.501768 30 C 7.539533 7.971578 9.434574 7.699982 6.305959 31 C 8.913910 9.291644 10.732740 9.006053 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441655 37 H 2.165124 4.702849 4.018023 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745171 39 H 3.748196 3.875577 2.128540 3.623742 4.939889 40 H 5.154343 5.089973 3.427464 5.639892 6.465343 41 H 5.621766 5.719645 3.427543 5.384588 7.025903 42 H 5.094101 2.876377 3.923201 6.399906 5.613215 43 H 4.949479 5.453522 7.193321 5.796520 3.499384 44 H 6.491989 4.459096 5.035331 7.285574 6.982857 45 H 6.358058 6.877029 8.610102 6.906329 4.863030 46 H 4.554669 5.167825 6.194165 4.613998 3.703125 47 H 8.300480 8.719296 10.425327 8.649494 6.876042 48 H 7.036413 7.468416 8.560273 6.974946 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638268 6.819230 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749318 4.310694 6.805445 4.513110 4.996265 22 C 6.654341 7.295806 1.373546 8.005631 8.559616 23 C 2.369242 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797610 1.470274 9.262299 9.166516 25 C 4.891066 4.357385 7.234409 5.566049 5.089736 26 C 9.125712 9.157980 2.511752 10.491470 10.523050 27 C 8.103118 7.571868 2.480184 9.406866 8.945053 28 C 10.318577 10.149676 3.780782 11.677298 11.528211 29 C 9.422741 8.738925 3.760231 10.709527 10.101961 30 C 10.458641 9.968730 4.274034 11.783288 11.343959 31 C 11.803158 11.185474 5.703488 13.113491 12.551177 32 H 2.739081 3.840409 4.309392 3.964936 4.806069 33 H 4.138073 4.493651 3.601887 5.471379 5.750681 34 H 2.892990 4.130118 4.760260 4.172759 5.125793 35 H 4.573130 3.844172 4.086317 5.594150 4.999563 36 H 3.385464 2.992916 5.344235 4.165924 3.840264 37 H 4.555325 4.623511 4.298512 5.515393 5.570464 38 H 4.028243 2.921369 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924250 3.399966 1.084112 42 H 3.673529 4.796425 7.078578 4.364080 5.360501 43 H 7.572296 8.335508 2.219037 8.912427 9.585645 44 H 5.780116 4.911278 7.940749 6.351338 5.550895 45 H 9.253188 9.552986 2.745352 10.620592 10.891502 46 H 7.335041 6.607432 2.664310 8.594655 7.969990 47 H 11.252828 11.181910 4.657736 12.619992 12.558923 48 H 9.759419 8.818159 4.628111 10.992006 10.148718 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063313 8.846821 0.000000 24 C 7.786019 2.540563 9.801304 0.000000 25 C 2.087619 7.659419 5.630175 7.912491 0.000000 26 C 8.847630 3.033577 11.104911 1.402817 9.047190 27 C 7.918446 3.774905 9.755226 1.402566 7.686486 28 C 9.873897 4.416549 12.207280 2.425100 9.858134 29 C 9.047758 4.958018 10.988546 2.425083 8.621177 30 C 9.970249 5.223012 12.161128 2.803999 9.669428 31 C 11.190928 6.628980 13.430970 4.233473 10.738287 32 H 4.946819 4.215609 4.831420 5.688059 6.037823 33 H 3.207409 3.818868 6.134438 4.615531 3.868704 34 H 2.649753 4.587630 5.116976 6.016643 4.136121 35 H 6.394346 4.860310 5.746448 4.886338 6.514140 36 H 6.149230 5.780916 4.332974 6.391113 6.576130 37 H 7.005728 4.634504 5.942485 5.357870 7.589635 38 H 3.681413 5.662935 5.141187 5.599651 3.149104 39 H 4.699352 7.278293 3.375277 7.419479 4.306500 40 H 5.019332 8.504631 2.161953 9.976475 6.308735 41 H 5.786033 9.433602 2.144037 9.841828 5.563817 42 H 1.081225 6.933368 5.151051 8.175998 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465620 44 H 3.132855 8.480297 6.223480 8.477138 1.081300 45 H 9.022554 2.738777 11.351467 2.164044 9.449641 46 H 7.295137 4.034304 8.845751 2.145321 6.955628 47 H 10.738653 5.079315 13.199938 3.408909 10.783035 48 H 9.356992 5.899336 11.139334 3.408914 8.699853 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810710 6.135813 8.077098 7.514725 8.391471 33 H 5.711250 4.899740 6.804200 6.136600 6.993269 34 H 7.054659 6.459491 8.268214 7.765152 8.588256 35 H 6.218218 4.678496 7.157646 5.863362 7.011505 36 H 7.681723 6.358341 8.739051 7.596717 8.708121 37 H 6.509740 5.556601 7.608107 6.806778 7.743833 38 H 6.931569 5.233682 7.778665 6.306027 7.511941 39 H 8.809206 7.014404 9.693013 8.088994 9.378346 40 H 11.146725 10.229908 12.381618 11.560005 12.577644 41 H 11.223121 9.490945 12.155846 10.570248 11.864583 42 H 9.169161 8.471497 10.276759 9.657548 10.504964 43 H 2.928297 4.320990 4.264207 5.322742 5.305432 44 H 9.610211 8.099991 10.308286 8.911079 9.992334 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308638 3.266092 0.000000 34 H 9.947898 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236408 4.734748 0.000000 36 H 9.986890 2.501909 4.709841 4.536119 1.776806 37 H 9.053686 2.480243 4.848698 4.879249 1.774771 38 H 8.676361 4.034271 2.581471 3.457316 3.469739 39 H 10.526389 4.294651 4.527796 4.586461 3.524161 40 H 13.934620 4.494933 6.149069 4.652551 6.469011 41 H 13.009063 5.783253 6.605272 6.127332 5.557052 42 H 11.772438 4.907615 3.594989 2.551402 6.828957 43 H 6.640986 5.149686 4.662026 5.370419 5.916746 44 H 10.962730 6.969926 4.761707 5.188189 7.111024 45 H 4.582913 6.844984 5.921255 7.079245 6.683509 46 H 4.601502 5.562985 4.407013 5.949212 3.821460 47 H 2.673087 8.957342 7.696110 9.110819 8.177082 48 H 2.675442 8.042478 6.624618 8.287339 6.081246 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128248 4.679208 2.436524 0.000000 40 H 4.977237 6.168502 6.063167 4.950504 0.000000 41 H 4.501201 6.270269 4.793165 2.503316 4.298257 42 H 6.415366 7.181847 4.510657 5.360606 4.650396 43 H 6.817139 5.595817 6.657950 8.339779 9.342863 44 H 7.260023 8.336291 3.674930 4.696775 7.128559 45 H 7.993380 6.720343 7.462431 9.316092 11.186730 46 H 5.525621 4.944575 4.318937 5.993795 9.470385 47 H 9.725520 8.521635 8.810713 10.751663 13.286371 48 H 7.841963 7.221273 6.389083 8.062066 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478928 7.598374 0.000000 44 H 5.837693 4.163681 9.288344 0.000000 45 H 11.662570 9.220977 2.269547 10.095520 0.000000 46 H 8.469992 7.912930 4.787384 7.344836 4.295206 47 H 13.207961 11.094212 4.716705 11.239972 2.456075 48 H 10.513081 10.057283 6.343992 8.869038 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740794 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382364657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2843. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3163 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3459 3155. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000334 -0.000001387 -0.000000690 2 9 0.000000047 -0.000000837 -0.000000264 3 9 -0.000000060 0.000000147 -0.000000175 4 8 -0.000000148 0.000000446 0.000000188 5 7 0.000000106 -0.000000326 0.000001007 6 7 0.000000182 -0.000000277 -0.000000504 7 7 -0.000000577 -0.000000342 0.000000708 8 7 -0.000000617 -0.000000812 0.000001131 9 7 -0.000000037 0.000001057 0.000000134 10 6 -0.000000114 -0.000000026 -0.000000051 11 6 -0.000000004 -0.000000087 -0.000000544 12 6 -0.000000053 -0.000000356 0.000000391 13 6 -0.000000071 0.000000032 -0.000000163 14 6 0.000000129 0.000000296 -0.000000864 15 6 0.000000015 0.000000025 -0.000000401 16 6 0.000000166 -0.000000336 -0.000000306 17 6 0.000000081 0.000000437 0.000000233 18 6 0.000000024 -0.000000392 -0.000000350 19 6 0.000000179 -0.000000354 -0.000000044 20 6 0.000000089 0.000000558 -0.000000045 21 6 0.000000048 -0.000000460 0.000001207 22 6 0.000000119 -0.000000410 -0.000000474 23 6 -0.000000090 0.000000125 -0.000000225 24 6 0.000000097 -0.000000048 -0.000000194 25 6 0.000000327 0.000000553 0.000002046 26 6 0.000000096 -0.000000200 -0.000000338 27 6 -0.000000048 0.000000499 -0.000000151 28 6 0.000000016 0.000000065 -0.000000256 29 6 0.000000043 0.000000785 -0.000000015 30 6 0.000000069 0.000000557 -0.000000053 31 6 -0.000000285 0.000000762 0.000000141 32 1 0.000000162 -0.000000473 -0.000000683 33 1 -0.000000032 -0.000000413 0.000000414 34 1 0.000000057 -0.000000781 0.000000222 35 1 0.000000045 0.000000614 -0.000000722 36 1 0.000000106 0.000000428 -0.000000883 37 1 0.000000154 0.000000189 -0.000001231 38 1 -0.000000110 0.000000406 0.000000518 39 1 -0.000000103 0.000000784 0.000000149 40 1 0.000000037 -0.000000675 -0.000000307 41 1 -0.000000107 0.000000879 0.000000042 42 1 -0.000000027 -0.000001030 0.000000974 43 1 0.000000107 -0.000000991 -0.000000582 44 1 -0.000000260 0.000000242 0.000001763 45 1 0.000000090 -0.000000543 -0.000000499 46 1 -0.000000061 0.000000642 -0.000000088 47 1 -0.000000007 -0.000000095 -0.000000286 48 1 -0.000000114 0.000001128 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000072 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= 2.73D-12 DEPred=-1.88D-11 R=-1.45D-01 Trust test=-1.45D-01 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.33565757D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 0.00000 0.00000 0.00000 0.00000 2.25229 A60 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07318 0.00000 0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A73 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A76 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00645 0.00000 0.00000 0.00001 0.00001 0.00646 D2 3.12352 0.00000 0.00000 0.00001 0.00001 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00001 -0.00001 -0.00457 D4 3.13224 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 -0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 -0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00073 0.00000 0.00000 0.00001 0.00001 0.00074 D10 -0.99325 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01444 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00001 -0.00001 -3.12797 D105 3.13657 -0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13934 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-2.206763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735727 2.573456 2 9 0 -3.567715 -1.080802 1.756221 3 9 0 -7.015167 -1.102647 -1.407334 4 8 0 -0.869542 0.254838 -1.276629 5 7 0 -2.101411 2.039940 0.701062 6 7 0 1.542117 -1.029972 0.243574 7 7 0 -1.792107 2.733225 -0.416284 8 7 0 -3.458184 3.759791 0.705550 9 7 0 8.625536 0.996973 -1.659493 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890935 -1.577610 0.259571 12 6 0 -1.412762 0.801639 1.002533 13 6 0 -3.035296 -0.462271 -0.472183 14 6 0 -0.803687 -2.531193 -0.935102 15 6 0 0.471256 -1.400494 0.875060 16 6 0 -3.968251 -0.876543 0.479095 17 6 0 -3.517115 -0.278008 -1.770391 18 6 0 2.642940 -0.980772 1.068926 19 6 0 -5.306172 -1.098198 0.197458 20 6 0 -4.851312 -0.488155 -2.104648 21 6 0 -3.097130 2.664157 1.352010 22 6 0 2.394492 -1.330961 2.373636 23 6 0 -5.726275 -0.895024 -1.109086 24 6 0 3.935802 -0.567075 0.504064 25 6 0 -2.635847 3.752552 -0.368677 26 6 0 5.120700 -0.612675 1.253619 27 6 0 3.993201 -0.111805 -0.821315 28 6 0 6.326427 -0.211292 0.702669 29 6 0 5.194625 0.291253 -1.382644 30 6 0 6.371500 0.245303 -0.622806 31 6 0 7.614125 0.659711 -1.195123 32 1 0 -1.539169 -2.019394 1.023181 33 1 0 -0.350882 1.020546 1.141931 34 1 0 -1.825742 0.413255 1.933567 35 1 0 -0.142110 -2.116924 -1.697055 36 1 0 -1.792074 -2.691353 -1.373496 37 1 0 -0.407296 -3.498348 -0.614854 38 1 0 -1.043317 1.214374 -1.337374 39 1 0 -2.808359 0.031748 -2.530125 40 1 0 -5.993345 -1.417630 0.971682 41 1 0 -5.213281 -0.341956 -3.116035 42 1 0 -3.514929 2.294113 2.278055 43 1 0 3.077212 -1.367819 3.210356 44 1 0 -2.648509 4.514075 -1.136227 45 1 0 5.107997 -0.972483 2.277391 46 1 0 3.076950 -0.079050 -1.400301 47 1 0 7.237922 -0.251412 1.289574 48 1 0 5.229521 0.643744 -2.408137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623873 4.273435 6.295121 0.000000 5 N 5.083535 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126956 4.786329 7 N 5.943740 4.734909 6.555642 2.780956 1.350842 8 N 7.164158 4.954518 6.384333 4.786940 2.190603 9 N 9.356668 12.831976 15.783015 9.531729 11.033014 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391283 3.840161 12 C 3.680470 2.958961 6.389108 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121492 6.391105 2.807659 5.025572 15 C 1.752094 4.146316 7.832277 3.027810 4.299474 16 C 5.225330 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249369 9.971246 4.400670 5.636390 19 C 6.528652 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134264 4.671748 21 C 5.965248 3.795992 6.095392 4.204368 1.343442 22 C 1.713746 5.999307 10.143447 5.147146 5.862902 23 C 7.489791 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624604 11.129421 5.190159 6.579003 25 C 7.083942 5.361425 6.620439 4.022214 2.088780 26 C 4.709848 8.715521 12.433825 6.560315 7.713661 27 C 4.973598 8.046744 11.068394 4.897756 6.640176 28 C 6.084224 9.987996 13.536792 7.477759 8.723331 29 C 6.292201 9.408167 12.289124 6.065203 7.786648 30 C 6.770533 10.305644 13.477214 7.270507 8.761482 31 C 8.196129 11.695014 14.736591 8.493714 9.994608 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292277 3.891148 7.444421 2.589354 2.073134 34 H 3.408388 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973272 6.953532 2.516183 5.183565 36 H 4.786382 3.942321 5.459471 3.088768 5.175385 37 H 3.819861 4.631929 7.073285 3.839014 5.939217 38 H 5.213676 4.605513 6.405972 0.977034 2.440562 39 H 6.462997 4.493011 4.499416 2.319490 3.869520 40 H 6.929778 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868736 3.415428 6.113242 4.877755 2.132966 43 H 2.449010 6.808226 11.101778 6.192167 6.687864 44 H 8.019497 6.365049 7.119604 4.617957 3.129902 45 H 4.442809 8.692027 12.671434 7.061753 7.970890 46 H 4.898035 7.424197 10.143895 3.962521 5.976727 47 H 6.786612 10.847462 14.530948 8.518959 9.634303 48 H 7.114955 9.884700 12.409023 6.215314 8.084494 6 7 8 9 10 6 N 0.000000 7 N 5.070908 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609533 10.634257 12.619147 0.000000 10 C 3.223551 2.977719 4.496188 10.363225 0.000000 11 C 2.493974 4.455579 5.939488 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387106 1.547112 13 C 4.667686 3.429262 4.403601 11.811608 1.535048 14 C 3.024192 5.381472 7.022434 10.093708 2.551651 15 C 1.297229 4.886513 6.488280 8.869277 2.556516 16 C 5.517532 4.309028 4.669801 12.910735 2.578575 17 C 5.497029 3.725155 4.736832 12.209907 2.547212 18 C 1.376750 5.972375 7.734901 6.866381 4.435156 19 C 6.848783 5.234991 5.222382 14.210225 3.868332 20 C 6.832543 4.752535 5.280442 13.565736 3.843193 21 C 6.033061 2.198800 1.322379 12.217592 3.600858 22 C 2.313936 6.467524 7.934235 7.778902 4.814400 23 C 7.394418 5.396466 5.486752 14.486445 4.333887 24 C 2.451910 6.674426 8.569329 5.396371 5.539184 25 C 6.379872 1.324081 1.352869 11.665254 4.125837 26 C 3.741736 7.859422 9.644485 4.833329 6.831503 27 C 2.825744 6.459724 8.534853 4.836368 5.589068 28 C 4.875514 8.708205 10.559741 3.510786 7.926299 29 C 4.210824 7.464014 9.553136 3.513664 6.879908 30 C 5.069505 8.536796 10.523252 2.592375 7.953558 31 C 6.464840 9.663501 11.654144 1.162900 9.269887 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931742 2.727349 4.165239 9.403435 2.158223 34 H 4.035029 3.302301 3.920739 11.067069 2.193609 35 H 2.790004 5.280796 7.162726 9.304267 2.824953 36 H 4.061026 5.508384 6.979657 11.054960 2.766180 37 H 3.260366 6.386676 7.983230 10.143531 3.501704 38 H 3.771068 1.927693 4.060082 9.676659 1.934087 39 H 5.267570 3.577579 4.978973 11.507546 2.704053 40 H 7.580475 6.066832 5.770924 15.048756 4.731674 41 H 7.575997 5.333838 5.874454 13.979524 4.713006 42 H 6.384541 3.228064 2.150396 12.828786 4.008292 43 H 3.357448 7.326756 8.676280 7.751876 5.834318 44 H 7.085312 2.103133 2.148642 11.821501 4.961085 45 H 4.105512 8.282487 9.911840 5.634793 7.129398 46 H 2.441780 5.708318 7.866339 5.657898 4.799469 47 H 5.843156 9.662268 11.438423 3.490120 8.908812 48 H 4.840438 7.591882 9.740689 3.495448 7.202472 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430589 5.906456 4.277754 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904417 2.535390 3.620229 6.122289 5.429756 22 C 3.914605 4.574177 6.191599 4.755697 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543374 7.039904 5.328388 3.582640 25 C 5.643584 3.476210 4.234975 6.569863 6.144497 26 C 6.169197 6.689503 8.337942 6.600725 4.730887 27 C 5.212646 5.777996 7.045884 5.373688 4.116127 28 C 7.358905 7.810954 9.438492 7.674814 5.977202 29 C 6.574463 7.043233 8.314345 6.644264 5.501767 30 C 7.539533 7.971573 9.434572 7.699985 6.305959 31 C 8.913910 9.291637 10.732737 9.006056 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743661 3.774721 3.745174 39 H 3.748193 3.875577 2.128540 3.623738 4.939886 40 H 5.154346 5.089975 3.427464 5.639893 6.465346 41 H 5.621764 5.719647 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923202 6.399905 5.613215 43 H 4.949478 5.453522 7.193321 5.796520 3.499383 44 H 6.491990 4.459096 5.035333 7.285576 6.982859 45 H 6.358064 6.876997 8.610093 6.906353 4.863034 46 H 4.554664 5.167856 6.194175 4.613974 3.703122 47 H 8.300483 8.719269 10.425318 8.649512 6.876043 48 H 7.036410 7.468435 8.560279 6.974931 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749318 4.310697 6.805443 4.513111 4.996269 22 C 6.654342 7.295804 1.373546 8.005632 8.559615 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262299 9.166514 25 C 4.891067 4.357390 7.234407 5.566050 5.089742 26 C 9.125707 9.157973 2.511752 10.491466 10.523045 27 C 8.103123 7.571869 2.480184 9.406870 8.945054 28 C 10.318572 10.149669 3.780783 11.677294 11.528206 29 C 9.422744 8.738925 3.760231 10.709530 10.101961 30 C 10.458641 9.968726 4.274034 11.783287 11.343955 31 C 11.803157 11.185470 5.703488 13.113489 12.551173 32 H 2.739083 3.840408 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601885 5.471381 5.750681 34 H 2.892993 4.130120 4.760256 4.172764 5.125797 35 H 4.573131 3.844170 4.086318 5.594150 4.999560 36 H 3.385465 2.992912 5.344237 4.165923 3.840260 37 H 4.555325 4.623508 4.298516 5.515393 5.570460 38 H 4.028242 2.921367 4.919089 5.086809 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673529 4.796429 7.078575 4.364081 5.360505 43 H 7.572297 8.335507 2.219037 8.912428 9.585644 44 H 5.780116 4.911283 7.940747 6.351338 5.550899 45 H 9.253181 9.552978 2.745353 10.620586 10.891496 46 H 7.335051 6.607438 2.664309 8.594662 7.969994 47 H 11.252820 11.181901 4.657736 12.619986 12.558916 48 H 9.759425 8.818162 4.628111 10.992011 10.148719 21 22 23 24 25 21 C 0.000000 22 C 6.867503 0.000000 23 C 5.063316 8.846822 0.000000 24 C 7.786014 2.540563 9.801304 0.000000 25 C 2.087619 7.659418 5.630179 7.912485 0.000000 26 C 8.847601 3.033576 11.104907 1.402817 9.047158 27 C 7.918466 3.774906 9.755227 1.402567 7.686508 28 C 9.873869 4.416549 12.207276 2.425100 9.858103 29 C 9.047774 4.958020 10.988546 2.425083 8.621195 30 C 9.970241 5.223013 12.161126 2.803999 9.669419 31 C 11.190919 6.628981 13.430967 4.233473 10.738277 32 H 4.946819 4.215609 4.831421 5.688060 6.037825 33 H 3.207409 3.818868 6.134439 4.615525 3.868702 34 H 2.649754 4.587628 5.116980 6.016637 4.136121 35 H 6.394348 4.860310 5.746447 4.886341 6.514143 36 H 6.149230 5.780916 4.332972 6.391116 6.576132 37 H 7.005728 4.634506 5.942483 5.357876 7.589637 38 H 3.681414 5.662937 5.141184 5.599650 3.149107 39 H 4.699355 7.278290 3.375277 7.419475 4.306507 40 H 5.019332 8.504633 2.161953 9.976476 6.308735 41 H 5.786038 9.433601 2.144037 9.841825 5.563824 42 H 1.081225 6.933365 5.151055 8.175992 3.147224 43 H 7.604787 1.080540 9.817459 2.949981 8.465620 44 H 3.132855 8.480297 6.223482 8.477133 1.081300 45 H 9.022505 2.738774 11.351462 2.164044 9.449590 46 H 7.295181 4.034306 8.845756 2.145320 6.955679 47 H 10.738610 5.079314 13.199932 3.408909 10.782988 48 H 9.357024 5.899338 11.139336 3.408915 8.699890 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721030 2.453248 2.454568 1.429475 32 H 6.810713 6.135811 8.077101 7.514723 8.391472 33 H 5.711225 4.899756 6.804177 6.136611 6.993262 34 H 7.054638 6.459502 8.268194 7.765159 8.588249 35 H 6.218232 4.678485 7.157659 5.863353 7.011508 36 H 7.681737 6.358331 8.739063 7.596709 8.708124 37 H 6.509764 5.556587 7.608129 6.806768 7.743839 38 H 6.931555 5.233697 7.778652 6.306038 7.511938 39 H 8.809199 7.014404 9.693005 8.088993 9.378341 40 H 11.146723 10.229913 12.381615 11.560009 12.577644 41 H 11.223116 9.490944 12.155840 10.570246 11.864578 42 H 9.169131 8.471514 10.276730 9.657562 10.504956 43 H 2.928294 4.320993 4.264206 5.322745 5.305434 44 H 9.610178 8.100015 10.308254 8.911099 9.992325 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308631 3.266093 0.000000 34 H 9.947891 2.613180 1.780647 0.000000 35 H 8.253534 3.059570 4.236408 4.734749 0.000000 36 H 9.986893 2.501909 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848699 4.879250 1.774771 38 H 8.676358 4.034271 2.581470 3.457316 3.469740 39 H 10.526383 4.294649 4.527794 4.586462 3.524157 40 H 13.934620 4.494936 6.149072 4.652556 6.469012 41 H 13.009058 5.783252 6.605272 6.127336 5.557049 42 H 11.772429 4.907615 3.594989 2.551402 6.828957 43 H 6.640987 5.149685 4.662027 5.370417 5.916746 44 H 10.962720 6.969927 4.761705 5.188189 7.111027 45 H 4.582912 6.844990 5.921216 7.079211 6.683532 46 H 4.601502 5.562980 4.407049 5.949238 3.821431 47 H 2.673087 8.957346 7.696078 9.110791 8.177100 48 H 2.675442 8.042475 6.624640 8.287355 6.081229 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810021 0.000000 39 H 3.128243 4.679204 2.436521 0.000000 40 H 4.977238 6.168503 6.063165 4.950504 0.000000 41 H 4.501196 6.270264 4.793162 2.503316 4.298257 42 H 6.415366 7.181846 4.510657 5.360609 4.650397 43 H 6.817139 5.595818 6.657953 8.339776 9.342866 44 H 7.260025 8.336293 3.674932 4.696782 7.128558 45 H 7.993402 6.720382 7.462408 9.316083 11.186726 46 H 5.525598 4.944541 4.318970 5.993800 9.470393 47 H 9.725537 8.521666 8.810692 10.751653 13.286367 48 H 7.841948 7.221252 6.389104 8.062068 11.900637 41 42 43 44 45 41 H 0.000000 42 H 6.239348 0.000000 43 H 10.478926 7.598372 0.000000 44 H 5.837699 4.163681 9.288344 0.000000 45 H 11.662564 9.220928 2.269539 10.095469 0.000000 46 H 8.469993 7.912969 4.787388 7.344890 4.295206 47 H 13.207954 11.094170 4.716702 11.239924 2.456075 48 H 10.513079 10.057312 6.343996 8.869079 4.957936 46 47 48 46 H 0.000000 47 H 4.957703 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379838148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3314 2886. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 -0.000000424 -0.000000578 2 9 0.000000158 -0.000000823 -0.000000251 3 9 0.000000086 0.000000178 -0.000000163 4 8 0.000000038 0.000000399 0.000000122 5 7 -0.000000305 -0.000000381 0.000000672 6 7 -0.000000125 0.000000234 -0.000000271 7 7 0.000000279 0.000000459 0.000001477 8 7 0.000000271 -0.000000073 0.000001925 9 7 -0.000000163 0.000001025 0.000000174 10 6 0.000000130 -0.000000031 0.000000049 11 6 0.000000188 -0.000000212 -0.000000484 12 6 0.000000029 -0.000000535 0.000000353 13 6 0.000000084 0.000000001 0.000000075 14 6 0.000000058 0.000000307 -0.000000879 15 6 0.000000165 -0.000000633 -0.000000594 16 6 -0.000000063 -0.000000426 -0.000000043 17 6 -0.000000172 0.000000508 -0.000000175 18 6 0.000000140 -0.000000126 -0.000000442 19 6 -0.000000080 -0.000000331 -0.000000407 20 6 -0.000000176 0.000000495 0.000000039 21 6 -0.000000248 -0.000000859 0.000001019 22 6 0.000000132 -0.000001127 -0.000000549 23 6 0.000000113 0.000000106 -0.000000019 24 6 -0.000000025 0.000000066 -0.000000390 25 6 -0.000000718 -0.000000576 0.000000935 26 6 0.000000068 -0.000000217 -0.000000313 27 6 0.000000011 0.000000512 -0.000000128 28 6 0.000000045 0.000000067 -0.000000253 29 6 -0.000000110 0.000000746 0.000000032 30 6 -0.000000088 0.000000549 -0.000000085 31 6 0.000000050 0.000000844 0.000000023 32 1 0.000000091 -0.000000443 -0.000000647 33 1 -0.000000019 -0.000000471 0.000000430 34 1 0.000000001 -0.000000833 0.000000258 35 1 0.000000059 0.000000612 -0.000000756 36 1 0.000000076 0.000000394 -0.000000927 37 1 0.000000151 0.000000217 -0.000001253 38 1 -0.000000095 0.000000470 0.000000507 39 1 -0.000000053 0.000000790 0.000000108 40 1 0.000000156 -0.000000650 -0.000000321 41 1 -0.000000044 0.000000884 0.000000080 42 1 -0.000000083 -0.000001007 0.000000988 43 1 0.000000216 -0.000001075 -0.000000524 44 1 -0.000000270 0.000000324 0.000001785 45 1 0.000000122 -0.000000635 -0.000000433 46 1 -0.000000028 0.000000687 -0.000000071 47 1 0.000000080 -0.000000141 -0.000000236 48 1 -0.000000112 0.000001153 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001925 RMS 0.000000514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000073 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -1.41D-11 DEPred=-2.21D-11 R= 6.39D-01 Trust test= 6.39D-01 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.36678607D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.217625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741261 -1.735701 2.573465 2 9 0 -3.567712 -1.080804 1.756221 3 9 0 -7.015166 -1.102657 -1.407331 4 8 0 -0.869541 0.254837 -1.276630 5 7 0 -2.101416 2.039942 0.701055 6 7 0 1.542117 -1.029965 0.243578 7 7 0 -1.792109 2.733225 -0.416291 8 7 0 -3.458189 3.759793 0.705537 9 7 0 8.625539 0.996963 -1.659495 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890934 -1.577607 0.259576 12 6 0 -1.412766 0.801643 1.002531 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803683 -2.531193 -0.935095 15 6 0 0.471256 -1.400485 0.875065 16 6 0 -3.968249 -0.876546 0.479096 17 6 0 -3.517115 -0.278012 -1.770391 18 6 0 2.642941 -0.980764 1.068929 19 6 0 -5.306170 -1.098204 0.197459 20 6 0 -4.851313 -0.488162 -2.104647 21 6 0 -3.097137 2.664159 1.352000 22 6 0 2.394492 -1.330948 2.373641 23 6 0 -5.726275 -0.895031 -1.109084 24 6 0 3.935804 -0.567072 0.504065 25 6 0 -2.635854 3.752548 -0.368692 26 6 0 5.120708 -0.612715 1.253607 27 6 0 3.993196 -0.111766 -0.821301 28 6 0 6.326436 -0.211335 0.702656 29 6 0 5.194620 0.291290 -1.382631 30 6 0 6.371502 0.245299 -0.622805 31 6 0 7.614128 0.659704 -1.195124 32 1 0 -1.539167 -2.019390 1.023186 33 1 0 -0.350886 1.020551 1.141931 34 1 0 -1.825748 0.413260 1.933565 35 1 0 -0.142107 -2.116924 -1.697049 36 1 0 -1.792070 -2.691356 -1.373488 37 1 0 -0.407288 -3.498345 -0.614845 38 1 0 -1.043316 1.214373 -1.337376 39 1 0 -2.808361 0.031744 -2.530126 40 1 0 -5.993342 -1.417637 0.971685 41 1 0 -5.213283 -0.341964 -3.116034 42 1 0 -3.514937 2.294118 2.278045 43 1 0 3.077212 -1.367801 3.210362 44 1 0 -2.648516 4.514069 -1.136244 45 1 0 5.108011 -0.972557 2.277367 46 1 0 3.076939 -0.078980 -1.400277 47 1 0 7.237937 -0.251489 1.289550 48 1 0 5.229511 0.643810 -2.408113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434414 0.000000 3 F 8.741261 4.679046 0.000000 4 O 4.623868 4.273435 6.295123 0.000000 5 N 5.083524 3.605891 6.202109 2.935192 0.000000 6 N 2.562773 5.329261 8.715381 3.126954 4.786329 7 N 5.943728 4.734912 6.555645 2.780957 1.350842 8 N 7.164146 4.954524 6.384334 4.786940 2.190602 9 N 9.356668 12.831976 15.783017 9.531731 11.033022 10 C 3.868393 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364776 2.391283 3.840160 12 C 3.680459 2.958960 6.389106 2.405964 1.448624 13 C 5.015971 2.373148 4.138110 2.419065 2.917139 14 C 3.915310 4.121489 6.391106 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027808 4.299472 16 C 5.225325 1.353957 3.590742 3.736923 3.469904 17 C 6.255215 3.617185 3.612230 2.745429 3.672215 18 C 2.539673 6.249367 9.971246 4.400669 5.636392 19 C 6.528647 2.335011 2.344363 4.866964 4.513537 20 C 7.397159 4.111588 2.355019 4.134267 4.671745 21 C 5.965237 3.795995 6.095388 4.204368 1.343442 22 C 1.713746 5.999305 10.143447 5.147145 5.862903 23 C 7.489787 3.592197 1.339141 4.993809 5.003026 24 C 3.981609 7.624603 11.129421 5.190159 6.579008 25 C 7.083931 5.361427 6.620435 4.022212 2.088780 26 C 4.709849 8.715525 12.433827 6.560323 7.713688 27 C 4.973597 8.046737 11.068393 4.897748 6.640159 28 C 6.084225 9.988000 13.536796 7.477766 8.723356 29 C 6.292200 9.408161 12.289124 6.065197 7.786634 30 C 6.770533 10.305644 13.477216 7.270508 8.761489 31 C 8.196128 11.695014 14.736593 8.493716 9.994616 32 H 2.772039 2.352292 6.060888 3.302977 4.110726 33 H 3.292264 3.891146 7.444419 2.589355 2.073134 34 H 3.408379 2.301763 6.355284 3.353323 2.059409 35 H 4.377552 4.973268 6.953532 2.516181 5.183564 36 H 4.786385 3.942318 5.459473 3.088770 5.175385 37 H 3.819869 4.631926 7.073288 3.839013 5.939216 38 H 5.213668 4.605514 6.405974 0.977035 2.440562 39 H 6.462997 4.493012 4.499415 2.319493 3.869517 40 H 6.929772 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754752 5.470590 42 H 5.868726 3.415433 6.113238 4.877755 2.132966 43 H 2.449011 6.808224 11.101778 6.192165 6.687864 44 H 8.019486 6.365051 7.119602 4.617955 3.129902 45 H 4.442810 8.692035 12.671438 7.061765 7.970932 46 H 4.898034 7.424185 10.143892 3.962503 5.976687 47 H 6.786613 10.847469 14.530952 8.518970 9.634339 48 H 7.114954 9.884691 12.409022 6.215303 8.084467 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609533 10.634263 12.619156 0.000000 10 C 3.223550 2.977720 4.496188 10.363227 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387112 1.547111 13 C 4.667686 3.429264 4.403602 11.811611 1.535048 14 C 3.024191 5.381472 7.022434 10.093705 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517530 4.309031 4.669804 12.910736 2.578574 17 C 5.497030 3.725156 4.736831 12.209911 2.547213 18 C 1.376750 5.972375 7.734902 6.866381 4.435157 19 C 6.848782 5.234994 5.222385 14.210226 3.868332 20 C 6.832543 4.752537 5.280440 13.565739 3.843193 21 C 6.033061 2.198800 1.322379 12.217601 3.600858 22 C 2.313937 6.467522 7.934235 7.778901 4.814400 23 C 7.394418 5.396468 5.486752 14.486447 4.333887 24 C 2.451910 6.674429 8.569334 5.396371 5.539185 25 C 6.379870 1.324081 1.352869 11.665265 4.125835 26 C 3.741734 7.859447 9.644516 4.833329 6.831512 27 C 2.825747 6.459702 8.534830 4.836368 5.589062 28 C 4.875512 8.708229 10.559771 3.510786 7.926307 29 C 4.210825 7.463996 9.553118 3.513664 6.879904 30 C 5.069505 8.536801 10.523260 2.592375 7.953560 31 C 6.464841 9.663507 11.654152 1.162900 9.269890 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931743 2.727349 4.165239 9.403444 2.158223 34 H 4.035030 3.302301 3.920739 11.067077 2.193609 35 H 2.790004 5.280795 7.162725 9.304264 2.824951 36 H 4.061025 5.508386 6.979658 11.054957 2.766180 37 H 3.260364 6.386675 7.983231 10.143523 3.501704 38 H 3.771065 1.927693 4.060082 9.676662 1.934087 39 H 5.267573 3.577579 4.978970 11.507551 2.704054 40 H 7.580472 6.066835 5.770928 15.048757 4.731673 41 H 7.575999 5.333839 5.874451 13.979529 4.713006 42 H 6.384542 3.228064 2.150396 12.828796 4.008292 43 H 3.357448 7.326753 8.676280 7.751874 5.834318 44 H 7.085310 2.103133 2.148642 11.821512 4.961084 45 H 4.105508 8.282528 9.911890 5.634794 7.129410 46 H 2.441784 5.708271 7.866290 5.657898 4.799454 47 H 5.843154 9.662305 11.438468 3.490120 8.908823 48 H 4.840440 7.591848 9.740652 3.495447 7.202463 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564624 3.644590 1.396942 3.624535 4.915841 18 C 3.674173 4.430592 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739308 4.810587 2.442033 4.682428 6.167719 21 C 4.904416 2.535390 3.620228 6.122288 5.429754 22 C 3.914605 4.574178 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543379 7.039905 5.328385 3.582639 25 C 5.643582 3.476210 4.234972 6.569860 6.144494 26 C 6.169194 6.689524 8.337948 6.600711 4.730885 27 C 5.212648 5.777984 7.045880 5.373697 4.116128 28 C 7.358903 7.810973 9.438498 7.674801 5.977201 29 C 6.574464 7.043224 8.314342 6.644271 5.501768 30 C 7.539533 7.971579 9.434574 7.699981 6.305959 31 C 8.913910 9.291644 10.732740 9.006052 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441655 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745171 39 H 3.748196 3.875577 2.128540 3.623742 4.939888 40 H 5.154343 5.089973 3.427464 5.639891 6.465343 41 H 5.621766 5.719645 3.427543 5.384588 7.025903 42 H 5.094101 2.876377 3.923201 6.399906 5.613215 43 H 4.949479 5.453523 7.193321 5.796520 3.499384 44 H 6.491989 4.459096 5.035331 7.285573 6.982856 45 H 6.358058 6.877029 8.610102 6.906329 4.863031 46 H 4.554669 5.167827 6.194165 4.613997 3.703125 47 H 8.300480 8.719296 10.425327 8.649494 6.876042 48 H 7.036412 7.468417 8.560273 6.974945 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638268 6.819230 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749318 4.310694 6.805445 4.513110 4.996265 22 C 6.654341 7.295806 1.373546 8.005631 8.559616 23 C 2.369242 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797609 1.470274 9.262299 9.166516 25 C 4.891066 4.357384 7.234409 5.566049 5.089736 26 C 9.125712 9.157980 2.511752 10.491470 10.523050 27 C 8.103118 7.571868 2.480184 9.406866 8.945053 28 C 10.318577 10.149676 3.780782 11.677298 11.528211 29 C 9.422741 8.738925 3.760231 10.709527 10.101961 30 C 10.458642 9.968730 4.274034 11.783288 11.343958 31 C 11.803158 11.185474 5.703488 13.113490 12.551177 32 H 2.739081 3.840410 4.309393 3.964936 4.806069 33 H 4.138073 4.493651 3.601887 5.471379 5.750680 34 H 2.892990 4.130118 4.760260 4.172759 5.125793 35 H 4.573129 3.844172 4.086317 5.594149 4.999562 36 H 3.385464 2.992916 5.344235 4.165923 3.840264 37 H 4.555325 4.623511 4.298512 5.515393 5.570464 38 H 4.028243 2.921369 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924250 3.399966 1.084112 42 H 3.673529 4.796425 7.078579 4.364080 5.360501 43 H 7.572296 8.335508 2.219037 8.912427 9.585645 44 H 5.780116 4.911278 7.940749 6.351338 5.550894 45 H 9.253188 9.552986 2.745352 10.620592 10.891502 46 H 7.335041 6.607432 2.664310 8.594655 7.969990 47 H 11.252828 11.181909 4.657736 12.619992 12.558923 48 H 9.759419 8.818159 4.628111 10.992006 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063312 8.846821 0.000000 24 C 7.786020 2.540563 9.801304 0.000000 25 C 2.087619 7.659419 5.630175 7.912491 0.000000 26 C 8.847630 3.033577 11.104911 1.402817 9.047189 27 C 7.918448 3.774905 9.755226 1.402566 7.686487 28 C 9.873897 4.416549 12.207280 2.425100 9.858134 29 C 9.047759 4.958019 10.988545 2.425083 8.621178 30 C 9.970249 5.223012 12.161128 2.803999 9.669428 31 C 11.190928 6.628980 13.430970 4.233473 10.738287 32 H 4.946819 4.215609 4.831420 5.688059 6.037823 33 H 3.207409 3.818868 6.134438 4.615531 3.868704 34 H 2.649753 4.587631 5.116976 6.016644 4.136121 35 H 6.394346 4.860310 5.746447 4.886338 6.514139 36 H 6.149230 5.780916 4.332974 6.391113 6.576130 37 H 7.005728 4.634504 5.942485 5.357870 7.589634 38 H 3.681413 5.662935 5.141187 5.599651 3.149104 39 H 4.699351 7.278293 3.375277 7.419479 4.306499 40 H 5.019332 8.504631 2.161953 9.976475 6.308735 41 H 5.786033 9.433602 2.144037 9.841828 5.563816 42 H 1.081225 6.933368 5.151051 8.175999 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465620 44 H 3.132855 8.480297 6.223480 8.477138 1.081300 45 H 9.022553 2.738777 11.351467 2.164044 9.449640 46 H 7.295139 4.034304 8.845751 2.145321 6.955630 47 H 10.738652 5.079315 13.199938 3.408909 10.783034 48 H 9.356994 5.899336 11.139334 3.408914 8.699854 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077098 7.514725 8.391471 33 H 5.711250 4.899741 6.804200 6.136601 6.993269 34 H 7.054660 6.459492 8.268214 7.765153 8.588257 35 H 6.218218 4.678496 7.157647 5.863362 7.011505 36 H 7.681723 6.358340 8.739051 7.596716 8.708121 37 H 6.509740 5.556600 7.608107 6.806777 7.743832 38 H 6.931569 5.233682 7.778665 6.306027 7.511941 39 H 8.809206 7.014404 9.693013 8.088994 9.378346 40 H 11.146725 10.229908 12.381618 11.560005 12.577644 41 H 11.223121 9.490945 12.155845 10.570248 11.864582 42 H 9.169162 8.471498 10.276759 9.657549 10.504965 43 H 2.928297 4.320990 4.264207 5.322742 5.305432 44 H 9.610210 8.099992 10.308286 8.911080 9.992334 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308639 3.266091 0.000000 34 H 9.947899 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236408 4.734748 0.000000 36 H 9.986890 2.501908 4.709841 4.536119 1.776806 37 H 9.053685 2.480243 4.848698 4.879249 1.774771 38 H 8.676361 4.034271 2.581471 3.457316 3.469738 39 H 10.526388 4.294651 4.527796 4.586461 3.524160 40 H 13.934620 4.494934 6.149069 4.652551 6.469010 41 H 13.009062 5.783253 6.605272 6.127332 5.557052 42 H 11.772438 4.907615 3.594989 2.551402 6.828957 43 H 6.640986 5.149686 4.662026 5.370420 5.916746 44 H 10.962730 6.969926 4.761707 5.188189 7.111024 45 H 4.582913 6.844984 5.921254 7.079245 6.683509 46 H 4.601502 5.562985 4.407014 5.949214 3.821459 47 H 2.673087 8.957342 7.696110 9.110820 8.177082 48 H 2.675442 8.042478 6.624619 8.287340 6.081245 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128248 4.679208 2.436524 0.000000 40 H 4.977237 6.168502 6.063167 4.950504 0.000000 41 H 4.501201 6.270269 4.793165 2.503316 4.298257 42 H 6.415366 7.181847 4.510657 5.360606 4.650396 43 H 6.817139 5.595817 6.657950 8.339779 9.342864 44 H 7.260023 8.336291 3.674930 4.696775 7.128559 45 H 7.993380 6.720344 7.462430 9.316092 11.186730 46 H 5.525620 4.944573 4.318938 5.993795 9.470385 47 H 9.725520 8.521635 8.810712 10.751663 13.286371 48 H 7.841963 7.221272 6.389083 8.062066 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239342 0.000000 43 H 10.478928 7.598375 0.000000 44 H 5.837693 4.163681 9.288344 0.000000 45 H 11.662569 9.220976 2.269547 10.095519 0.000000 46 H 8.469992 7.912931 4.787384 7.344838 4.295206 47 H 13.207961 11.094212 4.716705 11.239972 2.456075 48 H 10.513080 10.057284 6.343992 8.869040 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740794 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382444190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2617. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2617. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3501 3073. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 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 0.000000334 -0.000001420 -0.000000637 2 9 0.000000043 -0.000000838 -0.000000270 3 9 -0.000000062 0.000000146 -0.000000174 4 8 -0.000000142 0.000000439 0.000000183 5 7 0.000000127 -0.000000362 0.000001035 6 7 0.000000310 -0.000000256 -0.000000491 7 7 -0.000000580 -0.000000347 0.000000690 8 7 -0.000000615 -0.000000820 0.000001110 9 7 -0.000000060 0.000001049 0.000000145 10 6 -0.000000123 -0.000000021 -0.000000056 11 6 -0.000000040 -0.000000077 -0.000000575 12 6 -0.000000063 -0.000000353 0.000000389 13 6 -0.000000067 0.000000035 -0.000000163 14 6 0.000000132 0.000000290 -0.000000869 15 6 0.000000026 0.000000034 -0.000000389 16 6 0.000000162 -0.000000340 -0.000000290 17 6 0.000000081 0.000000435 0.000000231 18 6 -0.000000001 -0.000000403 -0.000000374 19 6 0.000000193 -0.000000355 -0.000000029 20 6 0.000000093 0.000000558 -0.000000045 21 6 0.000000044 -0.000000435 0.000001192 22 6 0.000000145 -0.000000370 -0.000000542 23 6 -0.000000100 0.000000127 -0.000000241 24 6 0.000000084 -0.000000061 -0.000000166 25 6 0.000000304 0.000000590 0.000002073 26 6 -0.000000043 -0.000000217 -0.000000364 27 6 -0.000000107 0.000000452 -0.000000040 28 6 -0.000000018 -0.000000026 -0.000000001 29 6 -0.000000191 0.000000782 -0.000000136 30 6 -0.000000054 0.000000518 0.000000001 31 6 0.000000110 0.000000894 -0.000000041 32 1 0.000000153 -0.000000477 -0.000000672 33 1 -0.000000020 -0.000000413 0.000000414 34 1 0.000000057 -0.000000787 0.000000226 35 1 0.000000050 0.000000619 -0.000000723 36 1 0.000000102 0.000000430 -0.000000881 37 1 0.000000157 0.000000183 -0.000001224 38 1 -0.000000114 0.000000409 0.000000522 39 1 -0.000000101 0.000000784 0.000000148 40 1 0.000000032 -0.000000676 -0.000000307 41 1 -0.000000109 0.000000879 0.000000039 42 1 -0.000000023 -0.000001034 0.000000973 43 1 0.000000083 -0.000000990 -0.000000599 44 1 -0.000000256 0.000000235 0.000001763 45 1 0.000000109 -0.000000527 -0.000000519 46 1 -0.000000033 0.000000644 -0.000000094 47 1 0.000000065 -0.000000080 -0.000000282 48 1 -0.000000074 0.000001152 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000080 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= 7.28D-12 DEPred=-2.22D-11 R=-3.28D-01 Trust test=-3.28D-01 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.51886851D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 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0.00000 0.00000 -0.00892 D85 0.00209 0.00000 0.00000 0.00001 0.00001 0.00210 D86 -3.13419 0.00000 0.00000 -0.00001 -0.00001 -3.13420 D87 3.13803 0.00000 0.00000 0.00001 0.00001 3.13803 D88 0.00174 -0.00000 0.00000 -0.00001 -0.00001 0.00174 D89 -3.03676 -0.00000 0.00000 -0.00005 -0.00005 -3.03681 D90 0.10565 -0.00000 0.00000 -0.00005 -0.00005 0.10561 D91 0.11071 -0.00000 0.00000 -0.00005 -0.00005 0.11066 D92 -3.03006 -0.00000 0.00000 -0.00005 -0.00005 -3.03011 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00001 -0.00001 0.01444 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00001 -0.00001 -3.12797 D105 3.13657 -0.00000 0.00000 0.00000 0.00000 3.13658 D106 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13934 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00001 0.00001 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13657 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.677823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735729 2.573454 2 9 0 -3.567715 -1.080804 1.756220 3 9 0 -7.015167 -1.102646 -1.407334 4 8 0 -0.869543 0.254840 -1.276629 5 7 0 -2.101411 2.039940 0.701064 6 7 0 1.542117 -1.029972 0.243573 7 7 0 -1.792108 2.733225 -0.416281 8 7 0 -3.458185 3.759790 0.705554 9 7 0 8.625537 0.996971 -1.659494 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890935 -1.577610 0.259569 12 6 0 -1.412762 0.801639 1.002534 13 6 0 -3.035296 -0.462271 -0.472183 14 6 0 -0.803687 -2.531192 -0.935105 15 6 0 0.471256 -1.400494 0.875058 16 6 0 -3.968251 -0.876543 0.479095 17 6 0 -3.517115 -0.278007 -1.770391 18 6 0 2.642940 -0.980772 1.068925 19 6 0 -5.306172 -1.098198 0.197457 20 6 0 -4.851312 -0.488153 -2.104648 21 6 0 -3.097130 2.664156 1.352013 22 6 0 2.394491 -1.330961 2.373635 23 6 0 -5.726276 -0.895023 -1.109086 24 6 0 3.935803 -0.567075 0.504063 25 6 0 -2.635848 3.752553 -0.368673 26 6 0 5.120698 -0.612665 1.253622 27 6 0 3.993203 -0.111815 -0.821318 28 6 0 6.326426 -0.211283 0.702672 29 6 0 5.194627 0.291242 -1.382648 30 6 0 6.371501 0.245301 -0.622806 31 6 0 7.614126 0.659710 -1.195123 32 1 0 -1.539169 -2.019395 1.023178 33 1 0 -0.350881 1.020546 1.141932 34 1 0 -1.825742 0.413254 1.933568 35 1 0 -0.142110 -2.116922 -1.697057 36 1 0 -1.792074 -2.691351 -1.373499 37 1 0 -0.407296 -3.498347 -0.614857 38 1 0 -1.043318 1.214376 -1.337373 39 1 0 -2.808360 0.031750 -2.530125 40 1 0 -5.993345 -1.417631 0.971682 41 1 0 -5.213282 -0.341954 -3.116035 42 1 0 -3.514929 2.294111 2.278058 43 1 0 3.077211 -1.367821 3.210356 44 1 0 -2.648510 4.514076 -1.136222 45 1 0 5.107994 -0.972464 2.277398 46 1 0 3.076953 -0.079068 -1.400307 47 1 0 7.237919 -0.251396 1.289580 48 1 0 5.229525 0.643725 -2.408143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623873 4.273435 6.295121 0.000000 5 N 5.083534 3.605889 6.202111 2.935192 0.000000 6 N 2.562773 5.329265 8.715382 3.126957 4.786330 7 N 5.943740 4.734908 6.555642 2.780956 1.350842 8 N 7.164157 4.954518 6.384333 4.786940 2.190603 9 N 9.356669 12.831977 15.783016 9.531730 11.033016 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680469 2.958961 6.389108 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121492 6.391105 2.807659 5.025572 15 C 1.752095 4.146316 7.832277 3.027810 4.299474 16 C 5.225330 1.353957 3.590743 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745426 3.672218 18 C 2.539673 6.249369 9.971246 4.400670 5.636390 19 C 6.528651 2.335011 2.344363 4.866962 4.513537 20 C 7.397161 4.111588 2.355019 4.134264 4.671748 21 C 5.965247 3.795992 6.095392 4.204368 1.343442 22 C 1.713746 5.999307 10.143447 5.147146 5.862901 23 C 7.489790 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624604 11.129421 5.190159 6.579004 25 C 7.083941 5.361425 6.620439 4.022215 2.088780 26 C 4.709848 8.715519 12.433824 6.560314 7.713657 27 C 4.973598 8.046746 11.068395 4.897759 6.640182 28 C 6.084224 9.987995 13.536792 7.477758 8.723328 29 C 6.292201 9.408168 12.289125 6.065206 7.786654 30 C 6.770533 10.305645 13.477214 7.270508 8.761484 31 C 8.196129 11.695015 14.736592 8.493715 9.994610 32 H 2.772038 2.352297 6.060888 3.302977 4.110726 33 H 3.292277 3.891148 7.444421 2.589354 2.073134 34 H 3.408387 2.301766 6.355290 3.353323 2.059409 35 H 4.377548 4.973272 6.953532 2.516183 5.183565 36 H 4.786382 3.942321 5.459471 3.088768 5.175385 37 H 3.819861 4.631929 7.073285 3.839014 5.939217 38 H 5.213676 4.605513 6.405971 0.977034 2.440562 39 H 6.462997 4.493011 4.499416 2.319490 3.869520 40 H 6.929777 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754750 5.470594 42 H 5.868734 3.415428 6.113243 4.877755 2.132966 43 H 2.449010 6.808225 11.101778 6.192167 6.687863 44 H 8.019497 6.365048 7.119604 4.617957 3.129902 45 H 4.442809 8.692024 12.671433 7.061751 7.970880 46 H 4.898035 7.424200 10.143897 3.962527 5.976739 47 H 6.786612 10.847460 14.530947 8.518958 9.634296 48 H 7.114956 9.884702 12.409025 6.215318 8.084504 6 7 8 9 10 6 N 0.000000 7 N 5.070909 0.000000 8 N 6.939616 2.255696 0.000000 9 N 7.609534 10.634260 12.619150 0.000000 10 C 3.223551 2.977719 4.496188 10.363226 0.000000 11 C 2.493974 4.455579 5.939487 10.043631 1.562501 12 C 3.558389 2.426513 3.608685 10.387107 1.547112 13 C 4.667687 3.429262 4.403601 11.811610 1.535048 14 C 3.024192 5.381472 7.022434 10.093708 2.551651 15 C 1.297229 4.886513 6.488279 8.869278 2.556516 16 C 5.517532 4.309028 4.669801 12.910736 2.578575 17 C 5.497029 3.725155 4.736833 12.209908 2.547212 18 C 1.376750 5.972375 7.734901 6.866382 4.435156 19 C 6.848784 5.234991 5.222382 14.210226 3.868332 20 C 6.832543 4.752535 5.280442 13.565737 3.843193 21 C 6.033062 2.198800 1.322379 12.217594 3.600858 22 C 2.313936 6.467523 7.934234 7.778903 4.814399 23 C 7.394419 5.396466 5.486752 14.486446 4.333887 24 C 2.451910 6.674427 8.569330 5.396372 5.539184 25 C 6.379872 1.324081 1.352869 11.665258 4.125837 26 C 3.741736 7.859418 9.644479 4.833329 6.831502 27 C 2.825744 6.459732 8.534861 4.836369 5.589070 28 C 4.875514 8.708201 10.559736 3.510786 7.926298 29 C 4.210823 7.464021 9.553144 3.513665 6.879910 30 C 5.069505 8.536798 10.523254 2.592375 7.953558 31 C 6.464841 9.663503 11.654147 1.162900 9.269888 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931742 2.727349 4.165240 9.403437 2.158223 34 H 4.035028 3.302301 3.920739 11.067070 2.193609 35 H 2.790004 5.280797 7.162726 9.304266 2.824953 36 H 4.061026 5.508384 6.979657 11.054960 2.766180 37 H 3.260366 6.386676 7.983230 10.143530 3.501704 38 H 3.771068 1.927693 4.060083 9.676662 1.934086 39 H 5.267571 3.577579 4.978974 11.507548 2.704053 40 H 7.580475 6.066831 5.770923 15.048757 4.731674 41 H 7.575998 5.333838 5.874454 13.979526 4.713006 42 H 6.384541 3.228064 2.150396 12.828788 4.008292 43 H 3.357448 7.326755 8.676280 7.751877 5.834318 44 H 7.085312 2.103133 2.148642 11.821505 4.961085 45 H 4.105512 8.282478 9.911829 5.634793 7.129395 46 H 2.441778 5.708332 7.866353 5.657899 4.799473 47 H 5.843156 9.662262 11.438415 3.490120 8.908810 48 H 4.840438 7.591894 9.740702 3.495448 7.202475 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078118 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430589 5.906456 4.277754 2.220352 19 C 4.441622 4.406378 2.451469 4.858862 5.824878 20 C 4.739306 4.810589 2.442033 4.682425 6.167718 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574176 6.191599 4.755697 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543374 7.039905 5.328388 3.582639 25 C 5.643584 3.476210 4.234974 6.569863 6.144497 26 C 6.169197 6.689500 8.337941 6.600728 4.730887 27 C 5.212646 5.778001 7.045886 5.373684 4.116126 28 C 7.358905 7.810951 9.438491 7.674816 5.977202 29 C 6.574462 7.043237 8.314347 6.644261 5.501767 30 C 7.539533 7.971574 9.434573 7.699985 6.305959 31 C 8.913910 9.291639 10.732738 9.006056 7.716909 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465573 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745174 39 H 3.748193 3.875577 2.128540 3.623738 4.939887 40 H 5.154346 5.089975 3.427464 5.639893 6.465346 41 H 5.621764 5.719647 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923202 6.399905 5.613215 43 H 4.949478 5.453521 7.193320 5.796520 3.499383 44 H 6.491990 4.459096 5.035333 7.285576 6.982859 45 H 6.358065 6.876989 8.610091 6.906358 4.863034 46 H 4.554663 5.167865 6.194179 4.613967 3.703122 47 H 8.300484 8.719264 10.425316 8.649516 6.876044 48 H 7.036409 7.468442 8.560282 6.974926 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749318 4.310698 6.805442 4.513111 4.996270 22 C 6.654342 7.295804 1.373545 8.005632 8.559615 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797608 1.470274 9.262299 9.166515 25 C 4.891067 4.357391 7.234407 5.566050 5.089742 26 C 9.125706 9.157973 2.511752 10.491465 10.523045 27 C 8.103124 7.571871 2.480184 9.406871 8.945055 28 C 10.318571 10.149669 3.780783 11.677293 11.528206 29 C 9.422746 8.738927 3.760231 10.709531 10.101962 30 C 10.458641 9.968727 4.274034 11.783287 11.343956 31 C 11.803158 11.185471 5.703489 13.113490 12.551174 32 H 2.739083 3.840408 4.309393 3.964937 4.806068 33 H 4.138074 4.493651 3.601884 5.471381 5.750681 34 H 2.892993 4.130120 4.760256 4.172764 5.125797 35 H 4.573132 3.844171 4.086318 5.594151 4.999561 36 H 3.385465 2.992911 5.344237 4.165924 3.840260 37 H 4.555325 4.623508 4.298517 5.515393 5.570460 38 H 4.028241 2.921367 4.919089 5.086809 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673529 4.796429 7.078574 4.364082 5.360506 43 H 7.572296 8.335507 2.219037 8.912427 9.585644 44 H 5.780116 4.911283 7.940748 6.351337 5.550899 45 H 9.253179 9.552977 2.745353 10.620584 10.891495 46 H 7.335054 6.607441 2.664309 8.594665 7.969996 47 H 11.252819 11.181900 4.657736 12.619985 12.558915 48 H 9.759428 8.818164 4.628111 10.992013 10.148721 21 22 23 24 25 21 C 0.000000 22 C 6.867502 0.000000 23 C 5.063316 8.846821 0.000000 24 C 7.786014 2.540563 9.801304 0.000000 25 C 2.087619 7.659418 5.630179 7.912486 0.000000 26 C 8.847595 3.033575 11.104907 1.402816 9.047153 27 C 7.918473 3.774907 9.755229 1.402566 7.686517 28 C 9.873864 4.416548 12.207276 2.425100 9.858099 29 C 9.047780 4.958020 10.988548 2.425083 8.621204 30 C 9.970243 5.223013 12.161126 2.804000 9.669422 31 C 11.190921 6.628981 13.430968 4.233474 10.738280 32 H 4.946819 4.215609 4.831421 5.688060 6.037825 33 H 3.207409 3.818868 6.134439 4.615525 3.868702 34 H 2.649754 4.587626 5.116981 6.016637 4.136121 35 H 6.394348 4.860310 5.746447 4.886341 6.514144 36 H 6.149230 5.780917 4.332972 6.391116 6.576132 37 H 7.005728 4.634507 5.942483 5.357876 7.589637 38 H 3.681414 5.662937 5.141184 5.599651 3.149107 39 H 4.699356 7.278290 3.375277 7.419476 4.306507 40 H 5.019332 8.504633 2.161953 9.976476 6.308735 41 H 5.786039 9.433601 2.144037 9.841826 5.563825 42 H 1.081225 6.933364 5.151055 8.175992 3.147224 43 H 7.604786 1.080540 9.817459 2.949981 8.465619 44 H 3.132855 8.480296 6.223482 8.477134 1.081300 45 H 9.022495 2.738773 11.351461 2.164044 9.449580 46 H 7.295193 4.034306 8.845758 2.145320 6.955694 47 H 10.738602 5.079314 13.199932 3.408909 10.782981 48 H 9.357035 5.899339 11.139338 3.408915 8.699904 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810713 6.135810 8.077101 7.514722 8.391472 33 H 5.711220 4.899761 6.804174 6.136616 6.993263 34 H 7.054634 6.459506 8.268191 7.765163 8.588250 35 H 6.218235 4.678481 7.157661 5.863350 7.011507 36 H 7.681739 6.358328 8.739065 7.596706 8.708124 37 H 6.509768 5.556582 7.608132 6.806763 7.743839 38 H 6.931553 5.233702 7.778651 6.306043 7.511940 39 H 8.809198 7.014406 9.693005 8.088995 9.378343 40 H 11.146722 10.229914 12.381615 11.560010 12.577644 41 H 11.223116 9.490945 12.155840 10.570247 11.864579 42 H 9.169126 8.471520 10.276726 9.657568 10.504957 43 H 2.928293 4.320994 4.264206 5.322746 5.305434 44 H 9.610173 8.100024 10.308250 8.911108 9.992328 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308632 3.266093 0.000000 34 H 9.947892 2.613180 1.780647 0.000000 35 H 8.253534 3.059570 4.236408 4.734749 0.000000 36 H 9.986893 2.501909 4.709841 4.536120 1.776806 37 H 9.053692 2.480241 4.848699 4.879250 1.774771 38 H 8.676360 4.034271 2.581470 3.457317 3.469740 39 H 10.526385 4.294649 4.527794 4.586462 3.524158 40 H 13.934621 4.494936 6.149072 4.652556 6.469013 41 H 13.009059 5.783252 6.605272 6.127336 5.557049 42 H 11.772430 4.907614 3.594989 2.551402 6.828958 43 H 6.640988 5.149685 4.662027 5.370416 5.916746 44 H 10.962724 6.969927 4.761705 5.188189 7.111028 45 H 4.582913 6.844991 5.921207 7.079204 6.683537 46 H 4.601503 5.562979 4.407060 5.949245 3.821424 47 H 2.673087 8.957347 7.696072 9.110786 8.177103 48 H 2.675443 8.042474 6.624648 8.287361 6.081223 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810022 0.000000 39 H 3.128242 4.679204 2.436521 0.000000 40 H 4.977239 6.168503 6.063164 4.950504 0.000000 41 H 4.501196 6.270264 4.793162 2.503316 4.298256 42 H 6.415366 7.181846 4.510657 5.360610 4.650397 43 H 6.817139 5.595818 6.657953 8.339776 9.342865 44 H 7.260025 8.336293 3.674932 4.696782 7.128557 45 H 7.993407 6.720390 7.462404 9.316082 11.186724 46 H 5.525592 4.944531 4.318980 5.993803 9.470395 47 H 9.725541 8.521671 8.810690 10.751653 13.286365 48 H 7.841943 7.221245 6.389111 8.062071 11.900639 41 42 43 44 45 41 H 0.000000 42 H 6.239349 0.000000 43 H 10.478926 7.598370 0.000000 44 H 5.837699 4.163681 9.288344 0.000000 45 H 11.662564 9.220917 2.269537 10.095458 0.000000 46 H 8.469996 7.912980 4.787389 7.344905 4.295206 47 H 13.207954 11.094162 4.716702 11.239916 2.456075 48 H 10.513081 10.057322 6.343997 8.869094 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379146067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1535. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3501 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1307 825. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 -0.000000391 -0.000000627 2 9 0.000000160 -0.000000821 -0.000000246 3 9 0.000000068 0.000000175 -0.000000168 4 8 0.000000029 0.000000403 0.000000124 5 7 -0.000000328 -0.000000363 0.000000657 6 7 -0.000000241 0.000000213 -0.000000259 7 7 0.000000278 0.000000468 0.000001507 8 7 0.000000273 -0.000000050 0.000001934 9 7 -0.000000198 0.000001014 0.000000190 10 6 0.000000131 -0.000000044 0.000000071 11 6 0.000000217 -0.000000211 -0.000000456 12 6 0.000000038 -0.000000539 0.000000342 13 6 0.000000070 -0.000000003 0.000000060 14 6 0.000000055 0.000000314 -0.000000875 15 6 0.000000155 -0.000000644 -0.000000614 16 6 -0.000000047 -0.000000417 -0.000000058 17 6 -0.000000159 0.000000511 -0.000000156 18 6 0.000000156 -0.000000117 -0.000000435 19 6 -0.000000096 -0.000000332 -0.000000417 20 6 -0.000000183 0.000000496 0.000000035 21 6 -0.000000223 -0.000000898 0.000001020 22 6 0.000000119 -0.000001162 -0.000000492 23 6 0.000000143 0.000000108 -0.000000002 24 6 0.000000004 0.000000080 -0.000000411 25 6 -0.000000710 -0.000000607 0.000000903 26 6 0.000000157 -0.000000192 -0.000000334 27 6 0.000000066 0.000000538 -0.000000177 28 6 0.000000052 0.000000116 -0.000000400 29 6 0.000000029 0.000000748 0.000000104 30 6 -0.000000098 0.000000546 -0.000000077 31 6 -0.000000094 0.000000794 0.000000088 32 1 0.000000107 -0.000000443 -0.000000654 33 1 -0.000000030 -0.000000468 0.000000432 34 1 -0.000000001 -0.000000830 0.000000256 35 1 0.000000056 0.000000607 -0.000000758 36 1 0.000000081 0.000000392 -0.000000928 37 1 0.000000150 0.000000221 -0.000001261 38 1 -0.000000085 0.000000469 0.000000502 39 1 -0.000000056 0.000000788 0.000000110 40 1 0.000000161 -0.000000650 -0.000000318 41 1 -0.000000042 0.000000884 0.000000078 42 1 -0.000000091 -0.000001001 0.000000992 43 1 0.000000239 -0.000001075 -0.000000506 44 1 -0.000000275 0.000000333 0.000001785 45 1 0.000000119 -0.000000650 -0.000000409 46 1 -0.000000045 0.000000691 -0.000000079 47 1 0.000000046 -0.000000147 -0.000000247 48 1 -0.000000124 0.000001144 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000080 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -1.46D-11 DEPred=-2.68D-11 R= 5.43D-01 Trust test= 5.43D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.55461735D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714450D-03 Quartic linear search produced a step of -0.32041. 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 3.31098 -0.00000 -0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 0.00000 2.73750 R9 2.53874 -0.00000 -0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 -0.00000 0.00000 -0.00000 2.45141 R11 2.60168 0.00000 -0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 -0.00000 0.00000 -0.00000 2.50215 R13 2.49893 0.00000 -0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 -0.00000 0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 -0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 -0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 -0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 -0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 -0.00000 0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 -0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 -0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R45 2.61914 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 -0.00000 0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 -0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 -0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 -0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 -0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 -0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 -0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 -0.00000 -0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 -0.00000 0.00000 1.93258 A12 1.91911 0.00000 -0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 -0.00000 0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 -0.00000 0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 -0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 -0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 -0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 -0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 -0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 -0.00000 0.00000 0.00000 1.89727 A35 1.89204 -0.00000 -0.00000 0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 -0.00000 -0.00000 0.00000 0.00000 2.19150 A39 2.08296 -0.00000 -0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 -0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 -0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 -0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 0.00000 -0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 -0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 -0.00000 0.00000 0.00000 2.04940 A49 2.11130 -0.00000 -0.00000 0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 -0.00000 0.00000 2.12248 A51 2.06799 0.00000 -0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 -0.00000 0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 -0.00000 0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 -0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 -0.00000 0.00000 2.10735 A59 2.25230 0.00000 -0.00000 0.00000 0.00000 2.25230 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 -0.00000 0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 -0.00000 0.00000 0.00000 2.12740 A64 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 -0.00000 -0.00000 0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 -0.00000 -0.00000 0.00000 0.00000 2.15646 A69 2.10985 -0.00000 -0.00000 0.00000 0.00000 2.10985 A70 2.10012 0.00000 -0.00000 0.00000 0.00000 2.10012 A71 2.07318 0.00000 0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 -0.00000 -0.00000 0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 -0.00000 0.00000 0.00000 2.10075 A77 2.09011 0.00000 0.00000 -0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 -0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 -0.00000 0.00000 -0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 -0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 -0.00000 0.00000 0.00000 2.09827 A84 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 A85 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 -0.00000 -0.00000 -0.00001 0.00646 D2 3.12353 -0.00000 -0.00000 -0.00000 -0.00001 3.12352 D3 -0.00457 0.00000 0.00000 0.00000 0.00001 -0.00456 D4 3.13224 0.00000 -0.00000 0.00000 0.00000 3.13224 D5 -2.78680 0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 -0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 -0.00000 -0.00000 -0.00000 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3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 -0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01444 0.00000 0.00000 -0.00000 -0.00000 0.01444 D103 0.00506 -0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12797 0.00000 0.00000 -0.00000 -0.00000 -3.12797 D105 3.13658 0.00000 -0.00000 0.00000 0.00000 3.13658 D106 -0.00305 0.00000 -0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 -0.00000 -0.00000 0.00000 0.00000 -0.00422 D108 3.13934 0.00000 -0.00000 0.00000 0.00000 3.13934 D109 -0.00245 0.00000 -0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 -0.00000 0.00000 0.00000 3.13071 D112 -0.00691 -0.00000 -0.00000 0.00000 0.00000 -0.00691 D113 0.00078 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 -0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 -0.00000 -0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D119 3.13657 -0.00000 -0.00000 0.00000 0.00000 3.13657 D120 -0.00336 -0.00000 -0.00000 0.00000 0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 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 0.000006 0.000004 NO Predicted change in Energy=-9.917461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735738 2.573451 2 9 0 -3.567711 -1.080802 1.756221 3 9 0 -7.015170 -1.102644 -1.407325 4 8 0 -0.869543 0.254837 -1.276634 5 7 0 -2.101407 2.039939 0.701061 6 7 0 1.542114 -1.029966 0.243574 7 7 0 -1.792102 2.733225 -0.416284 8 7 0 -3.458177 3.759793 0.705551 9 7 0 8.625535 0.996978 -1.659490 10 6 0 -1.554068 -0.222829 -0.148145 11 6 0 -0.890936 -1.577611 0.259567 12 6 0 -1.412760 0.801638 1.002530 13 6 0 -3.035297 -0.462271 -0.472183 14 6 0 -0.803688 -2.531193 -0.935106 15 6 0 0.471255 -1.400495 0.875057 16 6 0 -3.968250 -0.876542 0.479097 17 6 0 -3.517118 -0.278007 -1.770390 18 6 0 2.642939 -0.980773 1.068925 19 6 0 -5.306172 -1.098196 0.197462 20 6 0 -4.851316 -0.488152 -2.104644 21 6 0 -3.097125 2.664157 1.352010 22 6 0 2.394492 -1.330975 2.373632 23 6 0 -5.726278 -0.895021 -1.109080 24 6 0 3.935801 -0.567073 0.504065 25 6 0 -2.635843 3.752551 -0.368678 26 6 0 5.120696 -0.612660 1.253626 27 6 0 3.993202 -0.111816 -0.821317 28 6 0 6.326423 -0.211276 0.702676 29 6 0 5.194626 0.291244 -1.382646 30 6 0 6.371499 0.245306 -0.622803 31 6 0 7.614124 0.659716 -1.195120 32 1 0 -1.539170 -2.019395 1.023176 33 1 0 -0.350879 1.020543 1.141928 34 1 0 -1.825740 0.413253 1.933564 35 1 0 -0.142108 -2.116925 -1.697058 36 1 0 -1.792074 -2.691351 -1.373502 37 1 0 -0.407298 -3.498349 -0.614858 38 1 0 -1.043316 1.214374 -1.337377 39 1 0 -2.808364 0.031749 -2.530126 40 1 0 -5.993343 -1.417628 0.971688 41 1 0 -5.213288 -0.341953 -3.116031 42 1 0 -3.514925 2.294113 2.278054 43 1 0 3.077213 -1.367844 3.210351 44 1 0 -2.648504 4.514074 -1.136228 45 1 0 5.107992 -0.972457 2.277401 46 1 0 3.076953 -0.079070 -1.400307 47 1 0 7.237916 -0.251386 1.289585 48 1 0 5.229524 0.643725 -2.408141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741261 4.679046 0.000000 4 O 4.623877 4.273435 6.295122 0.000000 5 N 5.083538 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329259 8.715381 3.126955 4.786321 7 N 5.943743 4.734910 6.555646 2.780957 1.350842 8 N 7.164161 4.954520 6.384335 4.786940 2.190603 9 N 9.356669 12.831972 15.783017 9.531729 11.033007 10 C 3.868400 2.901291 5.673028 1.403647 2.478074 11 C 2.836042 3.106753 6.364775 2.391284 3.840160 12 C 3.680473 2.958960 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138110 2.419064 2.917140 14 C 3.915303 4.121493 6.391108 2.807658 5.025572 15 C 1.752094 4.146312 7.832276 3.027811 4.299472 16 C 5.225327 1.353957 3.590742 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745427 3.672218 18 C 2.539673 6.249364 9.971245 4.400672 5.636386 19 C 6.528648 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134265 4.671748 21 C 5.965251 3.795992 6.095391 4.204368 1.343442 22 C 1.713746 5.999304 10.143446 5.147151 5.862906 23 C 7.489788 3.592197 1.339141 4.993808 5.003028 24 C 3.981609 7.624599 11.129421 5.190160 6.578998 25 C 7.083946 5.361425 6.620438 4.022213 2.088780 26 C 4.709849 8.715513 12.433824 6.560315 7.713649 27 C 4.973599 8.046742 11.068396 4.897759 6.640177 28 C 6.084225 9.987989 13.536792 7.477758 8.723319 29 C 6.292202 9.408164 12.289127 6.065205 7.786647 30 C 6.770534 10.305640 13.477215 7.270507 8.761476 31 C 8.196129 11.695010 14.736593 8.493714 9.994602 32 H 2.772037 2.352294 6.060886 3.302977 4.110726 33 H 3.292281 3.891146 7.444420 2.589355 2.073134 34 H 3.408389 2.301764 6.355287 3.353323 2.059409 35 H 4.377545 4.973273 6.953538 2.516183 5.183565 36 H 4.786380 3.942324 5.459474 3.088765 5.175384 37 H 3.819857 4.631928 7.073286 3.839013 5.939216 38 H 5.213679 4.605513 6.405974 0.977034 2.440562 39 H 6.462999 4.493011 4.499416 2.319491 3.869520 40 H 6.929773 2.571504 2.608265 5.839984 5.212982 41 H 8.352814 5.195446 2.597134 4.754751 5.470594 42 H 5.868738 3.415429 6.113239 4.877755 2.132966 43 H 2.449010 6.808223 11.101777 6.192174 6.687872 44 H 8.019501 6.365049 7.119606 4.617956 3.129902 45 H 4.442810 8.692018 12.671432 7.061752 7.970873 46 H 4.898035 7.424197 10.143899 3.962527 5.976735 47 H 6.786613 10.847454 14.530947 8.518958 9.634287 48 H 7.114956 9.884698 12.409028 6.215317 8.084498 6 7 8 9 10 6 N 0.000000 7 N 5.070899 0.000000 8 N 6.939606 2.255696 0.000000 9 N 7.609533 10.634249 12.619138 0.000000 10 C 3.223548 2.977720 4.496188 10.363223 0.000000 11 C 2.493974 4.455579 5.939487 10.043630 1.562500 12 C 3.558380 2.426513 3.608685 10.387101 1.547111 13 C 4.667685 3.429264 4.403602 11.811608 1.535048 14 C 3.024195 5.381472 7.022434 10.093709 2.551651 15 C 1.297229 4.886511 6.488277 8.869277 2.556516 16 C 5.517529 4.309031 4.669803 12.910733 2.578575 17 C 5.497029 3.725158 4.736833 12.209910 2.547212 18 C 1.376750 5.972371 7.734897 6.866382 4.435156 19 C 6.848781 5.234994 5.222384 14.210224 3.868332 20 C 6.832543 4.752539 5.280443 13.565740 3.843193 21 C 6.033052 2.198800 1.322379 12.217585 3.600858 22 C 2.313936 6.467528 7.934239 7.778903 4.814402 23 C 7.394418 5.396469 5.486753 14.486447 4.333887 24 C 2.451910 6.674420 8.569322 5.396372 5.539182 25 C 6.379863 1.324081 1.352869 11.665248 4.125836 26 C 3.741737 7.859409 9.644469 4.833329 6.831500 27 C 2.825743 6.459725 8.534854 4.836369 5.589069 28 C 4.875514 8.708192 10.559725 3.510786 7.926296 29 C 4.210823 7.464013 9.553136 3.513664 6.879908 30 C 5.069505 8.536789 10.523244 2.592375 7.953556 31 C 6.464840 9.663493 11.654135 1.162900 9.269886 32 H 3.328823 4.972265 6.097744 10.936930 2.144729 33 H 2.931732 2.727348 4.165239 9.403430 2.158223 34 H 4.035021 3.302301 3.920739 11.067064 2.193609 35 H 2.790007 5.280797 7.162727 9.304266 2.824953 36 H 4.061028 5.508384 6.979657 11.054960 2.766179 37 H 3.260372 6.386676 7.983230 10.143534 3.501704 38 H 3.771063 1.927694 4.060082 9.676657 1.934087 39 H 5.267572 3.577582 4.978973 11.507551 2.704053 40 H 7.580472 6.066835 5.770926 15.048754 4.731674 41 H 7.575999 5.333842 5.874455 13.979530 4.713006 42 H 6.384533 3.228064 2.150396 12.828779 4.008291 43 H 3.357448 7.326764 8.676290 7.751878 5.834322 44 H 7.085303 2.103133 2.148642 11.821494 4.961084 45 H 4.105514 8.282470 9.911818 5.634793 7.129394 46 H 2.441777 5.708327 7.866348 5.657899 4.799472 47 H 5.843157 9.662252 11.438403 3.490120 8.908808 48 H 4.840437 7.591886 9.740694 3.495448 7.202473 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078119 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163788 3.101741 1.395334 3.840872 4.487819 17 C 3.564622 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430586 5.906456 4.277754 2.220352 19 C 4.441622 4.406377 2.451469 4.858864 5.824876 20 C 4.739307 4.810589 2.442033 4.682428 6.167719 21 C 4.904416 2.535390 3.620228 6.122289 5.429753 22 C 3.914605 4.574180 6.191600 4.755694 2.439139 23 C 5.071455 5.093524 2.798980 5.190301 6.526999 24 C 4.937444 5.543369 7.039904 5.328389 3.582640 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169197 6.689494 8.337940 6.600730 4.730888 27 C 5.212645 5.777996 7.045886 5.373685 4.116126 28 C 7.358905 7.810945 9.438490 7.674818 5.977203 29 C 6.574462 7.043232 8.314346 6.644261 5.501767 30 C 7.539533 7.971568 9.434572 7.699986 6.305959 31 C 8.913910 9.291632 10.732737 9.006057 7.716908 32 H 1.094751 2.823939 2.626619 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139316 2.570710 34 H 2.763994 1.090055 2.831465 4.235992 3.112283 35 H 2.163328 4.173768 3.550878 1.090814 2.739573 36 H 2.172414 4.241506 2.706801 1.093046 3.441654 37 H 2.165124 4.702848 4.018022 1.093194 2.718951 38 H 3.220035 2.404580 2.743663 3.774720 3.745174 39 H 3.748194 3.875577 2.128540 3.623740 4.939888 40 H 5.154345 5.089974 3.427464 5.639895 6.465343 41 H 5.621765 5.719647 3.427543 5.384587 7.025903 42 H 5.094100 2.876376 3.923201 6.399906 5.613213 43 H 4.949478 5.453529 7.193323 5.796515 3.499383 44 H 6.491989 4.459096 5.035333 7.285574 6.982857 45 H 6.358066 6.876984 8.610090 6.906361 4.863035 46 H 4.554662 5.167862 6.194179 4.613967 3.703121 47 H 8.300485 8.719257 10.425315 8.649518 6.876044 48 H 7.036408 7.468437 8.560282 6.974925 6.131831 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638266 6.819230 0.000000 19 C 1.385093 2.783140 7.997599 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749317 4.310696 6.805438 4.513110 4.996268 22 C 6.654341 7.295807 1.373546 8.005630 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910146 7.797609 1.470274 9.262298 9.166517 25 C 4.891067 4.357389 7.234404 5.566050 5.089741 26 C 9.125703 9.157974 2.511752 10.491463 10.523046 27 C 8.103123 7.571874 2.480184 9.406870 8.945058 28 C 10.318569 10.149671 3.780783 11.677291 11.528208 29 C 9.422744 8.738929 3.760231 10.709530 10.101965 30 C 10.458639 9.968729 4.274035 11.783285 11.343958 31 C 11.803155 11.185473 5.703489 13.113488 12.551177 32 H 2.739081 3.840407 4.309393 3.964935 4.806067 33 H 4.138073 4.493651 3.601880 5.471380 5.750681 34 H 2.892991 4.130119 4.760252 4.172761 5.125795 35 H 4.573135 3.844176 4.086318 5.594155 4.999567 36 H 3.385468 2.992913 5.344237 4.165927 3.840262 37 H 4.555325 4.623509 4.298518 5.515393 5.570462 38 H 4.028243 2.921369 4.919088 5.086811 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841985 2.166063 8.924250 3.399966 1.084112 42 H 3.673528 4.796427 7.078570 4.364080 5.360503 43 H 7.572296 8.335510 2.219037 8.912426 9.585646 44 H 5.780117 4.911283 7.940744 6.351339 5.550900 45 H 9.253176 9.552978 2.745354 10.620582 10.891496 46 H 7.335053 6.607444 2.664309 8.594665 7.970000 47 H 11.252816 11.181901 4.657737 12.619982 12.558917 48 H 9.759426 8.818167 4.628111 10.992013 10.148724 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063314 8.846821 0.000000 24 C 7.786008 2.540563 9.801304 0.000000 25 C 2.087619 7.659424 5.630178 7.912480 0.000000 26 C 8.847587 3.033575 11.104906 1.402817 9.047145 27 C 7.918467 3.774907 9.755230 1.402566 7.686511 28 C 9.873855 4.416549 12.207275 2.425100 9.858090 29 C 9.047773 4.958021 10.988549 2.425083 8.621196 30 C 9.970234 5.223014 12.161127 2.804000 9.669413 31 C 11.190912 6.628982 13.430969 4.233474 10.738271 32 H 4.946818 4.215608 4.831418 5.688060 6.037824 33 H 3.207409 3.818873 6.134439 4.615519 3.868703 34 H 2.649754 4.587629 5.116978 6.016632 4.136122 35 H 6.394348 4.860306 5.746453 4.886341 6.514143 36 H 6.149230 5.780914 4.332976 6.391116 6.576130 37 H 7.005727 4.634502 5.942484 5.357880 7.589635 38 H 3.681413 5.662941 5.141187 5.599649 3.149105 39 H 4.699354 7.278294 3.375277 7.419479 4.306505 40 H 5.019332 8.504630 2.161953 9.976473 6.308736 41 H 5.786037 9.433603 2.144037 9.841829 5.563823 42 H 1.081225 6.933369 5.151053 8.175986 3.147224 43 H 7.604796 1.080540 9.817459 2.949982 8.465631 44 H 3.132855 8.480303 6.223483 8.477128 1.081300 45 H 9.022486 2.738773 11.351460 2.164044 9.449572 46 H 7.295189 4.034307 8.845759 2.145320 6.955690 47 H 10.738592 5.079314 13.199931 3.408909 10.782971 48 H 9.357028 5.899340 11.139340 3.408915 8.699897 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810714 6.135810 8.077102 7.514722 8.391472 33 H 5.711213 4.899756 6.804166 6.136609 6.993255 34 H 7.054628 6.459501 8.268185 7.765158 8.588244 35 H 6.218236 4.678480 7.157662 5.863349 7.011507 36 H 7.681741 6.358328 8.739067 7.596705 8.708124 37 H 6.509773 5.556585 7.608137 6.806766 7.743843 38 H 6.931550 5.233699 7.778647 6.306040 7.511936 39 H 8.809201 7.014410 9.693008 8.088999 9.378346 40 H 11.146718 10.229912 12.381611 11.560008 12.577641 41 H 11.223119 9.490950 12.155843 10.570252 11.864583 42 H 9.169118 8.471515 10.276717 9.657561 10.504949 43 H 2.928293 4.320995 4.264206 5.322747 5.305436 44 H 9.610165 8.100018 10.308241 8.911100 9.992319 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084349 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308625 3.266093 0.000000 34 H 9.947886 2.613179 1.780647 0.000000 35 H 8.253533 3.059570 4.236406 4.734748 0.000000 36 H 9.986893 2.501909 4.709839 4.536120 1.776806 37 H 9.053696 2.480241 4.848697 4.879248 1.774772 38 H 8.676355 4.034271 2.581471 3.457316 3.469740 39 H 10.526388 4.294648 4.527795 4.586461 3.524163 40 H 13.934618 4.494934 6.149071 4.652553 6.469016 41 H 13.009063 5.783250 6.605273 6.127334 5.557056 42 H 11.772422 4.907614 3.594990 2.551402 6.828958 43 H 6.640989 5.149684 4.662036 5.370422 5.916741 44 H 10.962713 6.969926 4.761706 5.188189 7.111027 45 H 4.582913 6.844993 5.921200 7.079198 6.683538 46 H 4.601503 5.562978 4.407055 5.949241 3.821422 47 H 2.673087 8.957348 7.696064 9.110780 8.177104 48 H 2.675443 8.042473 6.624642 8.287356 6.081222 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977012 4.810021 0.000000 39 H 3.128242 4.679205 2.436524 0.000000 40 H 4.977243 6.168503 6.063166 4.950504 0.000000 41 H 4.501197 6.270266 4.793165 2.503317 4.298256 42 H 6.415366 7.181845 4.510657 5.360608 4.650395 43 H 6.817135 5.595810 6.657960 8.339782 9.342862 44 H 7.260022 8.336292 3.674931 4.696781 7.128559 45 H 7.993410 6.720396 7.462401 9.316085 11.186720 46 H 5.525591 4.944532 4.318978 5.993808 9.470394 47 H 9.725543 8.521676 8.810685 10.751656 13.286361 48 H 7.841942 7.221247 6.389108 8.062075 11.900638 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478929 7.598380 0.000000 44 H 5.837699 4.163681 9.288356 0.000000 45 H 11.662566 9.220909 2.269535 10.095450 0.000000 46 H 8.470000 7.912976 4.787391 7.344901 4.295206 47 H 13.207957 11.094152 4.716702 11.239906 2.456075 48 H 10.513087 10.057315 6.343999 8.869087 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380988637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3433 498. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2318 1694. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000206 -0.000000985 -0.000000594 2 9 0.000000098 -0.000000840 -0.000000212 3 9 -0.000000032 0.000000156 -0.000000198 4 8 -0.000000064 0.000000408 0.000000229 5 7 -0.000000083 -0.000000253 0.000000840 6 7 0.000000011 -0.000000187 -0.000000339 7 7 -0.000000304 -0.000000049 0.000001031 8 7 -0.000000294 -0.000000604 0.000001467 9 7 -0.000000149 0.000001025 0.000000173 10 6 -0.000000058 -0.000000013 -0.000000054 11 6 0.000000099 -0.000000144 -0.000000580 12 6 0.000000000 -0.000000452 0.000000331 13 6 0.000000002 -0.000000019 0.000000017 14 6 0.000000059 0.000000334 -0.000000837 15 6 0.000000123 -0.000000233 -0.000000555 16 6 0.000000150 -0.000000345 -0.000000269 17 6 -0.000000043 0.000000486 0.000000028 18 6 0.000000157 -0.000000274 -0.000000334 19 6 -0.000000042 -0.000000351 -0.000000289 20 6 0.000000004 0.000000547 -0.000000045 21 6 -0.000000075 -0.000000586 0.000001138 22 6 0.000000066 -0.000000652 -0.000000555 23 6 0.000000047 0.000000102 -0.000000002 24 6 0.000000045 -0.000000005 -0.000000282 25 6 0.000000049 0.000000097 0.000001567 26 6 0.000000097 -0.000000232 -0.000000388 27 6 0.000000012 0.000000570 -0.000000116 28 6 -0.000000013 0.000000098 -0.000000372 29 6 0.000000029 0.000000756 0.000000045 30 6 -0.000000027 0.000000538 -0.000000037 31 6 -0.000000142 0.000000797 0.000000097 32 1 0.000000143 -0.000000479 -0.000000653 33 1 -0.000000008 -0.000000427 0.000000422 34 1 0.000000009 -0.000000792 0.000000269 35 1 0.000000052 0.000000610 -0.000000742 36 1 0.000000090 0.000000397 -0.000000908 37 1 0.000000171 0.000000190 -0.000001263 38 1 -0.000000108 0.000000454 0.000000507 39 1 -0.000000097 0.000000789 0.000000122 40 1 0.000000113 -0.000000662 -0.000000292 41 1 -0.000000068 0.000000883 0.000000057 42 1 -0.000000050 -0.000001020 0.000000988 43 1 0.000000150 -0.000001003 -0.000000552 44 1 -0.000000295 0.000000294 0.000001784 45 1 0.000000115 -0.000000609 -0.000000445 46 1 -0.000000044 0.000000670 -0.000000095 47 1 0.000000019 -0.000000131 -0.000000246 48 1 -0.000000120 0.000001145 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001784 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000030 Search for a local minimum. Step number 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= 3.64D-12 DEPred=-9.92D-12 R=-3.67D-01 Trust test=-3.67D-01 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.68586411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 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 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.101976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735704 2.573462 2 9 0 -3.567714 -1.080807 1.756219 3 9 0 -7.015164 -1.102656 -1.407337 4 8 0 -0.869541 0.254843 -1.276626 5 7 0 -2.101420 2.039942 0.701061 6 7 0 1.542119 -1.029968 0.243576 7 7 0 -1.792115 2.733227 -0.416284 8 7 0 -3.458197 3.759789 0.705546 9 7 0 8.625542 0.996955 -1.659499 10 6 0 -1.554068 -0.222826 -0.148140 11 6 0 -0.890933 -1.577605 0.259574 12 6 0 -1.412768 0.801643 1.002535 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803683 -2.531189 -0.935099 15 6 0 0.471258 -1.400485 0.875063 16 6 0 -3.968250 -0.876547 0.479094 17 6 0 -3.517114 -0.278008 -1.770392 18 6 0 2.642942 -0.980765 1.068928 19 6 0 -5.306170 -1.098205 0.197455 20 6 0 -4.851310 -0.488157 -2.104649 21 6 0 -3.097141 2.664156 1.352008 22 6 0 2.394492 -1.330946 2.373640 23 6 0 -5.726273 -0.895030 -1.109088 24 6 0 3.935805 -0.567074 0.504064 25 6 0 -2.635859 3.752550 -0.368681 26 6 0 5.120706 -0.612696 1.253612 27 6 0 3.993201 -0.111789 -0.821309 28 6 0 6.326434 -0.211318 0.702661 29 6 0 5.194626 0.291265 -1.382640 30 6 0 6.371504 0.245294 -0.622808 31 6 0 7.614131 0.659697 -1.195127 32 1 0 -1.539166 -2.019391 1.023184 33 1 0 -0.350888 1.020553 1.141935 34 1 0 -1.825749 0.413258 1.933568 35 1 0 -0.142108 -2.116918 -1.697053 36 1 0 -1.792070 -2.691352 -1.373491 37 1 0 -0.407287 -3.498342 -0.614851 38 1 0 -1.043318 1.214378 -1.337371 39 1 0 -2.808359 0.031751 -2.530125 40 1 0 -5.993342 -1.417640 0.971679 41 1 0 -5.213279 -0.341958 -3.116037 42 1 0 -3.514941 2.294112 2.278052 43 1 0 3.077212 -1.367798 3.210362 44 1 0 -2.648522 4.514072 -1.136231 45 1 0 5.108006 -0.972518 2.277379 46 1 0 3.076947 -0.079018 -1.400290 47 1 0 7.237932 -0.251455 1.289560 48 1 0 5.229520 0.643768 -2.408128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741263 4.679047 0.000000 4 O 4.623868 4.273435 6.295122 0.000000 5 N 5.083526 3.605891 6.202108 2.935192 0.000000 6 N 2.562773 5.329265 8.715382 3.126956 4.786336 7 N 5.943730 4.734910 6.555641 2.780956 1.350842 8 N 7.164148 4.954521 6.384330 4.786940 2.190602 9 N 9.356668 12.831980 15.783017 9.531732 11.033031 10 C 3.868394 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106753 6.364776 2.391283 3.840161 12 C 3.680461 2.958961 6.389106 2.405963 1.448624 13 C 5.015972 2.373148 4.138111 2.419064 2.917139 14 C 3.915311 4.121488 6.391103 2.807659 5.025572 15 C 1.752095 4.146314 7.832277 3.027807 4.299475 16 C 5.225327 1.353957 3.590743 3.736922 3.469903 17 C 6.255215 3.617185 3.612230 2.745428 3.672215 18 C 2.539673 6.249370 9.971246 4.400669 5.636396 19 C 6.528650 2.335011 2.344363 4.866963 4.513536 20 C 7.397160 4.111588 2.355019 4.134266 4.671744 21 C 5.965239 3.795994 6.095388 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147143 5.862902 23 C 7.489789 3.592197 1.339141 4.993808 5.003025 24 C 3.981609 7.624606 11.129421 5.190160 6.579014 25 C 7.083932 5.361426 6.620434 4.022213 2.088780 26 C 4.709848 8.715525 12.433827 6.560319 7.713682 27 C 4.973598 8.046744 11.068394 4.897754 6.640178 28 C 6.084225 9.988001 13.536795 7.477763 8.723353 29 C 6.292201 9.408168 12.289125 6.065203 7.786653 30 C 6.770533 10.305648 13.477215 7.270510 8.761497 31 C 8.196128 11.695018 14.736593 8.493717 9.994624 32 H 2.772039 2.352294 6.060890 3.302977 4.110726 33 H 3.292266 3.891147 7.444419 2.589354 2.073134 34 H 3.408380 2.301766 6.355287 3.353323 2.059409 35 H 4.377553 4.973267 6.953528 2.516181 5.183564 36 H 4.786385 3.942316 5.459469 3.088771 5.175385 37 H 3.819869 4.631927 7.073286 3.839013 5.939217 38 H 5.213668 4.605513 6.405972 0.977035 2.440562 39 H 6.462996 4.493012 4.499415 2.319492 3.869517 40 H 6.929775 2.571504 2.608267 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754751 5.470590 42 H 5.868727 3.415431 6.113239 4.877755 2.132966 43 H 2.449010 6.808225 11.101778 6.192163 6.687862 44 H 8.019488 6.365050 7.119600 4.617956 3.129902 45 H 4.442810 8.692034 12.671437 7.061759 7.970916 46 H 4.898035 7.424194 10.143894 3.962515 5.976718 47 H 6.786612 10.847469 14.530951 8.518965 9.634330 48 H 7.114955 9.884699 12.409023 6.215312 8.084494 6 7 8 9 10 6 N 0.000000 7 N 5.070913 0.000000 8 N 6.939621 2.255696 0.000000 9 N 7.609533 10.634274 12.619169 0.000000 10 C 3.223553 2.977719 4.496188 10.363230 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558394 2.426513 3.608685 10.387118 1.547112 13 C 4.667687 3.429261 4.403600 11.811612 1.535048 14 C 3.024190 5.381471 7.022433 10.093703 2.551651 15 C 1.297229 4.886512 6.488280 8.869277 2.556516 16 C 5.517532 4.309029 4.669801 12.910738 2.578574 17 C 5.497030 3.725153 4.736829 12.209910 2.547212 18 C 1.376750 5.972379 7.734907 6.866381 4.435158 19 C 6.848784 5.234991 5.222382 14.210228 3.868332 20 C 6.832543 4.752533 5.280437 13.565738 3.843193 21 C 6.033068 2.198800 1.322379 12.217612 3.600858 22 C 2.313936 6.467523 7.934235 7.778902 4.814399 23 C 7.394419 5.396464 5.486749 14.486447 4.333887 24 C 2.451910 6.674435 8.569341 5.396371 5.539187 25 C 6.379877 1.324081 1.352869 11.665276 4.125836 26 C 3.741735 7.859443 9.644510 4.833329 6.831509 27 C 2.825746 6.459724 8.534854 4.836368 5.589068 28 C 4.875513 8.708227 10.559768 3.510786 7.926305 29 C 4.210825 7.464018 9.553142 3.513664 6.879910 30 C 5.069505 8.536811 10.523271 2.592375 7.953562 31 C 6.464841 9.663517 11.654165 1.162900 9.269892 32 H 3.328822 4.972265 6.097745 10.936929 2.144730 33 H 2.931750 2.727349 4.165239 9.403450 2.158223 34 H 4.035035 3.302301 3.920739 11.067083 2.193610 35 H 2.790004 5.280795 7.162724 9.304263 2.824951 36 H 4.061024 5.508385 6.979656 11.054956 2.766181 37 H 3.260360 6.386675 7.983230 10.143519 3.501704 38 H 3.771070 1.927693 4.060082 9.676667 1.934087 39 H 5.267572 3.577576 4.978968 11.507549 2.704054 40 H 7.580474 6.066832 5.770924 15.048759 4.731673 41 H 7.575998 5.333835 5.874448 13.979526 4.713006 42 H 6.384548 3.228064 2.150396 12.828805 4.008292 43 H 3.357448 7.326752 8.676279 7.751875 5.834317 44 H 7.085317 2.103133 2.148642 11.821525 4.961084 45 H 4.105510 8.282513 9.911872 5.634793 7.129405 46 H 2.441783 5.708306 7.866327 5.657898 4.799465 47 H 5.843155 9.662296 11.438458 3.490121 8.908820 48 H 4.840440 7.591880 9.740687 3.495447 7.202472 11 12 13 14 15 11 C 0.000000 12 C 2.546591 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078116 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840867 4.487820 17 C 3.564623 3.644590 1.396942 3.624533 4.915841 18 C 3.674173 4.430594 5.906457 4.277752 2.220352 19 C 4.441622 4.406377 2.451469 4.858859 5.824877 20 C 4.739307 4.810587 2.442033 4.682426 6.167719 21 C 4.904417 2.535390 3.620228 6.122288 5.429756 22 C 3.914605 4.574177 6.191599 4.755698 2.439139 23 C 5.071455 5.093523 2.798980 5.190297 6.527000 24 C 4.937444 5.543383 7.039906 5.328385 3.582639 25 C 5.643583 3.476210 4.234972 6.569861 6.144497 26 C 6.169195 6.689520 8.337946 6.600717 4.730886 27 C 5.212647 5.777998 7.045884 5.373690 4.116127 28 C 7.358903 7.810971 9.438496 7.674805 5.977201 29 C 6.574464 7.043238 8.314346 6.644264 5.501768 30 C 7.539533 7.971584 9.434575 7.699980 6.305959 31 C 8.913910 9.291650 10.732741 9.006051 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108740 33 H 2.796540 1.093134 3.465572 4.139319 2.570714 34 H 2.763996 1.090055 2.831465 4.235993 3.112288 35 H 2.163328 4.173769 3.550871 1.090814 2.739576 36 H 2.172414 4.241507 2.706799 1.093046 3.441655 37 H 2.165124 4.702850 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748196 3.875577 2.128540 3.623740 4.939888 40 H 5.154344 5.089974 3.427464 5.639890 6.465344 41 H 5.621765 5.719645 3.427543 5.384585 7.025903 42 H 5.094101 2.876376 3.923201 6.399905 5.613217 43 H 4.949479 5.453521 7.193320 5.796522 3.499384 44 H 6.491990 4.459097 5.035331 7.285574 6.982859 45 H 6.358061 6.877017 8.610098 6.906340 4.863032 46 H 4.554667 5.167850 6.194173 4.613983 3.703124 47 H 8.300481 8.719289 10.425324 8.649501 6.876042 48 H 7.036411 7.468436 8.560279 6.974934 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819229 0.000000 19 C 1.385094 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749318 4.310694 6.805449 4.513110 4.996265 22 C 6.654342 7.295804 1.373546 8.005632 8.559616 23 C 2.369242 2.387137 8.648403 1.387380 1.386452 24 C 7.910150 7.797609 1.470274 9.262301 9.166516 25 C 4.891065 4.357385 7.234413 5.566048 5.089736 26 C 9.125711 9.157977 2.511752 10.491469 10.523048 27 C 8.103123 7.571870 2.480184 9.406870 8.945054 28 C 10.318577 10.149673 3.780782 11.677298 11.528209 29 C 9.422745 8.738926 3.760231 10.709531 10.101962 30 C 10.458644 9.968729 4.274034 11.783289 11.343957 31 C 11.803160 11.185473 5.703488 13.113492 12.551176 32 H 2.739083 3.840410 4.309393 3.964938 4.806070 33 H 4.138073 4.493650 3.601891 5.471380 5.750680 34 H 2.892992 4.130119 4.760263 4.172762 5.125795 35 H 4.573127 3.844168 4.086319 5.594146 4.999558 36 H 3.385461 2.992914 5.344236 4.165920 3.840262 37 H 4.555324 4.623510 4.298512 5.515393 5.570462 38 H 4.028242 2.921367 4.919090 5.086810 4.241243 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153235 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673529 4.796426 7.078582 4.364081 5.360502 43 H 7.572297 8.335507 2.219037 8.912428 9.585644 44 H 5.780115 4.911277 7.940753 6.351336 5.550893 45 H 9.253186 9.552983 2.745353 10.620591 10.891499 46 H 7.335049 6.607436 2.664310 8.594661 7.969993 47 H 11.252826 11.181906 4.657736 12.619991 12.558919 48 H 9.759425 8.818162 4.628111 10.992011 10.148719 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063312 8.846821 0.000000 24 C 7.786026 2.540563 9.801305 0.000000 25 C 2.087619 7.659418 5.630174 7.912497 0.000000 26 C 8.847624 3.033576 11.104910 1.402816 9.047182 27 C 7.918468 3.774906 9.755228 1.402566 7.686510 28 C 9.873894 4.416549 12.207279 2.425100 9.858130 29 C 9.047780 4.958019 10.988547 2.425083 8.621201 30 C 9.970258 5.223012 12.161128 2.803999 9.669438 31 C 11.190938 6.628980 13.430970 4.233473 10.738298 32 H 4.946819 4.215609 4.831422 5.688059 6.037824 33 H 3.207409 3.818868 6.134438 4.615536 3.868703 34 H 2.649753 4.587630 5.116978 6.016647 4.136121 35 H 6.394346 4.860312 5.746443 4.886339 6.514140 36 H 6.149230 5.780917 4.332971 6.391113 6.576131 37 H 7.005728 4.634507 5.942484 5.357868 7.589635 38 H 3.681413 5.662934 5.141185 5.599654 3.149105 39 H 4.699352 7.278291 3.375277 7.419477 4.306500 40 H 5.019331 8.504633 2.161953 9.976477 6.308734 41 H 5.786033 9.433601 2.144037 9.841826 5.563816 42 H 1.081225 6.933367 5.151052 8.176004 3.147224 43 H 7.604786 1.080540 9.817459 2.949981 8.465618 44 H 3.132855 8.480296 6.223478 8.477145 1.081300 45 H 9.022536 2.738776 11.351465 2.164044 9.449622 46 H 7.295171 4.034305 8.845754 2.145321 6.955666 47 H 10.738642 5.079314 13.199936 3.408909 10.783022 48 H 9.357023 5.899337 11.139336 3.408914 8.699889 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810711 6.135811 8.077099 7.514724 8.391471 33 H 5.711244 4.899759 6.804197 6.136617 6.993276 34 H 7.054655 6.459505 8.268212 7.765165 8.588262 35 H 6.218225 4.678488 7.157652 5.863355 7.011505 36 H 7.681729 6.358334 8.739056 7.596711 8.708121 37 H 6.509748 5.556587 7.608112 6.806765 7.743829 38 H 6.931565 5.233695 7.778663 6.306040 7.511945 39 H 8.809203 7.014405 9.693010 8.088995 9.378345 40 H 11.146725 10.229912 12.381618 11.560009 12.577646 41 H 11.223118 9.490944 12.155842 10.570247 11.864580 42 H 9.169155 8.471517 10.276755 9.657568 10.504973 43 H 2.928296 4.320991 4.264207 5.322743 5.305433 44 H 9.610203 8.100016 10.308282 8.911105 9.992345 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308646 3.266093 0.000000 34 H 9.947904 2.613180 1.780647 0.000000 35 H 8.253530 3.059570 4.236410 4.734749 0.000000 36 H 9.986889 2.501908 4.709843 4.536120 1.776806 37 H 9.053681 2.480243 4.848700 4.879251 1.774771 38 H 8.676366 4.034271 2.581470 3.457317 3.469738 39 H 10.526387 4.294652 4.527794 4.586461 3.524156 40 H 13.934622 4.494935 6.149070 4.652553 6.469008 41 H 13.009060 5.783254 6.605271 6.127334 5.557047 42 H 11.772447 4.907615 3.594989 2.551401 6.828956 43 H 6.640986 5.149686 4.662025 5.370418 5.916749 44 H 10.962742 6.969927 4.761706 5.188189 7.111024 45 H 4.582913 6.844987 5.921240 7.079233 6.683522 46 H 4.601502 5.562982 4.407042 5.949234 3.821443 47 H 2.673087 8.957343 7.696102 9.110812 8.177090 48 H 2.675442 8.042476 6.624641 8.287357 6.081234 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810021 0.000000 39 H 3.128248 4.679207 2.436522 0.000000 40 H 4.977234 6.168502 6.063165 4.950504 0.000000 41 H 4.501198 6.270267 4.793162 2.503316 4.298257 42 H 6.415365 7.181847 4.510657 5.360607 4.650396 43 H 6.817141 5.595820 6.657948 8.339776 9.342865 44 H 7.260024 8.336291 3.674931 4.696775 7.128557 45 H 7.993391 6.720360 7.462421 9.316087 11.186729 46 H 5.525608 4.944550 4.318961 5.993799 9.470391 47 H 9.725527 8.521645 8.810706 10.751658 13.286371 48 H 7.841953 7.221254 6.389101 8.062068 11.900636 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478926 7.598372 0.000000 44 H 5.837691 4.163681 9.288342 0.000000 45 H 11.662567 9.220959 2.269543 10.095501 0.000000 46 H 8.469993 7.912960 4.787386 7.344877 4.295206 47 H 13.207957 11.094201 4.716703 11.239960 2.456075 48 H 10.513080 10.057312 6.343994 8.869077 4.957936 46 47 48 46 H 0.000000 47 H 4.957703 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379774860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3042 2461. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2405 726. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000106 -0.000000873 -0.000000629 2 9 0.000000087 -0.000000823 -0.000000313 3 9 0.000000053 0.000000168 -0.000000135 4 8 -0.000000055 0.000000441 0.000000066 5 7 -0.000000054 -0.000000571 0.000000894 6 7 0.000000137 0.000000107 -0.000000465 7 7 -0.000000009 0.000000161 0.000001116 8 7 -0.000000051 -0.000000290 0.000001538 9 7 -0.000000032 0.000001061 0.000000133 10 6 0.000000057 -0.000000040 0.000000028 11 6 0.000000034 -0.000000136 -0.000000433 12 6 -0.000000031 -0.000000435 0.000000437 13 6 -0.000000011 0.000000053 -0.000000133 14 6 0.000000153 0.000000262 -0.000000927 15 6 0.000000099 -0.000000365 -0.000000452 16 6 -0.000000032 -0.000000406 -0.000000092 17 6 -0.000000025 0.000000451 0.000000077 18 6 -0.000000045 -0.000000289 -0.000000496 19 6 0.000000199 -0.000000338 -0.000000085 20 6 -0.000000051 0.000000517 0.000000035 21 6 -0.000000135 -0.000000664 0.000001059 22 6 0.000000210 -0.000000798 -0.000000480 23 6 -0.000000079 0.000000134 -0.000000311 24 6 0.000000035 0.000000035 -0.000000243 25 6 -0.000000498 -0.000000026 0.000001483 26 6 0.000000001 -0.000000259 -0.000000283 27 6 -0.000000125 0.000000475 -0.000000092 28 6 0.000000056 -0.000000010 0.000000058 29 6 -0.000000224 0.000000771 -0.000000125 30 6 -0.000000035 0.000000551 -0.000000066 31 6 0.000000098 0.000000877 -0.000000034 32 1 0.000000106 -0.000000436 -0.000000679 33 1 -0.000000032 -0.000000463 0.000000426 34 1 0.000000057 -0.000000821 0.000000200 35 1 0.000000048 0.000000619 -0.000000733 36 1 0.000000098 0.000000429 -0.000000890 37 1 0.000000135 0.000000215 -0.000001211 38 1 -0.000000102 0.000000409 0.000000522 39 1 -0.000000059 0.000000780 0.000000141 40 1 0.000000059 -0.000000667 -0.000000335 41 1 -0.000000098 0.000000879 0.000000057 42 1 -0.000000047 -0.000001026 0.000000967 43 1 0.000000150 -0.000001049 -0.000000563 44 1 -0.000000221 0.000000251 0.000001769 45 1 0.000000102 -0.000000558 -0.000000519 46 1 -0.000000032 0.000000636 -0.000000070 47 1 0.000000086 -0.000000085 -0.000000283 48 1 -0.000000082 0.000001146 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001769 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000046 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= 1.73D-11 DEPred=-9.10D-12 R=-1.90D+00 Trust test=-1.90D+00 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.27530213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 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0.00000 -0.00892 D85 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13419 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D87 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D89 -3.03678 -0.00000 0.00000 -0.00003 -0.00003 -3.03681 D90 0.10564 -0.00000 0.00000 -0.00003 -0.00003 0.10560 D91 0.11069 -0.00000 0.00000 -0.00003 -0.00003 0.11066 D92 -3.03008 -0.00000 0.00000 -0.00003 -0.00003 -3.03011 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D96 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D98 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D100 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00000 -0.00000 0.01444 D103 0.00506 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12797 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13658 D106 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13934 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13071 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13657 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.816822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735730 2.573453 2 9 0 -3.567713 -1.080804 1.756220 3 9 0 -7.015169 -1.102642 -1.407328 4 8 0 -0.869543 0.254837 -1.276632 5 7 0 -2.101408 2.039938 0.701062 6 7 0 1.542115 -1.029970 0.243573 7 7 0 -1.792103 2.733224 -0.416283 8 7 0 -3.458176 3.759793 0.705554 9 7 0 8.625535 0.996977 -1.659491 10 6 0 -1.554068 -0.222830 -0.148144 11 6 0 -0.890936 -1.577612 0.259568 12 6 0 -1.412760 0.801636 1.002531 13 6 0 -3.035296 -0.462272 -0.472184 14 6 0 -0.803688 -2.531194 -0.935106 15 6 0 0.471255 -1.400496 0.875057 16 6 0 -3.968250 -0.876542 0.479096 17 6 0 -3.517117 -0.278007 -1.770391 18 6 0 2.642939 -0.980772 1.068925 19 6 0 -5.306172 -1.098196 0.197460 20 6 0 -4.851315 -0.488152 -2.104646 21 6 0 -3.097125 2.664156 1.352012 22 6 0 2.394490 -1.330967 2.373634 23 6 0 -5.726278 -0.895020 -1.109083 24 6 0 3.935801 -0.567073 0.504064 25 6 0 -2.635843 3.752551 -0.368676 26 6 0 5.120696 -0.612663 1.253624 27 6 0 3.993201 -0.111814 -0.821317 28 6 0 6.326423 -0.211279 0.702675 29 6 0 5.194625 0.291245 -1.382647 30 6 0 6.371499 0.245306 -0.622804 31 6 0 7.614124 0.659715 -1.195121 32 1 0 -1.539170 -2.019396 1.023177 33 1 0 -0.350879 1.020542 1.141929 34 1 0 -1.825740 0.413252 1.933565 35 1 0 -0.142109 -2.116926 -1.697058 36 1 0 -1.792074 -2.691353 -1.373501 37 1 0 -0.407297 -3.498350 -0.614858 38 1 0 -1.043316 1.214373 -1.337376 39 1 0 -2.808363 0.031749 -2.530126 40 1 0 -5.993344 -1.417628 0.971685 41 1 0 -5.213286 -0.341952 -3.116032 42 1 0 -3.514923 2.294113 2.278057 43 1 0 3.077211 -1.367830 3.210354 44 1 0 -2.648504 4.514074 -1.136226 45 1 0 5.107992 -0.972461 2.277399 46 1 0 3.076952 -0.079068 -1.400306 47 1 0 7.237917 -0.251390 1.289583 48 1 0 5.229523 0.643727 -2.408142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741261 4.679046 0.000000 4 O 4.623874 4.273436 6.295122 0.000000 5 N 5.083531 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329261 8.715381 3.126955 4.786323 7 N 5.943737 4.734910 6.555644 2.780957 1.350842 8 N 7.164154 4.954520 6.384336 4.786941 2.190603 9 N 9.356669 12.831973 15.783017 9.531729 11.033008 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836042 3.106754 6.364776 2.391284 3.840160 12 C 3.680467 2.958961 6.389107 2.405964 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121493 6.391108 2.807659 5.025572 15 C 1.752094 4.146313 7.832276 3.027810 4.299471 16 C 5.225327 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745427 3.672218 18 C 2.539673 6.249366 9.971245 4.400670 5.636385 19 C 6.528649 2.335011 2.344363 4.866963 4.513537 20 C 7.397160 4.111588 2.355019 4.134265 4.671748 21 C 5.965243 3.795993 6.095392 4.204368 1.343442 22 C 1.713746 5.999304 10.143446 5.147148 5.862900 23 C 7.489788 3.592197 1.339141 4.993808 5.003028 24 C 3.981609 7.624600 11.129421 5.190158 6.578997 25 C 7.083939 5.361425 6.620438 4.022214 2.088780 26 C 4.709848 8.715515 12.433824 6.560313 7.713650 27 C 4.973598 8.046742 11.068395 4.897757 6.640176 28 C 6.084225 9.987991 13.536792 7.477757 8.723320 29 C 6.292201 9.408165 12.289126 6.065204 7.786647 30 C 6.770534 10.305641 13.477215 7.270506 8.761476 31 C 8.196130 11.695011 14.736592 8.493714 9.994602 32 H 2.772038 2.352295 6.060888 3.302977 4.110726 33 H 3.292274 3.891147 7.444420 2.589354 2.073134 34 H 3.408384 2.301765 6.355287 3.353323 2.059409 35 H 4.377547 4.973273 6.953536 2.516182 5.183565 36 H 4.786382 3.942323 5.459475 3.088767 5.175385 37 H 3.819862 4.631929 7.073288 3.839013 5.939216 38 H 5.213675 4.605513 6.405973 0.977034 2.440562 39 H 6.462997 4.493011 4.499416 2.319491 3.869520 40 H 6.929774 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754750 5.470594 42 H 5.868731 3.415430 6.113243 4.877756 2.132966 43 H 2.449010 6.808223 11.101777 6.192169 6.687864 44 H 8.019494 6.365049 7.119604 4.617957 3.129902 45 H 4.442810 8.692020 12.671433 7.061751 7.970874 46 H 4.898035 7.424197 10.143898 3.962525 5.976733 47 H 6.786613 10.847456 14.530947 8.518957 9.634289 48 H 7.114956 9.884699 12.409026 6.215316 8.084497 6 7 8 9 10 6 N 0.000000 7 N 5.070902 0.000000 8 N 6.939608 2.255696 0.000000 9 N 7.609534 10.634251 12.619139 0.000000 10 C 3.223549 2.977720 4.496189 10.363224 0.000000 11 C 2.493974 4.455579 5.939488 10.043630 1.562500 12 C 3.558383 2.426513 3.608686 10.387102 1.547111 13 C 4.667685 3.429264 4.403603 11.811608 1.535048 14 C 3.024194 5.381472 7.022435 10.093709 2.551651 15 C 1.297229 4.886511 6.488277 8.869278 2.556515 16 C 5.517530 4.309030 4.669803 12.910734 2.578575 17 C 5.497029 3.725157 4.736835 12.209909 2.547212 18 C 1.376750 5.972370 7.734895 6.866382 4.435155 19 C 6.848782 5.234993 5.222385 14.210224 3.868332 20 C 6.832543 4.752538 5.280444 13.565738 3.843193 21 C 6.033055 2.198800 1.322379 12.217585 3.600859 22 C 2.313936 6.467523 7.934232 7.778903 4.814400 23 C 7.394418 5.396468 5.486755 14.486446 4.333887 24 C 2.451910 6.674420 8.569321 5.396372 5.539182 25 C 6.379866 1.324081 1.352869 11.665249 4.125836 26 C 3.741736 7.859410 9.644470 4.833329 6.831500 27 C 2.825744 6.459724 8.534852 4.836369 5.589068 28 C 4.875514 8.708193 10.559726 3.510786 7.926296 29 C 4.210823 7.464013 9.553135 3.513665 6.879908 30 C 5.069505 8.536789 10.523244 2.592375 7.953556 31 C 6.464841 9.663494 11.654136 1.162900 9.269886 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931734 2.727349 4.165239 9.403431 2.158223 34 H 4.035023 3.302301 3.920739 11.067065 2.193609 35 H 2.790006 5.280797 7.162727 9.304267 2.824953 36 H 4.061027 5.508385 6.979659 11.054960 2.766180 37 H 3.260369 6.386676 7.983231 10.143533 3.501704 38 H 3.771064 1.927694 4.060083 9.676657 1.934087 39 H 5.267571 3.577581 4.978975 11.507549 2.704053 40 H 7.580473 6.066833 5.770926 15.048755 4.731674 41 H 7.575999 5.333840 5.874457 13.979528 4.713006 42 H 6.384535 3.228064 2.150396 12.828779 4.008292 43 H 3.357448 7.326756 8.676279 7.751877 5.834319 44 H 7.085306 2.103133 2.148642 11.821495 4.961084 45 H 4.105513 8.282472 9.911819 5.634793 7.129393 46 H 2.441778 5.708325 7.866346 5.657899 4.799471 47 H 5.843157 9.662254 11.438404 3.490120 8.908808 48 H 4.840437 7.591886 9.740692 3.495448 7.202473 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078119 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163788 3.101741 1.395334 3.840872 4.487819 17 C 3.564622 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430585 5.906455 4.277754 2.220352 19 C 4.441622 4.406377 2.451469 4.858864 5.824877 20 C 4.739307 4.810589 2.442033 4.682428 6.167719 21 C 4.904416 2.535390 3.620230 6.122290 5.429753 22 C 3.914605 4.574175 6.191599 4.755696 2.439139 23 C 5.071456 5.093524 2.798980 5.190301 6.527000 24 C 4.937444 5.543369 7.039903 5.328389 3.582639 25 C 5.643583 3.476210 4.234974 6.569862 6.144495 26 C 6.169197 6.689495 8.337940 6.600729 4.730887 27 C 5.212646 5.777996 7.045885 5.373685 4.116126 28 C 7.358905 7.810946 9.438490 7.674817 5.977202 29 C 6.574462 7.043232 8.314346 6.644262 5.501767 30 C 7.539533 7.971568 9.434572 7.699986 6.305959 31 C 8.913910 9.291633 10.732737 9.006057 7.716909 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139316 2.570709 34 H 2.763994 1.090055 2.831465 4.235992 3.112283 35 H 2.163328 4.173768 3.550877 1.090814 2.739574 36 H 2.172414 4.241507 2.706802 1.093046 3.441654 37 H 2.165124 4.702848 4.018023 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623740 4.939888 40 H 5.154345 5.089974 3.427464 5.639895 6.465344 41 H 5.621765 5.719646 3.427543 5.384587 7.025903 42 H 5.094100 2.876376 3.923203 6.399906 5.613213 43 H 4.949478 5.453522 7.193321 5.796518 3.499383 44 H 6.491989 4.459096 5.035333 7.285575 6.982857 45 H 6.358065 6.876985 8.610090 6.906359 4.863035 46 H 4.554663 5.167860 6.194178 4.613968 3.703121 47 H 8.300484 8.719259 10.425315 8.649517 6.876044 48 H 7.036408 7.468437 8.560281 6.974926 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749319 4.310698 6.805437 4.513111 4.996270 22 C 6.654340 7.295805 1.373546 8.005630 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797608 1.470274 9.262298 9.166515 25 C 4.891066 4.357390 7.234403 5.566050 5.089741 26 C 9.125704 9.157973 2.511752 10.491463 10.523045 27 C 8.103123 7.571872 2.480184 9.406870 8.945056 28 C 10.318569 10.149670 3.780783 11.677292 11.528207 29 C 9.422744 8.738927 3.760231 10.709530 10.101963 30 C 10.458639 9.968728 4.274035 11.783286 11.343957 31 C 11.803156 11.185472 5.703489 13.113489 12.551175 32 H 2.739082 3.840408 4.309393 3.964936 4.806068 33 H 4.138074 4.493651 3.601879 5.471380 5.750681 34 H 2.892992 4.130119 4.760252 4.172762 5.125796 35 H 4.573134 3.844174 4.086318 5.594154 4.999565 36 H 3.385468 2.992914 5.344237 4.165927 3.840263 37 H 4.555326 4.623510 4.298518 5.515395 5.570463 38 H 4.028242 2.921368 4.919087 5.086810 4.241244 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841985 2.166063 8.924249 3.399966 1.084112 42 H 3.673530 4.796430 7.078569 4.364082 5.360506 43 H 7.572295 8.335508 2.219037 8.912426 9.585644 44 H 5.780116 4.911283 7.940743 6.351338 5.550899 45 H 9.253176 9.552978 2.745354 10.620583 10.891496 46 H 7.335052 6.607442 2.664309 8.594664 7.969998 47 H 11.252817 11.181900 4.657737 12.619983 12.558916 48 H 9.759426 8.818165 4.628111 10.992012 10.148722 21 22 23 24 25 21 C 0.000000 22 C 6.867500 0.000000 23 C 5.063316 8.846821 0.000000 24 C 7.786007 2.540563 9.801304 0.000000 25 C 2.087619 7.659417 5.630178 7.912480 0.000000 26 C 8.847587 3.033575 11.104906 1.402817 9.047146 27 C 7.918465 3.774907 9.755229 1.402566 7.686510 28 C 9.873856 4.416549 12.207275 2.425100 9.858091 29 C 9.047772 4.958021 10.988548 2.425083 8.621196 30 C 9.970234 5.223013 12.161126 2.804000 9.669413 31 C 11.190912 6.628982 13.430969 4.233474 10.738271 32 H 4.946819 4.215608 4.831420 5.688060 6.037824 33 H 3.207409 3.818867 6.134439 4.615519 3.868703 34 H 2.649754 4.587625 5.116979 6.016632 4.136122 35 H 6.394348 4.860308 5.746451 4.886341 6.514143 36 H 6.149232 5.780916 4.332976 6.391116 6.576132 37 H 7.005728 4.634505 5.942486 5.357879 7.589636 38 H 3.681414 5.662937 5.141185 5.599648 3.149106 39 H 4.699356 7.278292 3.375277 7.419477 4.306506 40 H 5.019333 8.504631 2.161953 9.976474 6.308735 41 H 5.786039 9.433602 2.144037 9.841827 5.563823 42 H 1.081225 6.933362 5.151056 8.175984 3.147224 43 H 7.604786 1.080540 9.817458 2.949982 8.465621 44 H 3.132855 8.480296 6.223482 8.477127 1.081300 45 H 9.022487 2.738773 11.351460 2.164044 9.449573 46 H 7.295187 4.034307 8.845758 2.145320 6.955687 47 H 10.738593 5.079314 13.199931 3.408909 10.782973 48 H 9.357027 5.899339 11.139339 3.408915 8.699896 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810714 6.135810 8.077102 7.514722 8.391472 33 H 5.711214 4.899755 6.804167 6.136609 6.993256 34 H 7.054629 6.459501 8.268186 7.765158 8.588245 35 H 6.218235 4.678481 7.157662 5.863350 7.011508 36 H 7.681740 6.358328 8.739066 7.596706 8.708124 37 H 6.509771 5.556585 7.608135 6.806766 7.743842 38 H 6.931550 5.233698 7.778647 6.306039 7.511936 39 H 8.809200 7.014407 9.693007 8.088996 9.378344 40 H 11.146719 10.229912 12.381612 11.560008 12.577642 41 H 11.223117 9.490948 12.155842 10.570250 11.864581 42 H 9.169118 8.471513 10.276717 9.657560 10.504948 43 H 2.928293 4.320994 4.264206 5.322747 5.305435 44 H 9.610166 8.100016 10.308242 8.911100 9.992319 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084349 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308626 3.266092 0.000000 34 H 9.947887 2.613179 1.780647 0.000000 35 H 8.253534 3.059570 4.236406 4.734748 0.000000 36 H 9.986893 2.501909 4.709840 4.536120 1.776806 37 H 9.053695 2.480242 4.848697 4.879248 1.774771 38 H 8.676356 4.034271 2.581471 3.457317 3.469740 39 H 10.526386 4.294648 4.527795 4.586462 3.524161 40 H 13.934619 4.494935 6.149071 4.652554 6.469015 41 H 13.009061 5.783251 6.605273 6.127335 5.557054 42 H 11.772421 4.907615 3.594989 2.551402 6.828958 43 H 6.640989 5.149685 4.662027 5.370416 5.916744 44 H 10.962714 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844992 5.921201 7.079200 6.683537 46 H 4.601503 5.562978 4.407054 5.949241 3.821424 47 H 2.673087 8.957347 7.696066 9.110781 8.177104 48 H 2.675443 8.042474 6.624642 8.287357 6.081224 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977013 4.810021 0.000000 39 H 3.128243 4.679205 2.436522 0.000000 40 H 4.977242 6.168504 6.063165 4.950504 0.000000 41 H 4.501199 6.270267 4.793163 2.503317 4.298256 42 H 6.415368 7.181846 4.510658 5.360610 4.650398 43 H 6.817138 5.595815 6.657955 8.339778 9.342863 44 H 7.260024 8.336292 3.674932 4.696781 7.128558 45 H 7.993408 6.720392 7.462401 9.316083 11.186721 46 H 5.525592 4.944533 4.318976 5.993805 9.470394 47 H 9.725542 8.521674 8.810686 10.751654 13.286363 48 H 7.841943 7.221247 6.389107 8.062072 11.900638 41 42 43 44 45 41 H 0.000000 42 H 6.239349 0.000000 43 H 10.478928 7.598370 0.000000 44 H 5.837699 4.163681 9.288346 0.000000 45 H 11.662565 9.220909 2.269536 10.095452 0.000000 46 H 8.469998 7.912974 4.787390 7.344899 4.295206 47 H 13.207955 11.094153 4.716702 11.239907 2.456075 48 H 10.513084 10.057314 6.343998 8.869085 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381707038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2777 2004. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000208 -0.000000934 -0.000000639 2 9 0.000000121 -0.000000834 -0.000000212 3 9 -0.000000035 0.000000155 -0.000000194 4 8 -0.000000064 0.000000406 0.000000195 5 7 -0.000000166 -0.000000174 0.000000809 6 7 0.000000060 -0.000000094 -0.000000384 7 7 -0.000000240 -0.000000028 0.000001065 8 7 -0.000000300 -0.000000553 0.000001532 9 7 -0.000000162 0.000001020 0.000000174 10 6 -0.000000057 -0.000000018 0.000000010 11 6 0.000000114 -0.000000170 -0.000000612 12 6 -0.000000020 -0.000000425 0.000000318 13 6 0.000000011 -0.000000012 -0.000000008 14 6 0.000000042 0.000000326 -0.000000836 15 6 0.000000020 -0.000000262 -0.000000444 16 6 0.000000113 -0.000000359 -0.000000267 17 6 -0.000000021 0.000000488 0.000000047 18 6 0.000000171 -0.000000263 -0.000000289 19 6 -0.000000040 -0.000000346 -0.000000302 20 6 -0.000000044 0.000000533 -0.000000037 21 6 -0.000000031 -0.000000696 0.000001161 22 6 0.000000064 -0.000000716 -0.000000548 23 6 0.000000089 0.000000106 0.000000014 24 6 0.000000041 -0.000000008 -0.000000328 25 6 0.000000054 -0.000000012 0.000001496 26 6 0.000000114 -0.000000166 -0.000000381 27 6 0.000000070 0.000000517 -0.000000132 28 6 0.000000008 0.000000101 -0.000000448 29 6 0.000000085 0.000000772 0.000000098 30 6 -0.000000063 0.000000532 -0.000000048 31 6 -0.000000203 0.000000775 0.000000135 32 1 0.000000141 -0.000000479 -0.000000655 33 1 -0.000000022 -0.000000426 0.000000420 34 1 0.000000012 -0.000000804 0.000000268 35 1 0.000000060 0.000000614 -0.000000747 36 1 0.000000088 0.000000403 -0.000000912 37 1 0.000000167 0.000000191 -0.000001257 38 1 -0.000000091 0.000000462 0.000000517 39 1 -0.000000097 0.000000787 0.000000117 40 1 0.000000122 -0.000000660 -0.000000304 41 1 -0.000000065 0.000000884 0.000000054 42 1 -0.000000064 -0.000001003 0.000000983 43 1 0.000000151 -0.000001024 -0.000000570 44 1 -0.000000297 0.000000315 0.000001764 45 1 0.000000118 -0.000000622 -0.000000438 46 1 -0.000000055 0.000000694 -0.000000094 47 1 0.000000017 -0.000000140 -0.000000257 48 1 -0.000000123 0.000001144 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001764 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000043 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= 2.27D-12 DEPred=-6.82D-12 R=-3.34D-01 Trust test=-3.34D-01 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.27324900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 -0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25230 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12353 D3 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13224 D5 -2.78680 -0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99325 0.00000 0.00000 0.00000 0.00000 -0.99324 D11 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D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.616402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735705 2.573463 2 9 0 -3.567713 -1.080805 1.756220 3 9 0 -7.015164 -1.102657 -1.407334 4 8 0 -0.869542 0.254841 -1.276628 5 7 0 -2.101419 2.039942 0.701059 6 7 0 1.542118 -1.029967 0.243577 7 7 0 -1.792114 2.733226 -0.416287 8 7 0 -3.458195 3.759790 0.705542 9 7 0 8.625541 0.996958 -1.659497 10 6 0 -1.554068 -0.222826 -0.148141 11 6 0 -0.890933 -1.577605 0.259574 12 6 0 -1.412767 0.801644 1.002533 13 6 0 -3.035295 -0.462273 -0.472183 14 6 0 -0.803683 -2.531190 -0.935098 15 6 0 0.471257 -1.400485 0.875063 16 6 0 -3.968249 -0.876546 0.479095 17 6 0 -3.517114 -0.278010 -1.770391 18 6 0 2.642942 -0.980765 1.068928 19 6 0 -5.306170 -1.098205 0.197457 20 6 0 -4.851311 -0.488159 -2.104648 21 6 0 -3.097141 2.664157 1.352004 22 6 0 2.394492 -1.330947 2.373640 23 6 0 -5.726274 -0.895031 -1.109086 24 6 0 3.935805 -0.567074 0.504065 25 6 0 -2.635858 3.752550 -0.368685 26 6 0 5.120707 -0.612703 1.253611 27 6 0 3.993200 -0.111781 -0.821306 28 6 0 6.326435 -0.211325 0.702659 29 6 0 5.194624 0.291274 -1.382636 30 6 0 6.371504 0.245295 -0.622807 31 6 0 7.614130 0.659700 -1.195125 32 1 0 -1.539166 -2.019390 1.023184 33 1 0 -0.350887 1.020553 1.141933 34 1 0 -1.825749 0.413260 1.933567 35 1 0 -0.142108 -2.116919 -1.697052 36 1 0 -1.792070 -2.691353 -1.373491 37 1 0 -0.407288 -3.498343 -0.614849 38 1 0 -1.043318 1.214377 -1.337373 39 1 0 -2.808360 0.031748 -2.530125 40 1 0 -5.993342 -1.417639 0.971682 41 1 0 -5.213281 -0.341961 -3.116035 42 1 0 -3.514940 2.294114 2.278049 43 1 0 3.077212 -1.367800 3.210362 44 1 0 -2.648521 4.514071 -1.136236 45 1 0 5.108008 -0.972534 2.277375 46 1 0 3.076945 -0.079004 -1.400285 47 1 0 7.237934 -0.251468 1.289557 48 1 0 5.229518 0.643783 -2.408122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623869 4.273435 6.295122 0.000000 5 N 5.083527 3.605891 6.202108 2.935192 0.000000 6 N 2.562773 5.329264 8.715382 3.126957 4.786334 7 N 5.943732 4.734911 6.555642 2.780956 1.350842 8 N 7.164150 4.954521 6.384330 4.786939 2.190602 9 N 9.356668 12.831979 15.783018 9.531733 11.033029 10 C 3.868394 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364776 2.391283 3.840161 12 C 3.680463 2.958961 6.389106 2.405963 1.448624 13 C 5.015973 2.373148 4.138111 2.419064 2.917139 14 C 3.915310 4.121489 6.391104 2.807659 5.025572 15 C 1.752095 4.146313 7.832276 3.027808 4.299474 16 C 5.225327 1.353957 3.590743 3.736922 3.469903 17 C 6.255216 3.617185 3.612230 2.745428 3.672215 18 C 2.539673 6.249369 9.971246 4.400670 5.636396 19 C 6.528649 2.335011 2.344363 4.866963 4.513536 20 C 7.397160 4.111588 2.355019 4.134266 4.671744 21 C 5.965240 3.795994 6.095388 4.204367 1.343442 22 C 1.713746 5.999306 10.143447 5.147145 5.862904 23 C 7.489788 3.592197 1.339141 4.993808 5.003025 24 C 3.981608 7.624605 11.129422 5.190161 6.579013 25 C 7.083934 5.361427 6.620434 4.022213 2.088780 26 C 4.709848 8.715525 12.433827 6.560322 7.713686 27 C 4.973598 8.046741 11.068394 4.897753 6.640172 28 C 6.084225 9.988001 13.536796 7.477765 8.723356 29 C 6.292201 9.408165 12.289125 6.065202 7.786647 30 C 6.770533 10.305646 13.477216 7.270510 8.761496 31 C 8.196128 11.695017 14.736594 8.493718 9.994623 32 H 2.772039 2.352293 6.060889 3.302977 4.110726 33 H 3.292268 3.891147 7.444419 2.589354 2.073134 34 H 3.408382 2.301765 6.355286 3.353323 2.059409 35 H 4.377552 4.973268 6.953530 2.516181 5.183564 36 H 4.786385 3.942317 5.459470 3.088770 5.175385 37 H 3.819868 4.631927 7.073286 3.839013 5.939217 38 H 5.213669 4.605513 6.405973 0.977035 2.440562 39 H 6.462997 4.493011 4.499415 2.319492 3.869517 40 H 6.929774 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754751 5.470590 42 H 5.868729 3.415432 6.113238 4.877755 2.132966 43 H 2.449010 6.808224 11.101778 6.192165 6.687864 44 H 8.019489 6.365050 7.119600 4.617956 3.129902 45 H 4.442810 8.692034 12.671437 7.061762 7.970923 46 H 4.898034 7.424191 10.143894 3.962512 5.976708 47 H 6.786612 10.847469 14.530952 8.518968 9.634335 48 H 7.114955 9.884696 12.409024 6.215310 8.084485 6 7 8 9 10 6 N 0.000000 7 N 5.070912 0.000000 8 N 6.939620 2.255696 0.000000 9 N 7.609533 10.634272 12.619166 0.000000 10 C 3.223553 2.977719 4.496188 10.363230 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558393 2.426513 3.608685 10.387117 1.547111 13 C 4.667687 3.429262 4.403600 11.811612 1.535048 14 C 3.024190 5.381471 7.022433 10.093704 2.551651 15 C 1.297229 4.886512 6.488280 8.869277 2.556516 16 C 5.517532 4.309029 4.669802 12.910738 2.578574 17 C 5.497030 3.725153 4.736829 12.209911 2.547212 18 C 1.376750 5.972379 7.734907 6.866381 4.435158 19 C 6.848784 5.234992 5.222382 14.210228 3.868332 20 C 6.832544 4.752534 5.280437 13.565740 3.843193 21 C 6.033066 2.198800 1.322379 12.217609 3.600858 22 C 2.313936 6.467524 7.934236 7.778902 4.814400 23 C 7.394419 5.396465 5.486749 14.486448 4.333887 24 C 2.451910 6.674435 8.569340 5.396371 5.539187 25 C 6.379876 1.324081 1.352869 11.665273 4.125836 26 C 3.741734 7.859446 9.644514 4.833329 6.831511 27 C 2.825746 6.459718 8.534847 4.836368 5.589067 28 C 4.875513 8.708229 10.559771 3.510786 7.926306 29 C 4.210825 7.464012 9.553135 3.513664 6.879908 30 C 5.069505 8.536809 10.523268 2.592375 7.953562 31 C 6.464841 9.663515 11.654162 1.162900 9.269892 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931748 2.727349 4.165239 9.403449 2.158223 34 H 4.035034 3.302301 3.920739 11.067081 2.193609 35 H 2.790004 5.280795 7.162724 9.304263 2.824951 36 H 4.061024 5.508384 6.979656 11.054956 2.766180 37 H 3.260361 6.386675 7.983230 10.143521 3.501704 38 H 3.771069 1.927692 4.060082 9.676667 1.934087 39 H 5.267573 3.577576 4.978968 11.507551 2.704054 40 H 7.580474 6.066833 5.770924 15.048758 4.731673 41 H 7.575999 5.333835 5.874448 13.979528 4.713006 42 H 6.384547 3.228064 2.150396 12.828803 4.008292 43 H 3.357448 7.326754 8.676281 7.751875 5.834318 44 H 7.085316 2.103133 2.148642 11.821522 4.961084 45 H 4.105509 8.282521 9.911881 5.634794 7.129407 46 H 2.441783 5.708294 7.866315 5.657898 4.799462 47 H 5.843154 9.662301 11.438464 3.490121 8.908822 48 H 4.840440 7.591869 9.740675 3.495447 7.202469 11 12 13 14 15 11 C 0.000000 12 C 2.546591 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078116 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840868 4.487819 17 C 3.564623 3.644590 1.396942 3.624534 4.915841 18 C 3.674173 4.430594 5.906457 4.277752 2.220352 19 C 4.441621 4.406377 2.451469 4.858860 5.824877 20 C 4.739307 4.810587 2.442033 4.682426 6.167719 21 C 4.904417 2.535390 3.620228 6.122288 5.429756 22 C 3.914605 4.574178 6.191599 4.755697 2.439139 23 C 5.071455 5.093523 2.798980 5.190297 6.527000 24 C 4.937444 5.543382 7.039907 5.328385 3.582639 25 C 5.643583 3.476210 4.234972 6.569860 6.144497 26 C 6.169195 6.689522 8.337948 6.600715 4.730886 27 C 5.212648 5.777994 7.045883 5.373692 4.116127 28 C 7.358903 7.810972 9.438497 7.674804 5.977201 29 C 6.574464 7.043233 8.314345 6.644267 5.501768 30 C 7.539533 7.971583 9.434576 7.699981 6.305959 31 C 8.913910 9.291648 10.732741 9.006052 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108740 33 H 2.796540 1.093134 3.465572 4.139319 2.570713 34 H 2.763996 1.090055 2.831465 4.235993 3.112288 35 H 2.163328 4.173769 3.550872 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441655 37 H 2.165124 4.702850 4.018022 1.093194 2.718950 38 H 3.220035 2.404579 2.743662 3.774721 3.745172 39 H 3.748196 3.875577 2.128540 3.623740 4.939888 40 H 5.154344 5.089973 3.427464 5.639890 6.465344 41 H 5.621765 5.719645 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923201 6.399905 5.613217 43 H 4.949479 5.453522 7.193321 5.796521 3.499384 44 H 6.491989 4.459096 5.035331 7.285574 6.982859 45 H 6.358060 6.877022 8.610100 6.906336 4.863032 46 H 4.554668 5.167842 6.194171 4.613988 3.703124 47 H 8.300481 8.719293 10.425325 8.649498 6.876042 48 H 7.036412 7.468429 8.560278 6.974938 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819230 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749318 4.310694 6.805449 4.513109 4.996265 22 C 6.654342 7.295805 1.373546 8.005632 8.559616 23 C 2.369242 2.387137 8.648403 1.387380 1.386452 24 C 7.910150 7.797610 1.470274 9.262301 9.166516 25 C 4.891066 4.357385 7.234413 5.566049 5.089736 26 C 9.125712 9.157978 2.511752 10.491470 10.523049 27 C 8.103121 7.571870 2.480184 9.406869 8.945055 28 C 10.318577 10.149675 3.780782 11.677298 11.528210 29 C 9.422744 8.738926 3.760231 10.709530 10.101962 30 C 10.458643 9.968730 4.274034 11.783289 11.343959 31 C 11.803160 11.185474 5.703488 13.113492 12.551177 32 H 2.739082 3.840410 4.309393 3.964937 4.806070 33 H 4.138073 4.493650 3.601891 5.471380 5.750680 34 H 2.892991 4.130118 4.760263 4.172761 5.125794 35 H 4.573128 3.844169 4.086318 5.594147 4.999559 36 H 3.385462 2.992914 5.344235 4.165921 3.840262 37 H 4.555324 4.623510 4.298512 5.515392 5.570462 38 H 4.028243 2.921368 4.919090 5.086811 4.241244 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153235 3.866448 8.647873 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673529 4.796425 7.078582 4.364080 5.360501 43 H 7.572296 8.335507 2.219036 8.912428 9.585644 44 H 5.780116 4.911278 7.940753 6.351337 5.550893 45 H 9.253187 9.552984 2.745353 10.620591 10.891501 46 H 7.335046 6.607435 2.664310 8.594659 7.969993 47 H 11.252827 11.181908 4.657736 12.619992 12.558921 48 H 9.759423 8.818162 4.628111 10.992010 10.148719 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063312 8.846821 0.000000 24 C 7.786025 2.540563 9.801305 0.000000 25 C 2.087619 7.659420 5.630175 7.912496 0.000000 26 C 8.847628 3.033577 11.104911 1.402816 9.047186 27 C 7.918462 3.774905 9.755227 1.402566 7.686503 28 C 9.873896 4.416549 12.207280 2.425100 9.858133 29 C 9.047773 4.958019 10.988547 2.425083 8.621194 30 C 9.970256 5.223012 12.161128 2.803999 9.669436 31 C 11.190936 6.628980 13.430971 4.233473 10.738295 32 H 4.946819 4.215609 4.831421 5.688059 6.037824 33 H 3.207409 3.818870 6.134438 4.615536 3.868703 34 H 2.649753 4.587631 5.116977 6.016646 4.136121 35 H 6.394346 4.860311 5.746445 4.886339 6.514140 36 H 6.149229 5.780917 4.332972 6.391113 6.576131 37 H 7.005728 4.634506 5.942484 5.357869 7.589635 38 H 3.681413 5.662935 5.141186 5.599654 3.149105 39 H 4.699351 7.278292 3.375277 7.419479 4.306500 40 H 5.019331 8.504632 2.161953 9.976476 6.308734 41 H 5.786032 9.433602 2.144037 9.841828 5.563817 42 H 1.081225 6.933369 5.151051 8.176003 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465620 44 H 3.132855 8.480298 6.223479 8.477144 1.081300 45 H 9.022544 2.738776 11.351466 2.164044 9.449630 46 H 7.295160 4.034305 8.845754 2.145321 6.955654 47 H 10.738647 5.079315 13.199937 3.408909 10.783028 48 H 9.357013 5.899337 11.139336 3.408914 8.699877 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810710 6.135812 8.077099 7.514724 8.391471 33 H 5.711247 4.899753 6.804199 6.136612 6.993274 34 H 7.054657 6.459501 8.268213 7.765161 8.588260 35 H 6.218223 4.678491 7.157650 5.863358 7.011505 36 H 7.681727 6.358336 8.739054 7.596713 8.708121 37 H 6.509745 5.556592 7.608110 6.806769 7.743830 38 H 6.931567 5.233692 7.778664 6.306036 7.511944 39 H 8.809205 7.014405 9.693012 8.088995 9.378346 40 H 11.146725 10.229911 12.381618 11.560008 12.577645 41 H 11.223119 9.490945 12.155844 10.570248 11.864582 42 H 9.169159 8.471511 10.276758 9.657562 10.504971 43 H 2.928296 4.320991 4.264207 5.322743 5.305433 44 H 9.610208 8.100009 10.308285 8.911098 9.992343 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308644 3.266093 0.000000 34 H 9.947902 2.613180 1.780647 0.000000 35 H 8.253531 3.059570 4.236409 4.734749 0.000000 36 H 9.986890 2.501908 4.709842 4.536120 1.776806 37 H 9.053683 2.480243 4.848699 4.879251 1.774771 38 H 8.676365 4.034271 2.581470 3.457316 3.469738 39 H 10.526388 4.294651 4.527795 4.586461 3.524158 40 H 13.934622 4.494934 6.149070 4.652552 6.469009 41 H 13.009062 5.783254 6.605271 6.127333 5.557049 42 H 11.772445 4.907615 3.594989 2.551402 6.828957 43 H 6.640986 5.149686 4.662027 5.370419 5.916748 44 H 10.962740 6.969927 4.761706 5.188189 7.111024 45 H 4.582913 6.844986 5.921247 7.079238 6.683517 46 H 4.601502 5.562983 4.407033 5.949227 3.821448 47 H 2.673087 8.957343 7.696106 9.110815 8.177087 48 H 2.675442 8.042477 6.624633 8.287351 6.081238 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128247 4.679207 2.436523 0.000000 40 H 4.977235 6.168501 6.063166 4.950504 0.000000 41 H 4.501199 6.270267 4.793163 2.503316 4.298257 42 H 6.415365 7.181847 4.510657 5.360606 4.650396 43 H 6.817140 5.595819 6.657950 8.339777 9.342864 44 H 7.260023 8.336291 3.674931 4.696775 7.128558 45 H 7.993387 6.720354 7.462425 9.316090 11.186729 46 H 5.525612 4.944559 4.318953 5.993799 9.470389 47 H 9.725525 8.521641 8.810709 10.751661 13.286371 48 H 7.841957 7.221261 6.389096 8.062069 11.900635 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478927 7.598375 0.000000 44 H 5.837692 4.163681 9.288344 0.000000 45 H 11.662568 9.220967 2.269545 10.095510 0.000000 46 H 8.469993 7.912951 4.787385 7.344864 4.295206 47 H 13.207959 11.094206 4.716704 11.239966 2.456075 48 H 10.513081 10.057303 6.343993 8.869065 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740794 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379958097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3501 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1625 725. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000035 -0.000000936 -0.000000584 2 9 0.000000077 -0.000000832 -0.000000288 3 9 0.000000079 0.000000173 -0.000000134 4 8 -0.000000037 0.000000418 0.000000120 5 7 0.000000011 -0.000000680 0.000001017 6 7 -0.000000015 -0.000000013 -0.000000303 7 7 -0.000000010 0.000000180 0.000000962 8 7 0.000000056 -0.000000432 0.000001430 9 7 0.000000002 0.000001075 0.000000116 10 6 0.000000090 -0.000000062 -0.000000036 11 6 0.000000074 -0.000000127 -0.000000385 12 6 0.000000014 -0.000000511 0.000000396 13 6 0.000000024 0.000000073 -0.000000095 14 6 0.000000176 0.000000282 -0.000000914 15 6 0.000000271 -0.000000279 -0.000000643 16 6 -0.000000030 -0.000000410 -0.000000050 17 6 -0.000000093 0.000000456 -0.000000013 18 6 -0.000000099 -0.000000244 -0.000000670 19 6 0.000000152 -0.000000342 -0.000000111 20 6 -0.000000036 0.000000517 0.000000037 21 6 -0.000000279 -0.000000426 0.000001014 22 6 0.000000240 -0.000000771 -0.000000468 23 6 -0.000000095 0.000000133 -0.000000328 24 6 0.000000071 0.000000024 -0.000000237 25 6 -0.000000599 0.000000122 0.000001638 26 6 0.000000042 -0.000000237 -0.000000314 27 6 -0.000000108 0.000000487 -0.000000122 28 6 0.000000059 0.000000043 -0.000000109 29 6 -0.000000099 0.000000759 -0.000000050 30 6 0.000000074 0.000000581 -0.000000098 31 6 -0.000000198 0.000000776 0.000000106 32 1 0.000000107 -0.000000440 -0.000000673 33 1 -0.000000008 -0.000000445 0.000000424 34 1 0.000000036 -0.000000813 0.000000229 35 1 0.000000031 0.000000604 -0.000000717 36 1 0.000000090 0.000000420 -0.000000897 37 1 0.000000132 0.000000225 -0.000001228 38 1 -0.000000127 0.000000422 0.000000513 39 1 -0.000000054 0.000000789 0.000000144 40 1 0.000000061 -0.000000668 -0.000000324 41 1 -0.000000086 0.000000877 0.000000079 42 1 -0.000000028 -0.000001057 0.000000979 43 1 0.000000191 -0.000001038 -0.000000495 44 1 -0.000000208 0.000000203 0.000001799 45 1 0.000000094 -0.000000556 -0.000000492 46 1 -0.000000017 0.000000637 -0.000000052 47 1 0.000000039 -0.000000093 -0.000000282 48 1 -0.000000102 0.000001134 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000499 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 0.000000052 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= -3.14D-11 DEPred=-8.62D-12 R= 3.64D+00 Trust test= 3.64D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.73981284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.570558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735724 2.573455 2 9 0 -3.567714 -1.080805 1.756219 3 9 0 -7.015168 -1.102643 -1.407333 4 8 0 -0.869542 0.254838 -1.276630 5 7 0 -2.101410 2.039938 0.701063 6 7 0 1.542116 -1.029971 0.243573 7 7 0 -1.792104 2.733225 -0.416281 8 7 0 -3.458180 3.759791 0.705555 9 7 0 8.625535 0.996973 -1.659494 10 6 0 -1.554068 -0.222830 -0.148143 11 6 0 -0.890935 -1.577611 0.259570 12 6 0 -1.412761 0.801637 1.002533 13 6 0 -3.035296 -0.462272 -0.472184 14 6 0 -0.803687 -2.531194 -0.935104 15 6 0 0.471256 -1.400494 0.875058 16 6 0 -3.968251 -0.876543 0.479094 17 6 0 -3.517115 -0.278007 -1.770392 18 6 0 2.642939 -0.980771 1.068925 19 6 0 -5.306172 -1.098197 0.197457 20 6 0 -4.851313 -0.488152 -2.104648 21 6 0 -3.097128 2.664155 1.352013 22 6 0 2.394491 -1.330962 2.373635 23 6 0 -5.726276 -0.895021 -1.109086 24 6 0 3.935801 -0.567074 0.504063 25 6 0 -2.635846 3.752551 -0.368674 26 6 0 5.120697 -0.612665 1.253622 27 6 0 3.993202 -0.111813 -0.821318 28 6 0 6.326425 -0.211282 0.702672 29 6 0 5.194626 0.291245 -1.382648 30 6 0 6.371499 0.245303 -0.622806 31 6 0 7.614125 0.659711 -1.195123 32 1 0 -1.539169 -2.019396 1.023179 33 1 0 -0.350881 1.020542 1.141932 34 1 0 -1.825742 0.413251 1.933567 35 1 0 -0.142109 -2.116925 -1.697057 36 1 0 -1.792074 -2.691353 -1.373498 37 1 0 -0.407296 -3.498349 -0.614856 38 1 0 -1.043316 1.214374 -1.337374 39 1 0 -2.808360 0.031750 -2.530126 40 1 0 -5.993345 -1.417630 0.971682 41 1 0 -5.213283 -0.341951 -3.116035 42 1 0 -3.514927 2.294111 2.278057 43 1 0 3.077211 -1.367822 3.210355 44 1 0 -2.648507 4.514074 -1.136223 45 1 0 5.107993 -0.972465 2.277397 46 1 0 3.076952 -0.079065 -1.400306 47 1 0 7.237918 -0.251396 1.289580 48 1 0 5.229523 0.643728 -2.408142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741263 4.679046 0.000000 4 O 4.623871 4.273436 6.295122 0.000000 5 N 5.083528 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329263 8.715381 3.126954 4.786326 7 N 5.943734 4.734910 6.555643 2.780957 1.350842 8 N 7.164151 4.954520 6.384334 4.786941 2.190603 9 N 9.356669 12.831976 15.783015 9.531728 11.033012 10 C 3.868396 2.901291 5.673028 1.403647 2.478074 11 C 2.836042 3.106754 6.364776 2.391284 3.840160 12 C 3.680464 2.958961 6.389107 2.405964 1.448624 13 C 5.015973 2.373148 4.138111 2.419064 2.917140 14 C 3.915307 4.121492 6.391107 2.807659 5.025572 15 C 1.752094 4.146315 7.832277 3.027809 4.299472 16 C 5.225328 1.353957 3.590743 3.736922 3.469903 17 C 6.255216 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249368 9.971245 4.400668 5.636386 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134265 4.671747 21 C 5.965241 3.795993 6.095391 4.204368 1.343442 22 C 1.713746 5.999306 10.143447 5.147145 5.862899 23 C 7.489789 3.592197 1.339141 4.993808 5.003027 24 C 3.981609 7.624603 11.129420 5.190157 6.579000 25 C 7.083936 5.361425 6.620437 4.022215 2.088780 26 C 4.709848 8.715518 12.433824 6.560312 7.713653 27 C 4.973598 8.046744 11.068394 4.897756 6.640178 28 C 6.084225 9.987994 13.536792 7.477756 8.723324 29 C 6.292201 9.408167 12.289125 6.065203 7.786650 30 C 6.770533 10.305644 13.477214 7.270506 8.761480 31 C 8.196129 11.695014 14.736591 8.493713 9.994606 32 H 2.772038 2.352296 6.060889 3.302977 4.110725 33 H 3.292270 3.891148 7.444420 2.589354 2.073134 34 H 3.408381 2.301765 6.355288 3.353323 2.059409 35 H 4.377549 4.973272 6.953534 2.516183 5.183565 36 H 4.786383 3.942321 5.459474 3.088768 5.175385 37 H 3.819864 4.631929 7.073288 3.839014 5.939216 38 H 5.213672 4.605513 6.405972 0.977034 2.440563 39 H 6.462996 4.493011 4.499415 2.319491 3.869519 40 H 6.929776 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754750 5.470593 42 H 5.868729 3.415429 6.113242 4.877756 2.132966 43 H 2.449010 6.808225 11.101778 6.192166 6.687861 44 H 8.019491 6.365049 7.119603 4.617957 3.129902 45 H 4.442810 8.692023 12.671433 7.061749 7.970878 46 H 4.898035 7.424199 10.143897 3.962524 5.976735 47 H 6.786612 10.847459 14.530947 8.518956 9.634293 48 H 7.114956 9.884701 12.409025 6.215316 8.084500 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939611 2.255696 0.000000 9 N 7.609534 10.634254 12.619144 0.000000 10 C 3.223549 2.977720 4.496189 10.363224 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558385 2.426513 3.608686 10.387105 1.547111 13 C 4.667685 3.429263 4.403602 11.811608 1.535048 14 C 3.024193 5.381473 7.022435 10.093708 2.551651 15 C 1.297229 4.886511 6.488277 8.869277 2.556515 16 C 5.517531 4.309030 4.669802 12.910735 2.578575 17 C 5.497028 3.725157 4.736834 12.209907 2.547212 18 C 1.376749 5.972370 7.734896 6.866382 4.435155 19 C 6.848783 5.234992 5.222384 14.210225 3.868332 20 C 6.832543 4.752537 5.280443 13.565736 3.843193 21 C 6.033058 2.198800 1.322379 12.217590 3.600859 22 C 2.313936 6.467520 7.934230 7.778902 4.814399 23 C 7.394418 5.396467 5.486753 14.486445 4.333887 24 C 2.451910 6.674422 8.569324 5.396371 5.539182 25 C 6.379868 1.324081 1.352869 11.665253 4.125837 26 C 3.741736 7.859413 9.644474 4.833329 6.831501 27 C 2.825744 6.459726 8.534855 4.836369 5.589069 28 C 4.875514 8.708197 10.559731 3.510786 7.926297 29 C 4.210824 7.464016 9.553138 3.513664 6.879908 30 C 5.069505 8.536793 10.523249 2.592375 7.953557 31 C 6.464841 9.663498 11.654141 1.162900 9.269886 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931738 2.727349 4.165239 9.403435 2.158223 34 H 4.035026 3.302301 3.920739 11.067069 2.193609 35 H 2.790005 5.280797 7.162727 9.304266 2.824953 36 H 4.061026 5.508385 6.979659 11.054959 2.766180 37 H 3.260367 6.386676 7.983231 10.143531 3.501704 38 H 3.771065 1.927694 4.060083 9.676658 1.934087 39 H 5.267570 3.577580 4.978974 11.507546 2.704053 40 H 7.580474 6.066833 5.770925 15.048756 4.731674 41 H 7.575998 5.333839 5.874455 13.979525 4.713006 42 H 6.384538 3.228064 2.150396 12.828784 4.008292 43 H 3.357448 7.326753 8.676276 7.751876 5.834318 44 H 7.085308 2.103133 2.148642 11.821499 4.961085 45 H 4.105512 8.282474 9.911824 5.634793 7.129394 46 H 2.441779 5.708326 7.866347 5.657899 4.799471 47 H 5.843156 9.662258 11.438410 3.490120 8.908809 48 H 4.840438 7.591888 9.740695 3.495448 7.202474 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078119 0.000000 15 C 1.505245 2.900888 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840871 4.487820 17 C 3.564623 3.644591 1.396942 3.624535 4.915840 18 C 3.674173 4.430586 5.906455 4.277754 2.220352 19 C 4.441623 4.406377 2.451469 4.858863 5.824878 20 C 4.739308 4.810589 2.442033 4.682428 6.167719 21 C 4.904416 2.535390 3.620229 6.122289 5.429753 22 C 3.914605 4.574174 6.191598 4.755697 2.439139 23 C 5.071456 5.093524 2.798980 5.190300 6.527000 24 C 4.937444 5.543371 7.039904 5.328389 3.582639 25 C 5.643583 3.476210 4.234974 6.569863 6.144495 26 C 6.169197 6.689497 8.337940 6.600728 4.730887 27 C 5.212646 5.777998 7.045885 5.373685 4.116126 28 C 7.358905 7.810949 9.438490 7.674816 5.977202 29 C 6.574462 7.043235 8.314346 6.644262 5.501767 30 C 7.539533 7.971571 9.434572 7.699985 6.305959 31 C 8.913910 9.291636 10.732737 9.006056 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763994 1.090055 2.831465 4.235992 3.112284 35 H 2.163328 4.173768 3.550876 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018023 1.093194 2.718950 38 H 3.220035 2.404580 2.743661 3.774721 3.745172 39 H 3.748194 3.875577 2.128540 3.623740 4.939887 40 H 5.154346 5.089975 3.427464 5.639894 6.465345 41 H 5.621765 5.719646 3.427543 5.384587 7.025903 42 H 5.094100 2.876376 3.923202 6.399906 5.613213 43 H 4.949478 5.453520 7.193320 5.796520 3.499383 44 H 6.491990 4.459096 5.035333 7.285576 6.982857 45 H 6.358064 6.876988 8.610090 6.906357 4.863034 46 H 4.554663 5.167862 6.194177 4.613969 3.703122 47 H 8.300484 8.719262 10.425316 8.649515 6.876044 48 H 7.036409 7.468440 8.560281 6.974926 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819228 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749318 4.310698 6.805438 4.513111 4.996269 22 C 6.654341 7.295804 1.373546 8.005632 8.559615 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797607 1.470274 9.262299 9.166514 25 C 4.891066 4.357389 7.234403 5.566049 5.089740 26 C 9.125705 9.157972 2.511752 10.491465 10.523044 27 C 8.103123 7.571871 2.480184 9.406870 8.945055 28 C 10.318571 10.149669 3.780783 11.677293 11.528205 29 C 9.422745 8.738926 3.760231 10.709530 10.101962 30 C 10.458640 9.968726 4.274034 11.783286 11.343955 31 C 11.803156 11.185470 5.703488 13.113489 12.551173 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601880 5.471380 5.750681 34 H 2.892992 4.130119 4.760254 4.172762 5.125796 35 H 4.573132 3.844173 4.086318 5.594152 4.999563 36 H 3.385466 2.992914 5.344237 4.165926 3.840263 37 H 4.555326 4.623510 4.298517 5.515394 5.570463 38 H 4.028242 2.921367 4.919086 5.086810 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647873 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673529 4.796429 7.078571 4.364081 5.360505 43 H 7.572296 8.335507 2.219037 8.912428 9.585644 44 H 5.780115 4.911282 7.940743 6.351337 5.550898 45 H 9.253178 9.552977 2.745354 10.620584 10.891495 46 H 7.335053 6.607440 2.664309 8.594664 7.969996 47 H 11.252818 11.181899 4.657736 12.619984 12.558915 48 H 9.759427 8.818164 4.628111 10.992012 10.148720 21 22 23 24 25 21 C 0.000000 22 C 6.867499 0.000000 23 C 5.063315 8.846821 0.000000 24 C 7.786010 2.540563 9.801303 0.000000 25 C 2.087618 7.659415 5.630177 7.912482 0.000000 26 C 8.847592 3.033575 11.104906 1.402817 9.047149 27 C 7.918468 3.774907 9.755228 1.402566 7.686512 28 C 9.873861 4.416548 12.207275 2.425100 9.858095 29 C 9.047776 4.958020 10.988547 2.425083 8.621199 30 C 9.970238 5.223013 12.161126 2.804000 9.669417 31 C 11.190917 6.628981 13.430968 4.233473 10.738276 32 H 4.946819 4.215609 4.831422 5.688060 6.037824 33 H 3.207409 3.818865 6.134439 4.615522 3.868703 34 H 2.649754 4.587625 5.116979 6.016635 4.136122 35 H 6.394348 4.860309 5.746449 4.886341 6.514144 36 H 6.149231 5.780916 4.332975 6.391116 6.576133 37 H 7.005728 4.634507 5.942486 5.357877 7.589637 38 H 3.681414 5.662935 5.141185 5.599648 3.149107 39 H 4.699355 7.278290 3.375277 7.419475 4.306506 40 H 5.019332 8.504632 2.161953 9.976476 6.308734 41 H 5.786038 9.433601 2.144036 9.841826 5.563822 42 H 1.081225 6.933362 5.151055 8.175988 3.147224 43 H 7.604784 1.080540 9.817459 2.949982 8.465618 44 H 3.132855 8.480293 6.223481 8.477129 1.081300 45 H 9.022492 2.738773 11.351461 2.164044 9.449577 46 H 7.295189 4.034307 8.845757 2.145320 6.955688 47 H 10.738599 5.079314 13.199931 3.408909 10.782977 48 H 9.357030 5.899339 11.139338 3.408915 8.699899 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810713 6.135810 8.077101 7.514723 8.391472 33 H 5.711217 4.899758 6.804171 6.136613 6.993260 34 H 7.054633 6.459504 8.268190 7.765161 8.588249 35 H 6.218234 4.678481 7.157660 5.863350 7.011507 36 H 7.681739 6.358329 8.739065 7.596706 8.708124 37 H 6.509769 5.556584 7.608132 6.806765 7.743840 38 H 6.931550 5.233698 7.778647 6.306039 7.511936 39 H 8.809198 7.014405 9.693005 8.088994 9.378342 40 H 11.146721 10.229913 12.381614 11.560009 12.577643 41 H 11.223116 9.490945 12.155840 10.570247 11.864579 42 H 9.169123 8.471517 10.276723 9.657564 10.504953 43 H 2.928293 4.320994 4.264205 5.322746 5.305434 44 H 9.610169 8.100018 10.308245 8.911102 9.992323 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084349 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308630 3.266092 0.000000 34 H 9.947890 2.613178 1.780647 0.000000 35 H 8.253533 3.059570 4.236407 4.734748 0.000000 36 H 9.986892 2.501909 4.709840 4.536120 1.776806 37 H 9.053693 2.480242 4.848697 4.879248 1.774771 38 H 8.676356 4.034271 2.581471 3.457317 3.469740 39 H 10.526384 4.294650 4.527794 4.586462 3.524160 40 H 13.934619 4.494937 6.149071 4.652554 6.469014 41 H 13.009058 5.783253 6.605272 6.127335 5.557052 42 H 11.772427 4.907614 3.594989 2.551402 6.828958 43 H 6.640988 5.149685 4.662024 5.370415 5.916745 44 H 10.962718 6.969927 4.761706 5.188189 7.111028 45 H 4.582913 6.844991 5.921205 7.079203 6.683536 46 H 4.601503 5.562979 4.407056 5.949243 3.821425 47 H 2.673087 8.957347 7.696070 9.110785 8.177102 48 H 2.675443 8.042474 6.624645 8.287359 6.081224 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679206 2.436522 0.000000 40 H 4.977240 6.168504 6.063165 4.950504 0.000000 41 H 4.501199 6.270267 4.793162 2.503317 4.298256 42 H 6.415367 7.181846 4.510658 5.360610 4.650397 43 H 6.817139 5.595818 6.657951 8.339777 9.342865 44 H 7.260025 8.336293 3.674932 4.696781 7.128557 45 H 7.993406 6.720389 7.462401 9.316082 11.186723 46 H 5.525593 4.944534 4.318975 5.993803 9.470394 47 H 9.725540 8.521671 8.810687 10.751652 13.286365 48 H 7.841944 7.221247 6.389107 8.062070 11.900638 41 42 43 44 45 41 H 0.000000 42 H 6.239348 0.000000 43 H 10.478927 7.598369 0.000000 44 H 5.837698 4.163680 9.288342 0.000000 45 H 11.662564 9.220915 2.269536 10.095455 0.000000 46 H 8.469995 7.912976 4.787389 7.344899 4.295206 47 H 13.207954 11.094159 4.716701 11.239912 2.456075 48 H 10.513081 10.057318 6.343997 8.869088 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381815052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2461 957. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000235 -0.000000893 -0.000000641 2 9 0.000000126 -0.000000822 -0.000000256 3 9 -0.000000035 0.000000153 -0.000000192 4 8 -0.000000064 0.000000401 0.000000164 5 7 -0.000000203 -0.000000141 0.000000766 6 7 0.000000187 0.000000006 -0.000000438 7 7 -0.000000196 -0.000000017 0.000001102 8 7 -0.000000307 -0.000000490 0.000001582 9 7 -0.000000162 0.000001020 0.000000175 10 6 -0.000000055 -0.000000003 0.000000030 11 6 0.000000081 -0.000000168 -0.000000643 12 6 -0.000000040 -0.000000402 0.000000340 13 6 0.000000003 -0.000000020 0.000000010 14 6 0.000000025 0.000000312 -0.000000835 15 6 -0.000000074 -0.000000328 -0.000000366 16 6 0.000000080 -0.000000378 -0.000000244 17 6 -0.000000008 0.000000483 0.000000054 18 6 0.000000188 -0.000000297 -0.000000220 19 6 -0.000000004 -0.000000335 -0.000000315 20 6 -0.000000071 0.000000528 -0.000000024 21 6 -0.000000007 -0.000000773 0.000001187 22 6 0.000000079 -0.000000737 -0.000000569 23 6 0.000000106 0.000000106 0.000000039 24 6 -0.000000019 -0.000000001 -0.000000328 25 6 0.000000048 -0.000000102 0.000001448 26 6 0.000000079 -0.000000202 -0.000000332 27 6 0.000000050 0.000000511 -0.000000108 28 6 0.000000022 0.000000075 -0.000000327 29 6 -0.000000017 0.000000773 0.000000036 30 6 -0.000000103 0.000000529 -0.000000055 31 6 -0.000000025 0.000000831 0.000000051 32 1 0.000000128 -0.000000472 -0.000000658 33 1 -0.000000030 -0.000000431 0.000000423 34 1 0.000000019 -0.000000810 0.000000260 35 1 0.000000075 0.000000628 -0.000000763 36 1 0.000000086 0.000000407 -0.000000910 37 1 0.000000170 0.000000183 -0.000001247 38 1 -0.000000087 0.000000469 0.000000522 39 1 -0.000000090 0.000000783 0.000000112 40 1 0.000000127 -0.000000657 -0.000000313 41 1 -0.000000066 0.000000887 0.000000042 42 1 -0.000000068 -0.000000999 0.000000980 43 1 0.000000114 -0.000001028 -0.000000614 44 1 -0.000000294 0.000000336 0.000001741 45 1 0.000000124 -0.000000617 -0.000000456 46 1 -0.000000060 0.000000689 -0.000000105 47 1 0.000000048 -0.000000140 -0.000000247 48 1 -0.000000115 0.000001151 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001741 RMS 0.000000496 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 0.000000044 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -6.82D-12 DEPred=-7.57D-12 R= 9.01D-01 Trust test= 9.01D-01 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.30275707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 -0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 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3.13193 D84 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00892 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13419 D87 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D89 -3.03681 0.00000 0.00000 0.00004 0.00004 -3.03677 D90 0.10561 0.00000 0.00000 0.00004 0.00004 0.10564 D91 0.11066 0.00000 0.00000 0.00004 0.00004 0.11070 D92 -3.03011 0.00000 0.00000 0.00004 0.00004 -3.03007 D93 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00266 -0.00000 0.00000 0.00000 0.00000 -0.00266 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 -0.00000 0.00000 0.00000 0.00000 -3.13571 D102 0.01444 0.00000 0.00000 0.00000 0.00000 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00506 D104 -3.12797 0.00000 0.00000 0.00001 0.00001 -3.12796 D105 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00305 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D108 3.13934 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00078 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.623825D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735706 2.573462 2 9 0 -3.567712 -1.080804 1.756221 3 9 0 -7.015165 -1.102657 -1.407332 4 8 0 -0.869542 0.254841 -1.276629 5 7 0 -2.101418 2.039942 0.701058 6 7 0 1.542118 -1.029967 0.243576 7 7 0 -1.792113 2.733226 -0.416288 8 7 0 -3.458194 3.759790 0.705541 9 7 0 8.625541 0.996960 -1.659495 10 6 0 -1.554068 -0.222826 -0.148142 11 6 0 -0.890933 -1.577606 0.259574 12 6 0 -1.412767 0.801643 1.002532 13 6 0 -3.035295 -0.462273 -0.472183 14 6 0 -0.803683 -2.531190 -0.935098 15 6 0 0.471257 -1.400485 0.875063 16 6 0 -3.968249 -0.876546 0.479095 17 6 0 -3.517115 -0.278011 -1.770391 18 6 0 2.642942 -0.980765 1.068928 19 6 0 -5.306170 -1.098204 0.197459 20 6 0 -4.851312 -0.488160 -2.104647 21 6 0 -3.097139 2.664158 1.352004 22 6 0 2.394492 -1.330948 2.373640 23 6 0 -5.726274 -0.895031 -1.109085 24 6 0 3.935805 -0.567074 0.504065 25 6 0 -2.635857 3.752549 -0.368686 26 6 0 5.120707 -0.612705 1.253610 27 6 0 3.993199 -0.111779 -0.821305 28 6 0 6.326435 -0.211325 0.702660 29 6 0 5.194624 0.291276 -1.382635 30 6 0 6.371504 0.245296 -0.622806 31 6 0 7.614130 0.659701 -1.195124 32 1 0 -1.539167 -2.019390 1.023184 33 1 0 -0.350887 1.020553 1.141932 34 1 0 -1.825748 0.413260 1.933566 35 1 0 -0.142108 -2.116921 -1.697052 36 1 0 -1.792070 -2.691353 -1.373491 37 1 0 -0.407288 -3.498343 -0.614849 38 1 0 -1.043318 1.214376 -1.337374 39 1 0 -2.808361 0.031747 -2.530126 40 1 0 -5.993341 -1.417638 0.971684 41 1 0 -5.213282 -0.341962 -3.116034 42 1 0 -3.514939 2.294115 2.278049 43 1 0 3.077212 -1.367801 3.210361 44 1 0 -2.648520 4.514071 -1.136238 45 1 0 5.108008 -0.972537 2.277374 46 1 0 3.076944 -0.079001 -1.400284 47 1 0 7.237934 -0.251470 1.289557 48 1 0 5.229517 0.643787 -2.408120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434416 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623869 4.273435 6.295122 0.000000 5 N 5.083527 3.605891 6.202108 2.935192 0.000000 6 N 2.562773 5.329263 8.715382 3.126957 4.786333 7 N 5.943732 4.734910 6.555642 2.780956 1.350842 8 N 7.164150 4.954521 6.384330 4.786940 2.190602 9 N 9.356668 12.831978 15.783018 9.531733 11.033027 10 C 3.868395 2.901290 5.673027 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840161 12 C 3.680463 2.958960 6.389106 2.405964 1.448624 13 C 5.015972 2.373148 4.138110 2.419064 2.917139 14 C 3.915309 4.121489 6.391105 2.807659 5.025572 15 C 1.752095 4.146313 7.832276 3.027809 4.299474 16 C 5.225326 1.353957 3.590743 3.736922 3.469903 17 C 6.255215 3.617185 3.612230 2.745428 3.672215 18 C 2.539673 6.249368 9.971246 4.400671 5.636395 19 C 6.528648 2.335011 2.344363 4.866963 4.513536 20 C 7.397160 4.111588 2.355019 4.134266 4.671745 21 C 5.965240 3.795994 6.095388 4.204368 1.343442 22 C 1.713746 5.999305 10.143447 5.147146 5.862904 23 C 7.489788 3.592197 1.339141 4.993808 5.003025 24 C 3.981608 7.624604 11.129422 5.190161 6.579012 25 C 7.083934 5.361426 6.620434 4.022213 2.088780 26 C 4.709848 8.715524 12.433827 6.560323 7.713685 27 C 4.973598 8.046740 11.068394 4.897753 6.640169 28 C 6.084225 9.988000 13.536796 7.477766 8.723355 29 C 6.292201 9.408164 12.289126 6.065202 7.786645 30 C 6.770533 10.305645 13.477217 7.270511 8.761494 31 C 8.196128 11.695015 14.736594 8.493718 9.994621 32 H 2.772039 2.352293 6.060888 3.302977 4.110726 33 H 3.292269 3.891146 7.444419 2.589354 2.073134 34 H 3.408381 2.301764 6.355286 3.353323 2.059409 35 H 4.377552 4.973268 6.953531 2.516181 5.183564 36 H 4.786385 3.942318 5.459471 3.088770 5.175384 37 H 3.819868 4.631927 7.073286 3.839013 5.939216 38 H 5.213670 4.605513 6.405973 0.977035 2.440562 39 H 6.462997 4.493011 4.499415 2.319492 3.869517 40 H 6.929773 2.571504 2.608266 5.839984 5.212980 41 H 8.352814 5.195446 2.597134 4.754751 5.470590 42 H 5.868729 3.415431 6.113238 4.877755 2.132966 43 H 2.449010 6.808223 11.101777 6.192166 6.687864 44 H 8.019489 6.365050 7.119601 4.617956 3.129902 45 H 4.442810 8.692033 12.671437 7.061763 7.970924 46 H 4.898034 7.424190 10.143895 3.962511 5.976705 47 H 6.786612 10.847468 14.530952 8.518969 9.634334 48 H 7.114954 9.884695 12.409024 6.215310 8.084482 6 7 8 9 10 6 N 0.000000 7 N 5.070911 0.000000 8 N 6.939619 2.255696 0.000000 9 N 7.609533 10.634270 12.619163 0.000000 10 C 3.223552 2.977719 4.496188 10.363229 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558392 2.426513 3.608685 10.387115 1.547111 13 C 4.667687 3.429262 4.403600 11.811612 1.535048 14 C 3.024191 5.381471 7.022433 10.093705 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517532 4.309029 4.669802 12.910738 2.578574 17 C 5.497031 3.725154 4.736829 12.209912 2.547213 18 C 1.376750 5.972379 7.734906 6.866381 4.435158 19 C 6.848783 5.234992 5.222382 14.210227 3.868332 20 C 6.832544 4.752534 5.280438 13.565741 3.843193 21 C 6.033065 2.198800 1.322379 12.217606 3.600858 22 C 2.313936 6.467524 7.934236 7.778901 4.814400 23 C 7.394419 5.396465 5.486749 14.486448 4.333887 24 C 2.451910 6.674434 8.569338 5.396371 5.539187 25 C 6.379875 1.324081 1.352869 11.665271 4.125836 26 C 3.741734 7.859446 9.644513 4.833329 6.831511 27 C 2.825746 6.459716 8.534844 4.836368 5.589066 28 C 4.875513 8.708229 10.559770 3.510786 7.926306 29 C 4.210825 7.464009 9.553132 3.513664 6.879907 30 C 5.069505 8.536807 10.523266 2.592375 7.953561 31 C 6.464841 9.663513 11.654159 1.162900 9.269891 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931747 2.727349 4.165239 9.403446 2.158223 34 H 4.035033 3.302301 3.920739 11.067079 2.193609 35 H 2.790004 5.280795 7.162724 9.304264 2.824951 36 H 4.061025 5.508384 6.979656 11.054957 2.766180 37 H 3.260362 6.386675 7.983230 10.143523 3.501704 38 H 3.771069 1.927692 4.060082 9.676666 1.934087 39 H 5.267573 3.577577 4.978969 11.507552 2.704054 40 H 7.580474 6.066833 5.770925 15.048758 4.731673 41 H 7.575999 5.333836 5.874449 13.979529 4.713006 42 H 6.384545 3.228064 2.150396 12.828800 4.008292 43 H 3.357448 7.326755 8.676281 7.751875 5.834318 44 H 7.085315 2.103133 2.148642 11.821519 4.961084 45 H 4.105509 8.282521 9.911881 5.634794 7.129408 46 H 2.441783 5.708291 7.866311 5.657898 4.799461 47 H 5.843154 9.662301 11.438463 3.490121 8.908822 48 H 4.840440 7.591866 9.740671 3.495447 7.202468 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840868 4.487819 17 C 3.564623 3.644590 1.396942 3.624534 4.915841 18 C 3.674173 4.430594 5.906457 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858860 5.824877 20 C 4.739307 4.810587 2.442033 4.682426 6.167719 21 C 4.904417 2.535390 3.620228 6.122288 5.429756 22 C 3.914605 4.574178 6.191599 4.755697 2.439139 23 C 5.071455 5.093523 2.798980 5.190298 6.527000 24 C 4.937444 5.543381 7.039906 5.328385 3.582639 25 C 5.643583 3.476210 4.234972 6.569861 6.144497 26 C 6.169195 6.689522 8.337948 6.600715 4.730886 27 C 5.212648 5.777992 7.045883 5.373694 4.116127 28 C 7.358903 7.810971 9.438497 7.674804 5.977201 29 C 6.574464 7.043231 8.314345 6.644268 5.501768 30 C 7.539533 7.971581 9.434575 7.699982 6.305959 31 C 8.913910 9.291647 10.732741 9.006052 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796540 1.093134 3.465572 4.139319 2.570713 34 H 2.763996 1.090055 2.831465 4.235993 3.112287 35 H 2.163328 4.173769 3.550873 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441655 37 H 2.165124 4.702850 4.018022 1.093194 2.718950 38 H 3.220035 2.404579 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154344 5.089973 3.427464 5.639891 6.465343 41 H 5.621765 5.719645 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923201 6.399905 5.613216 43 H 4.949479 5.453522 7.193320 5.796521 3.499384 44 H 6.491989 4.459096 5.035331 7.285574 6.982859 45 H 6.358060 6.877023 8.610100 6.906336 4.863031 46 H 4.554668 5.167840 6.194170 4.613990 3.703124 47 H 8.300481 8.719292 10.425325 8.649498 6.876042 48 H 7.036412 7.468427 8.560277 6.974940 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819230 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749318 4.310694 6.805448 4.513109 4.996265 22 C 6.654341 7.295805 1.373546 8.005631 8.559616 23 C 2.369242 2.387137 8.648403 1.387380 1.386451 24 C 7.910149 7.797610 1.470274 9.262300 9.166517 25 C 4.891066 4.357385 7.234412 5.566049 5.089736 26 C 9.125711 9.157979 2.511752 10.491469 10.523050 27 C 8.103121 7.571870 2.480184 9.406869 8.945055 28 C 10.318577 10.149676 3.780782 11.677298 11.528211 29 C 9.422743 8.738927 3.760231 10.709530 10.101963 30 C 10.458643 9.968731 4.274034 11.783289 11.343959 31 C 11.803159 11.185475 5.703488 13.113492 12.551178 32 H 2.739081 3.840409 4.309393 3.964936 4.806069 33 H 4.138073 4.493651 3.601890 5.471380 5.750680 34 H 2.892991 4.130118 4.760261 4.172761 5.125794 35 H 4.573129 3.844170 4.086318 5.594148 4.999560 36 H 3.385463 2.992914 5.344235 4.165922 3.840262 37 H 4.555324 4.623510 4.298512 5.515392 5.570462 38 H 4.028243 2.921368 4.919090 5.086811 4.241245 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153235 3.866448 8.647873 1.083359 3.410568 41 H 3.841984 2.166063 8.924250 3.399966 1.084112 42 H 3.673529 4.796426 7.078581 4.364080 5.360501 43 H 7.572296 8.335507 2.219036 8.912427 9.585644 44 H 5.780115 4.911278 7.940752 6.351337 5.550894 45 H 9.253187 9.552985 2.745353 10.620591 10.891501 46 H 7.335046 6.607436 2.664310 8.594659 7.969993 47 H 11.252827 11.181908 4.657736 12.619991 12.558922 48 H 9.759422 8.818162 4.628111 10.992010 10.148720 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063312 8.846821 0.000000 24 C 7.786023 2.540563 9.801305 0.000000 25 C 2.087619 7.659420 5.630175 7.912495 0.000000 26 C 8.847627 3.033576 11.104911 1.402817 9.047186 27 C 7.918459 3.774905 9.755228 1.402566 7.686500 28 C 9.873895 4.416549 12.207280 2.425100 9.858132 29 C 9.047771 4.958019 10.988547 2.425083 8.621191 30 C 9.970254 5.223012 12.161129 2.803999 9.669434 31 C 11.190933 6.628980 13.430971 4.233473 10.738293 32 H 4.946819 4.215609 4.831420 5.688059 6.037824 33 H 3.207409 3.818870 6.134438 4.615534 3.868703 34 H 2.649753 4.587630 5.116977 6.016645 4.136121 35 H 6.394346 4.860311 5.746446 4.886339 6.514140 36 H 6.149230 5.780917 4.332972 6.391113 6.576130 37 H 7.005728 4.634506 5.942484 5.357870 7.589635 38 H 3.681413 5.662936 5.141186 5.599654 3.149105 39 H 4.699352 7.278292 3.375277 7.419479 4.306501 40 H 5.019331 8.504631 2.161953 9.976476 6.308734 41 H 5.786033 9.433602 2.144037 9.841828 5.563817 42 H 1.081225 6.933368 5.151051 8.176001 3.147224 43 H 7.604788 1.080540 9.817458 2.949981 8.465620 44 H 3.132855 8.480298 6.223479 8.477143 1.081300 45 H 9.022544 2.738776 11.351466 2.164044 9.449631 46 H 7.295157 4.034305 8.845754 2.145321 6.955651 47 H 10.738646 5.079315 13.199938 3.408909 10.783028 48 H 9.357010 5.899337 11.139336 3.408914 8.699874 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810710 6.135812 8.077099 7.514724 8.391471 33 H 5.711247 4.899751 6.804198 6.136609 6.993272 34 H 7.054656 6.459499 8.268212 7.765159 8.588258 35 H 6.218223 4.678492 7.157650 5.863359 7.011505 36 H 7.681727 6.358337 8.739054 7.596714 8.708121 37 H 6.509745 5.556594 7.608111 6.806771 7.743832 38 H 6.931568 5.233691 7.778665 6.306035 7.511944 39 H 8.809205 7.014406 9.693012 8.088996 9.378347 40 H 11.146725 10.229911 12.381618 11.560008 12.577645 41 H 11.223120 9.490946 12.155845 10.570249 11.864583 42 H 9.169158 8.471508 10.276756 9.657559 10.504968 43 H 2.928296 4.320991 4.264207 5.322743 5.305433 44 H 9.610208 8.100006 10.308285 8.911095 9.992341 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308642 3.266093 0.000000 34 H 9.947900 2.613180 1.780647 0.000000 35 H 8.253531 3.059570 4.236409 4.734749 0.000000 36 H 9.986890 2.501908 4.709842 4.536120 1.776806 37 H 9.053685 2.480242 4.848699 4.879250 1.774771 38 H 8.676365 4.034271 2.581470 3.457316 3.469739 39 H 10.526389 4.294651 4.527795 4.586461 3.524158 40 H 13.934621 4.494934 6.149070 4.652552 6.469010 41 H 13.009063 5.783253 6.605272 6.127333 5.557050 42 H 11.772442 4.907615 3.594989 2.551402 6.828957 43 H 6.640986 5.149686 4.662027 5.370418 5.916748 44 H 10.962738 6.969927 4.761706 5.188189 7.111024 45 H 4.582913 6.844986 5.921247 7.079237 6.683517 46 H 4.601502 5.562983 4.407029 5.949224 3.821450 47 H 2.673087 8.957343 7.696105 9.110814 8.177087 48 H 2.675442 8.042477 6.624630 8.287348 6.081240 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679206 2.436523 0.000000 40 H 4.977236 6.168501 6.063166 4.950504 0.000000 41 H 4.501198 6.270267 4.793164 2.503316 4.298257 42 H 6.415365 7.181847 4.510657 5.360607 4.650396 43 H 6.817140 5.595819 6.657950 8.339778 9.342863 44 H 7.260023 8.336291 3.674931 4.696776 7.128557 45 H 7.993386 6.720353 7.462426 9.316090 11.186729 46 H 5.525613 4.944561 4.318952 5.993799 9.470389 47 H 9.725525 8.521642 8.810710 10.751662 13.286371 48 H 7.841958 7.221263 6.389094 8.062069 11.900634 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478927 7.598374 0.000000 44 H 5.837692 4.163681 9.288345 0.000000 45 H 11.662569 9.220966 2.269545 10.095511 0.000000 46 H 8.469994 7.912947 4.787385 7.344861 4.295206 47 H 13.207960 11.094205 4.716704 11.239966 2.456075 48 H 10.513082 10.057299 6.343993 8.869061 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740794 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380299296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2166. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2668 665. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2166. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3314 2886. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000099 -0.000000934 -0.000000679 2 9 0.000000055 -0.000000833 -0.000000295 3 9 -0.000000034 0.000000156 -0.000000163 4 8 -0.000000076 0.000000502 0.000000174 5 7 0.000000001 -0.000000482 0.000000873 6 7 -0.000000218 -0.000000089 -0.000000355 7 7 -0.000000195 0.000000042 0.000001237 8 7 -0.000000178 -0.000000284 0.000001487 9 7 -0.000000100 0.000001040 0.000000163 10 6 -0.000000001 -0.000000056 -0.000000013 11 6 0.000000095 -0.000000119 -0.000000347 12 6 0.000000001 -0.000000423 0.000000422 13 6 -0.000000090 0.000000034 -0.000000191 14 6 0.000000163 0.000000291 -0.000000912 15 6 0.000000252 -0.000000264 -0.000000634 16 6 0.000000167 -0.000000343 -0.000000170 17 6 0.000000021 0.000000452 0.000000167 18 6 -0.000000020 -0.000000229 -0.000000564 19 6 0.000000134 -0.000000365 -0.000000036 20 6 0.000000048 0.000000546 -0.000000022 21 6 -0.000000017 -0.000000759 0.000001036 22 6 0.000000169 -0.000000790 -0.000000391 23 6 -0.000000077 0.000000134 -0.000000324 24 6 0.000000139 0.000000013 -0.000000221 25 6 -0.000000310 0.000000078 0.000001436 26 6 0.000000094 -0.000000211 -0.000000326 27 6 -0.000000129 0.000000489 -0.000000161 28 6 0.000000004 0.000000012 -0.000000074 29 6 -0.000000117 0.000000770 -0.000000088 30 6 -0.000000000 0.000000536 -0.000000008 31 6 0.000000044 0.000000861 -0.000000010 32 1 0.000000158 -0.000000438 -0.000000696 33 1 -0.000000062 -0.000000459 0.000000425 34 1 0.000000067 -0.000000788 0.000000186 35 1 0.000000021 0.000000586 -0.000000712 36 1 0.000000120 0.000000417 -0.000000891 37 1 0.000000136 0.000000221 -0.000001244 38 1 -0.000000093 0.000000354 0.000000481 39 1 -0.000000105 0.000000779 0.000000163 40 1 0.000000037 -0.000000677 -0.000000305 41 1 -0.000000104 0.000000875 0.000000069 42 1 -0.000000056 -0.000001021 0.000000983 43 1 0.000000208 -0.000001032 -0.000000495 44 1 -0.000000250 0.000000267 0.000001788 45 1 0.000000090 -0.000000557 -0.000000489 46 1 -0.000000041 0.000000644 -0.000000066 47 1 0.000000045 -0.000000091 -0.000000288 48 1 -0.000000094 0.000001147 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001788 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000048 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 1.91D-11 DEPred=-7.62D-12 R=-2.51D+00 Trust test=-2.51D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.38123762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 -0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99325 -0.00000 0.00000 -0.00000 -0.00000 -0.99325 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0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.315806D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735720 2.573458 2 9 0 -3.567716 -1.080806 1.756218 3 9 0 -7.015166 -1.102645 -1.407338 4 8 0 -0.869541 0.254839 -1.276627 5 7 0 -2.101412 2.039939 0.701065 6 7 0 1.542116 -1.029971 0.243574 7 7 0 -1.792105 2.733225 -0.416279 8 7 0 -3.458183 3.759791 0.705554 9 7 0 8.625536 0.996969 -1.659497 10 6 0 -1.554068 -0.222829 -0.148141 11 6 0 -0.890935 -1.577610 0.259572 12 6 0 -1.412764 0.801637 1.002535 13 6 0 -3.035296 -0.462272 -0.472184 14 6 0 -0.803687 -2.531193 -0.935101 15 6 0 0.471256 -1.400493 0.875060 16 6 0 -3.968251 -0.876544 0.479093 17 6 0 -3.517113 -0.278006 -1.770392 18 6 0 2.642940 -0.980769 1.068926 19 6 0 -5.306172 -1.098199 0.197454 20 6 0 -4.851310 -0.488152 -2.104650 21 6 0 -3.097131 2.664155 1.352013 22 6 0 2.394492 -1.330958 2.373636 23 6 0 -5.726275 -0.895022 -1.109089 24 6 0 3.935802 -0.567073 0.504063 25 6 0 -2.635847 3.752551 -0.368674 26 6 0 5.120699 -0.612669 1.253620 27 6 0 3.993201 -0.111810 -0.821317 28 6 0 6.326426 -0.211288 0.702669 29 6 0 5.194625 0.291247 -1.382648 30 6 0 6.371500 0.245301 -0.622808 31 6 0 7.614125 0.659708 -1.195126 32 1 0 -1.539169 -2.019395 1.023182 33 1 0 -0.350883 1.020544 1.141936 34 1 0 -1.825745 0.413252 1.933568 35 1 0 -0.142110 -2.116924 -1.697054 36 1 0 -1.792074 -2.691354 -1.373495 37 1 0 -0.407294 -3.498348 -0.614853 38 1 0 -1.043315 1.214375 -1.337371 39 1 0 -2.808358 0.031751 -2.530125 40 1 0 -5.993346 -1.417633 0.971678 41 1 0 -5.213279 -0.341951 -3.116037 42 1 0 -3.514932 2.294111 2.278056 43 1 0 3.077212 -1.367816 3.210357 44 1 0 -2.648507 4.514075 -1.136223 45 1 0 5.107996 -0.972472 2.277394 46 1 0 3.076950 -0.079059 -1.400304 47 1 0 7.237921 -0.251404 1.289575 48 1 0 5.229522 0.643733 -2.408142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741265 4.679047 0.000000 4 O 4.623869 4.273436 6.295122 0.000000 5 N 5.083528 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126953 4.786328 7 N 5.943732 4.734911 6.555644 2.780957 1.350842 8 N 7.164150 4.954521 6.384335 4.786941 2.190603 9 N 9.356669 12.831978 15.783013 9.531727 11.033016 10 C 3.868395 2.901291 5.673028 1.403647 2.478074 11 C 2.836042 3.106754 6.364777 2.391283 3.840160 12 C 3.680463 2.958962 6.389107 2.405964 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917140 14 C 3.915308 4.121490 6.391106 2.807660 5.025572 15 C 1.752094 4.146316 7.832277 3.027807 4.299472 16 C 5.225330 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249370 9.971246 4.400666 5.636388 19 C 6.528652 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134265 4.671747 21 C 5.965241 3.795994 6.095391 4.204368 1.343442 22 C 1.713746 5.999309 10.143449 5.147143 5.862899 23 C 7.489791 3.592197 1.339141 4.993808 5.003028 24 C 3.981609 7.624605 11.129420 5.190156 6.579003 25 C 7.083934 5.361426 6.620437 4.022214 2.088780 26 C 4.709848 8.715521 12.433824 6.560312 7.713658 27 C 4.973598 8.046746 11.068393 4.897754 6.640179 28 C 6.084225 9.987997 13.536792 7.477755 8.723329 29 C 6.292201 9.408169 12.289123 6.065202 7.786651 30 C 6.770533 10.305646 13.477213 7.270505 8.761483 31 C 8.196129 11.695016 14.736590 8.493712 9.994610 32 H 2.772038 2.352296 6.060891 3.302977 4.110725 33 H 3.292268 3.891148 7.444420 2.589354 2.073134 34 H 3.408383 2.301766 6.355288 3.353323 2.059409 35 H 4.377549 4.973270 6.953531 2.516183 5.183565 36 H 4.786383 3.942318 5.459472 3.088770 5.175385 37 H 3.819865 4.631928 7.073287 3.839014 5.939216 38 H 5.213670 4.605514 6.405972 0.977034 2.440563 39 H 6.462996 4.493011 4.499415 2.319490 3.869519 40 H 6.929779 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470592 42 H 5.868730 3.415431 6.113242 4.877755 2.132966 43 H 2.449010 6.808228 11.101780 6.192164 6.687861 44 H 8.019489 6.365050 7.119604 4.617957 3.129902 45 H 4.442810 8.692028 12.671434 7.061749 7.970884 46 H 4.898035 7.424199 10.143894 3.962521 5.976733 47 H 6.786612 10.847463 14.530947 8.518955 9.634299 48 H 7.114956 9.884702 12.409022 6.215314 8.084500 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609534 10.634257 12.619149 0.000000 10 C 3.223549 2.977720 4.496189 10.363225 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558388 2.426513 3.608686 10.387109 1.547111 13 C 4.667685 3.429263 4.403603 11.811608 1.535048 14 C 3.024191 5.381473 7.022435 10.093707 2.551651 15 C 1.297229 4.886510 6.488278 8.869278 2.556515 16 C 5.517531 4.309030 4.669803 12.910736 2.578575 17 C 5.497027 3.725156 4.736833 12.209905 2.547212 18 C 1.376750 5.972371 7.734898 6.866382 4.435155 19 C 6.848783 5.234993 5.222385 14.210225 3.868332 20 C 6.832541 4.752536 5.280442 13.565734 3.843193 21 C 6.033060 2.198800 1.322379 12.217595 3.600859 22 C 2.313937 6.467519 7.934231 7.778902 4.814398 23 C 7.394417 5.396467 5.486753 14.486444 4.333887 24 C 2.451910 6.674423 8.569327 5.396372 5.539183 25 C 6.379869 1.324081 1.352869 11.665256 4.125836 26 C 3.741736 7.859417 9.644480 4.833329 6.831502 27 C 2.825744 6.459725 8.534855 4.836369 5.589068 28 C 4.875514 8.708200 10.559737 3.510786 7.926298 29 C 4.210824 7.464015 9.553139 3.513664 6.879908 30 C 5.069505 8.536795 10.523252 2.592375 7.953557 31 C 6.464841 9.663500 11.654145 1.162900 9.269887 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931741 2.727349 4.165239 9.403440 2.158223 34 H 4.035029 3.302301 3.920739 11.067074 2.193609 35 H 2.790004 5.280797 7.162727 9.304265 2.824952 36 H 4.061025 5.508386 6.979659 11.054958 2.766180 37 H 3.260365 6.386676 7.983231 10.143529 3.501704 38 H 3.771064 1.927694 4.060083 9.676658 1.934087 39 H 5.267569 3.577579 4.978973 11.507543 2.704053 40 H 7.580475 6.066834 5.770927 15.048757 4.731674 41 H 7.575996 5.333838 5.874454 13.979521 4.713006 42 H 6.384541 3.228064 2.150396 12.828790 4.008292 43 H 3.357448 7.326751 8.676277 7.751877 5.834317 44 H 7.085309 2.103133 2.148642 11.821501 4.961085 45 H 4.105512 8.282479 9.911832 5.634793 7.129395 46 H 2.441779 5.708322 7.866344 5.657899 4.799470 47 H 5.843156 9.662262 11.438417 3.490120 8.908811 48 H 4.840438 7.591886 9.740695 3.495448 7.202473 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564623 3.644591 1.396942 3.624534 4.915840 18 C 3.674173 4.430588 5.906455 4.277753 2.220352 19 C 4.441623 4.406378 2.451469 4.858861 5.824878 20 C 4.739308 4.810588 2.442033 4.682427 6.167719 21 C 4.904416 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574175 6.191599 4.755697 2.439139 23 C 5.071456 5.093524 2.798980 5.190299 6.527001 24 C 4.937444 5.543374 7.039904 5.328388 3.582640 25 C 5.643583 3.476210 4.234974 6.569863 6.144495 26 C 6.169196 6.689502 8.337941 6.600725 4.730887 27 C 5.212646 5.778000 7.045884 5.373685 4.116126 28 C 7.358905 7.810954 9.438491 7.674813 5.977202 29 C 6.574463 7.043237 8.314345 6.644261 5.501767 30 C 7.539533 7.971575 9.434572 7.699984 6.305959 31 C 8.913910 9.291640 10.732737 9.006055 7.716909 32 H 1.094751 2.823938 2.626622 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831465 4.235992 3.112286 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745171 39 H 3.748195 3.875577 2.128540 3.623740 4.939886 40 H 5.154346 5.089975 3.427464 5.639892 6.465346 41 H 5.621766 5.719646 3.427543 5.384586 7.025902 42 H 5.094100 2.876376 3.923202 6.399905 5.613215 43 H 4.949478 5.453521 7.193321 5.796520 3.499384 44 H 6.491990 4.459096 5.035333 7.285576 6.982857 45 H 6.358064 6.876993 8.610092 6.906354 4.863034 46 H 4.554664 5.167862 6.194175 4.613970 3.703122 47 H 8.300483 8.719268 10.425317 8.649513 6.876044 48 H 7.036409 7.468441 8.560279 6.974927 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819227 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749319 4.310697 6.805441 4.513111 4.996269 22 C 6.654343 7.295804 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797606 1.470275 9.262299 9.166513 25 C 4.891067 4.357389 7.234404 5.566050 5.089740 26 C 9.125707 9.157972 2.511752 10.491466 10.523044 27 C 8.103123 7.571868 2.480184 9.406870 8.945052 28 C 10.318572 10.149668 3.780783 11.677294 11.528204 29 C 9.422745 8.738923 3.760231 10.709530 10.101959 30 C 10.458641 9.968724 4.274035 11.783287 11.343953 31 C 11.803157 11.185469 5.703489 13.113489 12.551171 32 H 2.739084 3.840410 4.309393 3.964939 4.806071 33 H 4.138074 4.493651 3.601883 5.471381 5.750681 34 H 2.892992 4.130119 4.760257 4.172762 5.125796 35 H 4.573130 3.844171 4.086318 5.594149 4.999561 36 H 3.385463 2.992914 5.344236 4.165923 3.840263 37 H 4.555325 4.623510 4.298516 5.515393 5.570463 38 H 4.028242 2.921367 4.919085 5.086810 4.241243 39 H 3.350484 1.084195 6.610220 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924246 3.399966 1.084112 42 H 3.673530 4.796428 7.078574 4.364082 5.360505 43 H 7.572298 8.335507 2.219037 8.912430 9.585644 44 H 5.780117 4.911282 7.940743 6.351338 5.550898 45 H 9.253181 9.552977 2.745354 10.620586 10.891495 46 H 7.335052 6.607437 2.664309 8.594662 7.969992 47 H 11.252820 11.181899 4.657736 12.619986 12.558914 48 H 9.759426 8.818160 4.628111 10.992011 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867501 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786014 2.540563 9.801303 0.000000 25 C 2.087619 7.659415 5.630178 7.912483 0.000000 26 C 8.847598 3.033576 11.104907 1.402817 9.047153 27 C 7.918469 3.774907 9.755227 1.402567 7.686511 28 C 9.873867 4.416549 12.207275 2.425100 9.858100 29 C 9.047778 4.958020 10.988545 2.425083 8.621198 30 C 9.970243 5.223013 12.161125 2.804000 9.669420 31 C 11.190922 6.628981 13.430966 4.233474 10.738278 32 H 4.946819 4.215609 4.831423 5.688060 6.037824 33 H 3.207409 3.818865 6.134439 4.615526 3.868703 34 H 2.649753 4.587628 5.116979 6.016640 4.136122 35 H 6.394348 4.860310 5.746447 4.886340 6.514143 36 H 6.149231 5.780916 4.332973 6.391115 6.576133 37 H 7.005728 4.634507 5.942485 5.357875 7.589637 38 H 3.681414 5.662933 5.141185 5.599647 3.149107 39 H 4.699354 7.278289 3.375277 7.419473 4.306504 40 H 5.019333 8.504635 2.161953 9.976477 6.308736 41 H 5.786037 9.433601 2.144037 9.841823 5.563821 42 H 1.081225 6.933364 5.151055 8.175993 3.147224 43 H 7.604785 1.080540 9.817460 2.949982 8.465617 44 H 3.132855 8.480292 6.223482 8.477130 1.081300 45 H 9.022500 2.738774 11.351462 2.164044 9.449583 46 H 7.295187 4.034306 8.845755 2.145320 6.955684 47 H 10.738607 5.079314 13.199932 3.408909 10.782983 48 H 9.357030 5.899339 11.139335 3.408915 8.699897 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810713 6.135810 8.077101 7.514723 8.391472 33 H 5.711223 4.899761 6.804177 6.136616 6.993265 34 H 7.054639 6.459506 8.268196 7.765164 8.588253 35 H 6.218232 4.678482 7.157659 5.863350 7.011506 36 H 7.681737 6.358329 8.739063 7.596706 8.708123 37 H 6.509765 5.556584 7.608128 6.806764 7.743837 38 H 6.931550 5.233696 7.778648 6.306038 7.511936 39 H 8.809196 7.014402 9.693003 8.088991 9.378339 40 H 11.146723 10.229913 12.381616 11.560009 12.577644 41 H 11.223114 9.490942 12.155837 10.570243 11.864575 42 H 9.169130 8.471519 10.276730 9.657567 10.504959 43 H 2.928294 4.320994 4.264206 5.322746 5.305434 44 H 9.610172 8.100016 10.308249 8.911101 9.992324 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308635 3.266091 0.000000 34 H 9.947895 2.613178 1.780647 0.000000 35 H 8.253532 3.059570 4.236408 4.734748 0.000000 36 H 9.986891 2.501909 4.709841 4.536119 1.776806 37 H 9.053691 2.480242 4.848698 4.879249 1.774771 38 H 8.676356 4.034271 2.581471 3.457317 3.469740 39 H 10.526381 4.294651 4.527794 4.586461 3.524158 40 H 13.934620 4.494937 6.149071 4.652555 6.469011 41 H 13.009055 5.783255 6.605272 6.127335 5.557050 42 H 11.772433 4.907614 3.594989 2.551402 6.828958 43 H 6.640988 5.149686 4.662024 5.370418 5.916746 44 H 10.962720 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844990 5.921211 7.079210 6.683533 46 H 4.601503 5.562980 4.407057 5.949244 3.821427 47 H 2.673087 8.957346 7.696076 9.110792 8.177100 48 H 2.675443 8.042475 6.624647 8.287362 6.081225 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128247 4.679206 2.436521 0.000000 40 H 4.977237 6.168503 6.063166 4.950504 0.000000 41 H 4.501199 6.270267 4.793162 2.503316 4.298257 42 H 6.415366 7.181846 4.510658 5.360608 4.650398 43 H 6.817139 5.595818 6.657949 8.339775 9.342868 44 H 7.260026 8.336293 3.674932 4.696780 7.128559 45 H 7.993404 6.720384 7.462402 9.316080 11.186726 46 H 5.525595 4.944535 4.318972 5.993799 9.470393 47 H 9.725538 8.521666 8.810687 10.751650 13.286367 48 H 7.841945 7.221247 6.389105 8.062066 11.900637 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478927 7.598372 0.000000 44 H 5.837697 4.163681 9.288340 0.000000 45 H 11.662563 9.220924 2.269538 10.095460 0.000000 46 H 8.469991 7.912975 4.787389 7.344895 4.295206 47 H 13.207952 11.094168 4.716702 11.239917 2.456075 48 H 10.513076 10.057319 6.343997 8.869085 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381165961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000220 -0.000000874 -0.000000582 2 9 0.000000143 -0.000000822 -0.000000256 3 9 0.000000071 0.000000168 -0.000000166 4 8 -0.000000034 0.000000362 0.000000116 5 7 -0.000000169 -0.000000209 0.000000735 6 7 0.000000391 0.000000092 -0.000000462 7 7 -0.000000121 0.000000071 0.000001025 8 7 -0.000000214 -0.000000503 0.000001581 9 7 -0.000000094 0.000001044 0.000000143 10 6 0.000000019 0.000000018 0.000000012 11 6 0.000000060 -0.000000162 -0.000000694 12 6 -0.000000060 -0.000000435 0.000000329 13 6 0.000000103 0.000000004 0.000000094 14 6 0.000000031 0.000000289 -0.000000844 15 6 -0.000000091 -0.000000384 -0.000000280 16 6 -0.000000093 -0.000000434 -0.000000116 17 6 -0.000000100 0.000000491 -0.000000103 18 6 0.000000184 -0.000000310 -0.000000199 19 6 0.000000012 -0.000000319 -0.000000377 20 6 -0.000000155 0.000000501 0.000000015 21 6 -0.000000132 -0.000000660 0.000001199 22 6 0.000000090 -0.000000731 -0.000000678 23 6 0.000000091 0.000000105 0.000000044 24 6 -0.000000065 0.000000004 -0.000000352 25 6 -0.000000061 -0.000000136 0.000001489 26 6 -0.000000016 -0.000000219 -0.000000344 27 6 0.000000073 0.000000501 -0.000000059 28 6 0.000000044 0.000000070 -0.000000291 29 6 -0.000000066 0.000000759 0.000000048 30 6 -0.000000108 0.000000549 -0.000000111 31 6 -0.000000102 0.000000802 0.000000091 32 1 0.000000086 -0.000000478 -0.000000633 33 1 0.000000019 -0.000000438 0.000000419 34 1 -0.000000003 -0.000000840 0.000000295 35 1 0.000000088 0.000000648 -0.000000765 36 1 0.000000057 0.000000406 -0.000000917 37 1 0.000000169 0.000000184 -0.000001230 38 1 -0.000000115 0.000000498 0.000000558 39 1 -0.000000047 0.000000796 0.000000083 40 1 0.000000150 -0.000000647 -0.000000335 41 1 -0.000000052 0.000000888 0.000000052 42 1 -0.000000068 -0.000001006 0.000000987 43 1 0.000000091 -0.000001030 -0.000000639 44 1 -0.000000284 0.000000301 0.000001764 45 1 0.000000132 -0.000000614 -0.000000462 46 1 -0.000000037 0.000000691 -0.000000092 47 1 0.000000072 -0.000000140 -0.000000244 48 1 -0.000000107 0.000001152 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001764 RMS 0.000000498 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 0.000000052 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -3.23D-11 DEPred=-6.32D-12 R= 5.11D+00 Trust test= 5.11D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.98546195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -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 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.806891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735706 2.573462 2 9 0 -3.567711 -1.080803 1.756222 3 9 0 -7.015166 -1.102658 -1.407329 4 8 0 -0.869543 0.254839 -1.276631 5 7 0 -2.101417 2.039943 0.701055 6 7 0 1.542118 -1.029967 0.243577 7 7 0 -1.792112 2.733225 -0.416292 8 7 0 -3.458192 3.759792 0.705538 9 7 0 8.625541 0.996963 -1.659494 10 6 0 -1.554068 -0.222827 -0.148143 11 6 0 -0.890934 -1.577606 0.259574 12 6 0 -1.412766 0.801644 1.002530 13 6 0 -3.035296 -0.462273 -0.472183 14 6 0 -0.803683 -2.531191 -0.935097 15 6 0 0.471257 -1.400485 0.875063 16 6 0 -3.968249 -0.876545 0.479096 17 6 0 -3.517116 -0.278012 -1.770391 18 6 0 2.642942 -0.980766 1.068929 19 6 0 -5.306170 -1.098204 0.197460 20 6 0 -4.851313 -0.488162 -2.104646 21 6 0 -3.097138 2.664159 1.352001 22 6 0 2.394492 -1.330949 2.373640 23 6 0 -5.726275 -0.895032 -1.109083 24 6 0 3.935805 -0.567074 0.504065 25 6 0 -2.635856 3.752549 -0.368690 26 6 0 5.120708 -0.612712 1.253609 27 6 0 3.993198 -0.111771 -0.821302 28 6 0 6.326436 -0.211332 0.702658 29 6 0 5.194622 0.291285 -1.382632 30 6 0 6.371503 0.245298 -0.622805 31 6 0 7.614129 0.659704 -1.195123 32 1 0 -1.539167 -2.019389 1.023184 33 1 0 -0.350886 1.020553 1.141930 34 1 0 -1.825747 0.413261 1.933565 35 1 0 -0.142107 -2.116922 -1.697051 36 1 0 -1.792070 -2.691354 -1.373490 37 1 0 -0.407289 -3.498344 -0.614847 38 1 0 -1.043318 1.214375 -1.337376 39 1 0 -2.808362 0.031745 -2.530126 40 1 0 -5.993341 -1.417637 0.971686 41 1 0 -5.213284 -0.341965 -3.116033 42 1 0 -3.514937 2.294118 2.278047 43 1 0 3.077211 -1.367802 3.210362 44 1 0 -2.648519 4.514070 -1.136242 45 1 0 5.108010 -0.972550 2.277370 46 1 0 3.076942 -0.078988 -1.400279 47 1 0 7.237936 -0.251482 1.289554 48 1 0 5.229514 0.643802 -2.408115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434415 0.000000 3 F 8.741260 4.679046 0.000000 4 O 4.623871 4.273435 6.295122 0.000000 5 N 5.083528 3.605891 6.202109 2.935192 0.000000 6 N 2.562773 5.329262 8.715382 3.126957 4.786332 7 N 5.943733 4.734910 6.555643 2.780956 1.350842 8 N 7.164151 4.954522 6.384332 4.786940 2.190602 9 N 9.356668 12.831976 15.783019 9.531733 11.033024 10 C 3.868395 2.901290 5.673027 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840161 12 C 3.680464 2.958960 6.389106 2.405964 1.448624 13 C 5.015972 2.373148 4.138110 2.419064 2.917139 14 C 3.915309 4.121489 6.391105 2.807659 5.025572 15 C 1.752095 4.146312 7.832276 3.027809 4.299474 16 C 5.225325 1.353957 3.590742 3.736922 3.469903 17 C 6.255216 3.617185 3.612230 2.745428 3.672215 18 C 2.539673 6.249367 9.971246 4.400672 5.636395 19 C 6.528647 2.335011 2.344363 4.866963 4.513536 20 C 7.397160 4.111588 2.355019 4.134266 4.671745 21 C 5.965241 3.795995 6.095389 4.204368 1.343442 22 C 1.713746 5.999304 10.143446 5.147147 5.862904 23 C 7.489787 3.592197 1.339141 4.993808 5.003026 24 C 3.981608 7.624602 11.129422 5.190162 6.579011 25 C 7.083935 5.361427 6.620435 4.022213 2.088780 26 C 4.709848 8.715524 12.433828 6.560324 7.713688 27 C 4.973597 8.046738 11.068394 4.897751 6.640164 28 C 6.084225 9.987999 13.536796 7.477768 8.723357 29 C 6.292200 9.408162 12.289126 6.065201 7.786639 30 C 6.770533 10.305644 13.477217 7.270511 8.761492 31 C 8.196128 11.695014 14.736595 8.493718 9.994618 32 H 2.772039 2.352292 6.060887 3.302977 4.110726 33 H 3.292270 3.891146 7.444419 2.589355 2.073134 34 H 3.408382 2.301764 6.355285 3.353323 2.059409 35 H 4.377551 4.973268 6.953532 2.516181 5.183564 36 H 4.786384 3.942318 5.459471 3.088769 5.175384 37 H 3.819867 4.631926 7.073286 3.839013 5.939216 38 H 5.213671 4.605513 6.405974 0.977035 2.440561 39 H 6.462997 4.493011 4.499415 2.319492 3.869517 40 H 6.929772 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754752 5.470590 42 H 5.868729 3.415432 6.113239 4.877755 2.132966 43 H 2.449010 6.808222 11.101777 6.192167 6.687865 44 H 8.019491 6.365050 7.119602 4.617956 3.129902 45 H 4.442810 8.692034 12.671437 7.061766 7.970930 46 H 4.898034 7.424186 10.143894 3.962508 5.976695 47 H 6.786612 10.847468 14.530953 8.518971 9.634338 48 H 7.114954 9.884692 12.409024 6.215307 8.084473 6 7 8 9 10 6 N 0.000000 7 N 5.070910 0.000000 8 N 6.939618 2.255696 0.000000 9 N 7.609533 10.634268 12.619160 0.000000 10 C 3.223552 2.977719 4.496188 10.363229 0.000000 11 C 2.493974 4.455579 5.939488 10.043630 1.562500 12 C 3.558391 2.426513 3.608685 10.387113 1.547111 13 C 4.667687 3.429262 4.403601 11.811612 1.535048 14 C 3.024191 5.381471 7.022433 10.093706 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517531 4.309029 4.669803 12.910737 2.578574 17 C 5.497031 3.725154 4.736830 12.209913 2.547213 18 C 1.376749 5.972379 7.734906 6.866381 4.435158 19 C 6.848783 5.234992 5.222383 14.210227 3.868332 20 C 6.832545 4.752535 5.280439 13.565742 3.843193 21 C 6.033064 2.198800 1.322379 12.217603 3.600858 22 C 2.313936 6.467525 7.934237 7.778901 4.814400 23 C 7.394419 5.396466 5.486750 14.486449 4.333887 24 C 2.451909 6.674433 8.569337 5.396371 5.539186 25 C 6.379874 1.324081 1.352869 11.665268 4.125836 26 C 3.741734 7.859449 9.644516 4.833329 6.831512 27 C 2.825746 6.459710 8.534837 4.836368 5.589064 28 C 4.875512 8.708231 10.559772 3.510786 7.926307 29 C 4.210825 7.464003 9.553125 3.513664 6.879905 30 C 5.069505 8.536806 10.523263 2.592375 7.953561 31 C 6.464841 9.663511 11.654156 1.162900 9.269891 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931746 2.727349 4.165239 9.403444 2.158223 34 H 4.035031 3.302301 3.920739 11.067077 2.193609 35 H 2.790004 5.280795 7.162725 9.304265 2.824952 36 H 4.061025 5.508384 6.979657 11.054958 2.766180 37 H 3.260363 6.386675 7.983230 10.143524 3.501704 38 H 3.771069 1.927692 4.060082 9.676666 1.934087 39 H 5.267574 3.577578 4.978970 11.507553 2.704054 40 H 7.580473 6.066833 5.770926 15.048757 4.731673 41 H 7.576000 5.333837 5.874450 13.979531 4.713006 42 H 6.384544 3.228064 2.150396 12.828797 4.008292 43 H 3.357448 7.326756 8.676281 7.751875 5.834318 44 H 7.085314 2.103133 2.148642 11.821517 4.961084 45 H 4.105508 8.282528 9.911888 5.634794 7.129410 46 H 2.441783 5.708280 7.866300 5.657898 4.799457 47 H 5.843154 9.662306 11.438468 3.490121 8.908823 48 H 4.840440 7.591857 9.740661 3.495447 7.202466 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871850 2.486091 0.000000 16 C 3.163786 3.101741 1.395333 3.840868 4.487818 17 C 3.564623 3.644590 1.396942 3.624534 4.915841 18 C 3.674173 4.430593 5.906457 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858860 5.824876 20 C 4.739307 4.810587 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620228 6.122289 5.429755 22 C 3.914605 4.574178 6.191599 4.755697 2.439139 23 C 5.071455 5.093523 2.798980 5.190298 6.526999 24 C 4.937444 5.543380 7.039906 5.328386 3.582639 25 C 5.643583 3.476210 4.234972 6.569861 6.144497 26 C 6.169194 6.689524 8.337948 6.600713 4.730885 27 C 5.212648 5.777987 7.045882 5.373696 4.116127 28 C 7.358903 7.810973 9.438498 7.674803 5.977201 29 C 6.574464 7.043227 8.314344 6.644270 5.501768 30 C 7.539533 7.971580 9.434575 7.699982 6.305959 31 C 8.913910 9.291645 10.732741 9.006053 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796540 1.093134 3.465572 4.139318 2.570713 34 H 2.763996 1.090055 2.831464 4.235993 3.112287 35 H 2.163327 4.173769 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441655 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404579 2.743662 3.774721 3.745173 39 H 3.748196 3.875577 2.128540 3.623740 4.939889 40 H 5.154343 5.089973 3.427464 5.639891 6.465343 41 H 5.621765 5.719645 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923201 6.399906 5.613216 43 H 4.949479 5.453523 7.193320 5.796520 3.499383 44 H 6.491989 4.459096 5.035332 7.285574 6.982859 45 H 6.358059 6.877027 8.610102 6.906332 4.863031 46 H 4.554668 5.167832 6.194168 4.613995 3.703125 47 H 8.300481 8.719295 10.425327 8.649496 6.876042 48 H 7.036412 7.468420 8.560276 6.974944 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819231 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153410 2.424612 0.000000 21 C 3.749318 4.310695 6.805448 4.513110 4.996266 22 C 6.654341 7.295806 1.373546 8.005631 8.559616 23 C 2.369242 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797611 1.470274 9.262300 9.166517 25 C 4.891066 4.357386 7.234412 5.566049 5.089737 26 C 9.125712 9.157980 2.511752 10.491469 10.523051 27 C 8.103119 7.571870 2.480184 9.406868 8.945055 28 C 10.318577 10.149677 3.780782 11.677298 11.528212 29 C 9.422742 8.738927 3.760231 10.709529 10.101963 30 C 10.458642 9.968731 4.274034 11.783288 11.343960 31 C 11.803159 11.185476 5.703488 13.113491 12.551179 32 H 2.739080 3.840409 4.309393 3.964935 4.806068 33 H 4.138073 4.493651 3.601890 5.471379 5.750680 34 H 2.892990 4.130118 4.760261 4.172760 5.125794 35 H 4.573129 3.844171 4.086318 5.594149 4.999562 36 H 3.385463 2.992914 5.344235 4.165923 3.840262 37 H 4.555324 4.623510 4.298513 5.515392 5.570462 38 H 4.028243 2.921369 4.919091 5.086811 4.241245 39 H 3.350485 1.084195 6.610226 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924250 3.399966 1.084112 42 H 3.673529 4.796426 7.078580 4.364080 5.360502 43 H 7.572295 8.335508 2.219036 8.912426 9.585644 44 H 5.780116 4.911279 7.940753 6.351337 5.550895 45 H 9.253187 9.552986 2.745352 10.620591 10.891502 46 H 7.335043 6.607435 2.664310 8.594657 7.969993 47 H 11.252827 11.181910 4.657736 12.619992 12.558923 48 H 9.759421 8.818162 4.628111 10.992008 10.148720 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063313 8.846821 0.000000 24 C 7.786022 2.540563 9.801305 0.000000 25 C 2.087619 7.659421 5.630176 7.912494 0.000000 26 C 8.847630 3.033577 11.104911 1.402816 9.047190 27 C 7.918453 3.774905 9.755227 1.402566 7.686494 28 C 9.873897 4.416549 12.207280 2.425100 9.858135 29 C 9.047764 4.958019 10.988547 2.425083 8.621185 30 C 9.970251 5.223012 12.161129 2.803999 9.669432 31 C 11.190930 6.628980 13.430971 4.233473 10.738291 32 H 4.946819 4.215609 4.831419 5.688059 6.037824 33 H 3.207409 3.818870 6.134438 4.615533 3.868703 34 H 2.649753 4.587630 5.116977 6.016644 4.136121 35 H 6.394347 4.860310 5.746447 4.886339 6.514141 36 H 6.149230 5.780916 4.332973 6.391114 6.576130 37 H 7.005728 4.634505 5.942484 5.357870 7.589635 38 H 3.681413 5.662937 5.141186 5.599654 3.149105 39 H 4.699352 7.278293 3.375277 7.419480 4.306501 40 H 5.019332 8.504630 2.161953 9.976475 6.308735 41 H 5.786034 9.433602 2.144037 9.841829 5.563818 42 H 1.081225 6.933368 5.151052 8.176000 3.147224 43 H 7.604788 1.080540 9.817458 2.949981 8.465621 44 H 3.132855 8.480299 6.223480 8.477143 1.081300 45 H 9.022550 2.738776 11.351467 2.164044 9.449638 46 H 7.295147 4.034304 8.845753 2.145321 6.955639 47 H 10.738650 5.079315 13.199938 3.408909 10.783033 48 H 9.357000 5.899336 11.139336 3.408914 8.699863 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810710 6.135812 8.077099 7.514724 8.391471 33 H 5.711249 4.899745 6.804199 6.136604 6.993270 34 H 7.054658 6.459494 8.268212 7.765154 8.588257 35 H 6.218221 4.678495 7.157649 5.863361 7.011506 36 H 7.681725 6.358340 8.739053 7.596716 8.708122 37 H 6.509743 5.556598 7.608109 6.806775 7.743833 38 H 6.931570 5.233688 7.778667 6.306032 7.511944 39 H 8.809207 7.014406 9.693014 8.088997 9.378348 40 H 11.146724 10.229909 12.381618 11.560006 12.577644 41 H 11.223121 9.490947 12.155846 10.570250 11.864584 42 H 9.169160 8.471502 10.276758 9.657553 10.504966 43 H 2.928296 4.320990 4.264207 5.322742 5.305432 44 H 9.610212 8.100000 10.308288 8.911088 9.992339 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308640 3.266093 0.000000 34 H 9.947899 2.613180 1.780647 0.000000 35 H 8.253532 3.059570 4.236408 4.734748 0.000000 36 H 9.986891 2.501908 4.709842 4.536120 1.776806 37 H 9.053686 2.480242 4.848699 4.879250 1.774771 38 H 8.676364 4.034271 2.581470 3.457316 3.469739 39 H 10.526391 4.294650 4.527795 4.586461 3.524159 40 H 13.934621 4.494933 6.149069 4.652552 6.469010 41 H 13.009065 5.783252 6.605272 6.127333 5.557051 42 H 11.772439 4.907615 3.594989 2.551402 6.828957 43 H 6.640986 5.149686 4.662028 5.370419 5.916747 44 H 10.962735 6.969926 4.761706 5.188189 7.111025 45 H 4.582913 6.844985 5.921252 7.079241 6.683513 46 H 4.601503 5.562984 4.407020 5.949217 3.821456 47 H 2.673088 8.957343 7.696108 9.110817 8.177085 48 H 2.675442 8.042478 6.624623 8.287342 6.081244 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128246 4.679206 2.436524 0.000000 40 H 4.977237 6.168501 6.063166 4.950504 0.000000 41 H 4.501198 6.270267 4.793164 2.503316 4.298257 42 H 6.415366 7.181847 4.510657 5.360607 4.650396 43 H 6.817140 5.595818 6.657952 8.339779 9.342862 44 H 7.260023 8.336291 3.674931 4.696776 7.128558 45 H 7.993383 6.720348 7.462431 9.316092 11.186729 46 H 5.525618 4.944569 4.318945 5.993799 9.470387 47 H 9.725523 8.521638 8.810713 10.751664 13.286371 48 H 7.841962 7.221270 6.389089 8.062069 11.900633 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478927 7.598374 0.000000 44 H 5.837694 4.163681 9.288346 0.000000 45 H 11.662570 9.220972 2.269546 10.095518 0.000000 46 H 8.469995 7.912937 4.787384 7.344849 4.295206 47 H 13.207962 11.094209 4.716704 11.239972 2.456075 48 H 10.513083 10.057290 6.343992 8.869050 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740794 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380424510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3501 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3099 362. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000164 -0.000000961 -0.000000659 2 9 0.000000066 -0.000000845 -0.000000216 3 9 0.000000008 0.000000164 -0.000000157 4 8 -0.000000070 0.000000460 0.000000181 5 7 0.000000038 -0.000000536 0.000000941 6 7 -0.000000153 -0.000000101 -0.000000410 7 7 -0.000000216 0.000000047 0.000001163 8 7 -0.000000153 -0.000000372 0.000001442 9 7 -0.000000083 0.000001044 0.000000154 10 6 -0.000000004 -0.000000057 -0.000000006 11 6 0.000000072 -0.000000127 -0.000000405 12 6 -0.000000005 -0.000000437 0.000000415 13 6 -0.000000038 0.000000032 -0.000000168 14 6 0.000000159 0.000000302 -0.000000901 15 6 0.000000174 -0.000000240 -0.000000608 16 6 0.000000111 -0.000000344 -0.000000240 17 6 -0.000000018 0.000000456 0.000000120 18 6 -0.000000017 -0.000000249 -0.000000474 19 6 0.000000094 -0.000000359 -0.000000101 20 6 0.000000039 0.000000537 0.000000009 21 6 -0.000000078 -0.000000655 0.000001028 22 6 0.000000140 -0.000000765 -0.000000411 23 6 -0.000000082 0.000000123 -0.000000289 24 6 0.000000130 0.000000008 -0.000000231 25 6 -0.000000311 0.000000141 0.000001498 26 6 0.000000119 -0.000000204 -0.000000332 27 6 -0.000000097 0.000000498 -0.000000169 28 6 0.000000023 0.000000041 -0.000000170 29 6 -0.000000041 0.000000775 -0.000000052 30 6 0.000000048 0.000000546 -0.000000014 31 6 -0.000000105 0.000000813 0.000000062 32 1 0.000000160 -0.000000447 -0.000000675 33 1 -0.000000035 -0.000000449 0.000000423 34 1 0.000000061 -0.000000785 0.000000201 35 1 0.000000031 0.000000592 -0.000000724 36 1 0.000000115 0.000000421 -0.000000890 37 1 0.000000142 0.000000216 -0.000001243 38 1 -0.000000100 0.000000397 0.000000467 39 1 -0.000000094 0.000000785 0.000000168 40 1 0.000000050 -0.000000676 -0.000000300 41 1 -0.000000093 0.000000876 0.000000072 42 1 -0.000000044 -0.000001035 0.000000983 43 1 0.000000188 -0.000001028 -0.000000515 44 1 -0.000000248 0.000000260 0.000001790 45 1 0.000000093 -0.000000564 -0.000000488 46 1 -0.000000053 0.000000654 -0.000000073 47 1 0.000000017 -0.000000103 -0.000000295 48 1 -0.000000105 0.000001148 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000495 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 0.000000039 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= 1.27D-11 DEPred=-8.81D-12 R=-1.45D+00 Trust test=-1.45D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.53672573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01444 D103 0.00506 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.669547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735715 2.573461 2 9 0 -3.567716 -1.080804 1.756220 3 9 0 -7.015165 -1.102650 -1.407337 4 8 0 -0.869541 0.254837 -1.276628 5 7 0 -2.101413 2.039940 0.701060 6 7 0 1.542116 -1.029970 0.243576 7 7 0 -1.792106 2.733225 -0.416285 8 7 0 -3.458185 3.759792 0.705546 9 7 0 8.625536 0.996969 -1.659497 10 6 0 -1.554068 -0.222829 -0.148141 11 6 0 -0.890935 -1.577609 0.259575 12 6 0 -1.412765 0.801640 1.002534 13 6 0 -3.035296 -0.462273 -0.472183 14 6 0 -0.803686 -2.531194 -0.935097 15 6 0 0.471256 -1.400490 0.875063 16 6 0 -3.968251 -0.876544 0.479094 17 6 0 -3.517113 -0.278010 -1.770392 18 6 0 2.642940 -0.980768 1.068927 19 6 0 -5.306172 -1.098200 0.197456 20 6 0 -4.851310 -0.488157 -2.104650 21 6 0 -3.097133 2.664157 1.352007 22 6 0 2.394492 -1.330954 2.373638 23 6 0 -5.726274 -0.895026 -1.109088 24 6 0 3.935803 -0.567073 0.504064 25 6 0 -2.635848 3.752550 -0.368682 26 6 0 5.120703 -0.612691 1.253613 27 6 0 3.993198 -0.111789 -0.821310 28 6 0 6.326431 -0.211309 0.702662 29 6 0 5.194622 0.291268 -1.382640 30 6 0 6.371500 0.245301 -0.622807 31 6 0 7.614125 0.659709 -1.195126 32 1 0 -1.539168 -2.019392 1.023185 33 1 0 -0.350884 1.020547 1.141934 34 1 0 -1.825746 0.413256 1.933567 35 1 0 -0.142109 -2.116926 -1.697051 36 1 0 -1.792073 -2.691355 -1.373490 37 1 0 -0.407293 -3.498348 -0.614847 38 1 0 -1.043315 1.214373 -1.337373 39 1 0 -2.808358 0.031747 -2.530125 40 1 0 -5.993345 -1.417633 0.971680 41 1 0 -5.213279 -0.341958 -3.116037 42 1 0 -3.514934 2.294115 2.278051 43 1 0 3.077213 -1.367810 3.210359 44 1 0 -2.648509 4.514073 -1.136232 45 1 0 5.108003 -0.972513 2.277380 46 1 0 3.076944 -0.079021 -1.400291 47 1 0 7.237928 -0.251443 1.289562 48 1 0 5.229515 0.643771 -2.408128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623870 4.273436 6.295122 0.000000 5 N 5.083529 3.605891 6.202111 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126953 4.786329 7 N 5.943733 4.734911 6.555644 2.780957 1.350842 8 N 7.164152 4.954521 6.384335 4.786940 2.190603 9 N 9.356669 12.831978 15.783014 9.531728 11.033017 10 C 3.868396 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106754 6.364776 2.391283 3.840160 12 C 3.680464 2.958962 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915308 4.121491 6.391105 2.807659 5.025572 15 C 1.752094 4.146316 7.832277 3.027807 4.299473 16 C 5.225330 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249371 9.971246 4.400667 5.636390 19 C 6.528652 2.335011 2.344363 4.866963 4.513538 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965242 3.795994 6.095391 4.204368 1.343442 22 C 1.713746 5.999309 10.143449 5.147144 5.862901 23 C 7.489791 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624606 11.129420 5.190157 6.579005 25 C 7.083935 5.361427 6.620438 4.022214 2.088780 26 C 4.709848 8.715525 12.433825 6.560316 7.713672 27 C 4.973598 8.046743 11.068391 4.897750 6.640168 28 C 6.084225 9.988000 13.536793 7.477759 8.723341 29 C 6.292201 9.408166 12.289122 6.065199 7.786642 30 C 6.770533 10.305646 13.477213 7.270505 8.761485 31 C 8.196129 11.695016 14.736590 8.493713 9.994611 32 H 2.772039 2.352296 6.060891 3.302977 4.110726 33 H 3.292269 3.891148 7.444420 2.589354 2.073134 34 H 3.408384 2.301766 6.355288 3.353323 2.059409 35 H 4.377549 4.973270 6.953531 2.516182 5.183565 36 H 4.786383 3.942318 5.459471 3.088770 5.175385 37 H 3.819865 4.631928 7.073286 3.839014 5.939216 38 H 5.213671 4.605514 6.405973 0.977034 2.440562 39 H 6.462996 4.493011 4.499415 2.319490 3.869518 40 H 6.929779 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470592 42 H 5.868731 3.415431 6.113241 4.877755 2.132966 43 H 2.449010 6.808228 11.101780 6.192164 6.687862 44 H 8.019490 6.365050 7.119604 4.617957 3.129902 45 H 4.442810 8.692034 12.671436 7.061756 7.970906 46 H 4.898034 7.424193 10.143891 3.962511 5.976710 47 H 6.786612 10.847468 14.530949 8.518961 9.634317 48 H 7.114955 9.884697 12.409020 6.215308 8.084482 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609534 10.634257 12.619149 0.000000 10 C 3.223550 2.977720 4.496188 10.363226 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387109 1.547111 13 C 4.667686 3.429264 4.403602 11.811608 1.535048 14 C 3.024191 5.381472 7.022434 10.093707 2.551651 15 C 1.297229 4.886511 6.488278 8.869278 2.556515 16 C 5.517532 4.309030 4.669803 12.910736 2.578575 17 C 5.497028 3.725156 4.736832 12.209906 2.547212 18 C 1.376750 5.972373 7.734900 6.866382 4.435156 19 C 6.848783 5.234993 5.222384 14.210225 3.868332 20 C 6.832542 4.752537 5.280442 13.565734 3.843193 21 C 6.033061 2.198800 1.322379 12.217596 3.600858 22 C 2.313937 6.467521 7.934234 7.778902 4.814399 23 C 7.394418 5.396467 5.486753 14.486444 4.333887 24 C 2.451910 6.674425 8.569330 5.396371 5.539184 25 C 6.379870 1.324081 1.352869 11.665256 4.125836 26 C 3.741735 7.859430 9.644496 4.833329 6.831506 27 C 2.825745 6.459713 8.534842 4.836369 5.589065 28 C 4.875513 8.708212 10.559752 3.510786 7.926302 29 C 4.210825 7.464004 9.553127 3.513664 6.879905 30 C 5.069505 8.536796 10.523254 2.592375 7.953558 31 C 6.464841 9.663501 11.654146 1.162900 9.269888 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931743 2.727349 4.165239 9.403440 2.158223 34 H 4.035030 3.302301 3.920739 11.067074 2.193609 35 H 2.790004 5.280797 7.162726 9.304265 2.824952 36 H 4.061025 5.508386 6.979658 11.054959 2.766180 37 H 3.260365 6.386676 7.983231 10.143528 3.501704 38 H 3.771065 1.927694 4.060083 9.676658 1.934087 39 H 5.267569 3.577579 4.978972 11.507544 2.704053 40 H 7.580475 6.066834 5.770927 15.048757 4.731674 41 H 7.575996 5.333838 5.874453 13.979522 4.713006 42 H 6.384542 3.228064 2.150396 12.828791 4.008292 43 H 3.357448 7.326752 8.676279 7.751875 5.834318 44 H 7.085310 2.103133 2.148642 11.821502 4.961085 45 H 4.105510 8.282502 9.911859 5.634794 7.129402 46 H 2.441782 5.708296 7.866317 5.657899 4.799462 47 H 5.843155 9.662281 11.438440 3.490120 8.908816 48 H 4.840440 7.591866 9.740672 3.495448 7.202468 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564623 3.644591 1.396942 3.624534 4.915840 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739308 4.810588 2.442033 4.682426 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574176 6.191599 4.755696 2.439139 23 C 5.071456 5.093524 2.798980 5.190298 6.527001 24 C 4.937444 5.543376 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234974 6.569862 6.144495 26 C 6.169195 6.689512 8.337944 6.600719 4.730886 27 C 5.212647 5.777991 7.045881 5.373691 4.116127 28 C 7.358904 7.810962 9.438493 7.674808 5.977202 29 C 6.574464 7.043230 8.314343 6.644267 5.501768 30 C 7.539533 7.971576 9.434572 7.699983 6.305959 31 C 8.913910 9.291641 10.732737 9.006055 7.716909 32 H 1.094751 2.823938 2.626622 2.153542 2.108741 33 H 2.796538 1.093134 3.465573 4.139318 2.570711 34 H 2.763995 1.090055 2.831465 4.235992 3.112287 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939886 40 H 5.154346 5.089975 3.427464 5.639892 6.465346 41 H 5.621765 5.719646 3.427543 5.384586 7.025902 42 H 5.094101 2.876376 3.923202 6.399905 5.613216 43 H 4.949479 5.453522 7.193321 5.796520 3.499384 44 H 6.491990 4.459096 5.035333 7.285575 6.982857 45 H 6.358061 6.877010 8.610096 6.906343 4.863032 46 H 4.554666 5.167844 6.194170 4.613984 3.703123 47 H 8.300482 8.719280 10.425321 8.649504 6.876043 48 H 7.036411 7.468428 8.560275 6.974937 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819227 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749319 4.310696 6.805443 4.513111 4.996268 22 C 6.654344 7.295804 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797606 1.470274 9.262300 9.166513 25 C 4.891067 4.357388 7.234406 5.566051 5.089740 26 C 9.125710 9.157974 2.511752 10.491469 10.523045 27 C 8.103121 7.571866 2.480184 9.406868 8.945051 28 C 10.318575 10.149670 3.780783 11.677296 11.528206 29 C 9.422743 8.738922 3.760231 10.709528 10.101958 30 C 10.458641 9.968725 4.274034 11.783287 11.343954 31 C 11.803158 11.185469 5.703488 13.113489 12.551172 32 H 2.739084 3.840410 4.309393 3.964939 4.806071 33 H 4.138074 4.493651 3.601885 5.471381 5.750681 34 H 2.892992 4.130119 4.760259 4.172762 5.125795 35 H 4.573130 3.844170 4.086317 5.594149 4.999560 36 H 3.385463 2.992914 5.344236 4.165922 3.840262 37 H 4.555325 4.623510 4.298515 5.515393 5.570462 38 H 4.028243 2.921367 4.919086 5.086811 4.241243 39 H 3.350485 1.084195 6.610220 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673529 4.796427 7.078577 4.364082 5.360504 43 H 7.572299 8.335507 2.219037 8.912430 9.585645 44 H 5.780117 4.911281 7.940745 6.351339 5.550898 45 H 9.253185 9.552980 2.745353 10.620590 10.891497 46 H 7.335046 6.607432 2.664309 8.594658 7.969989 47 H 11.252825 11.181902 4.657736 12.619990 12.558917 48 H 9.759422 8.818157 4.628111 10.992008 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867503 0.000000 23 C 5.063315 8.846823 0.000000 24 C 7.786016 2.540563 9.801303 0.000000 25 C 2.087619 7.659417 5.630178 7.912486 0.000000 26 C 8.847613 3.033576 11.104908 1.402817 9.047169 27 C 7.918458 3.774906 9.755225 1.402567 7.686497 28 C 9.873880 4.416549 12.207277 2.425100 9.858114 29 C 9.047767 4.958020 10.988544 2.425083 8.621186 30 C 9.970244 5.223012 12.161125 2.803999 9.669421 31 C 11.190923 6.628981 13.430967 4.233473 10.738279 32 H 4.946819 4.215609 4.831423 5.688060 6.037824 33 H 3.207409 3.818867 6.134439 4.615528 3.868703 34 H 2.649754 4.587630 5.116979 6.016641 4.136122 35 H 6.394347 4.860309 5.746446 4.886339 6.514142 36 H 6.149230 5.780916 4.332972 6.391114 6.576132 37 H 7.005728 4.634506 5.942484 5.357874 7.589636 38 H 3.681414 5.662934 5.141185 5.599648 3.149106 39 H 4.699354 7.278290 3.375277 7.419473 4.306504 40 H 5.019333 8.504635 2.161953 9.976477 6.308736 41 H 5.786036 9.433601 2.144037 9.841824 5.563821 42 H 1.081225 6.933367 5.151054 8.175995 3.147224 43 H 7.604787 1.080540 9.817461 2.949981 8.465618 44 H 3.132855 8.480294 6.223482 8.477132 1.081300 45 H 9.022525 2.738775 11.351465 2.164044 9.449609 46 H 7.295163 4.034305 8.845751 2.145321 6.955656 47 H 10.738627 5.079314 13.199934 3.408909 10.783005 48 H 9.357011 5.899338 11.139333 3.408915 8.699873 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135812 8.077100 7.514724 8.391472 33 H 5.711235 4.899751 6.804187 6.136608 6.993266 34 H 7.054648 6.459499 8.268204 7.765158 8.588254 35 H 6.218226 4.678489 7.157653 5.863356 7.011506 36 H 7.681731 6.358335 8.739058 7.596712 8.708122 37 H 6.509754 5.556593 7.608120 6.806772 7.743837 38 H 6.931558 5.233688 7.778655 6.306031 7.511936 39 H 8.809199 7.014400 9.693005 8.088989 9.378340 40 H 11.146726 10.229911 12.381618 11.560007 12.577644 41 H 11.223115 9.490941 12.155839 10.570243 11.864576 42 H 9.169145 8.471508 10.276743 9.657557 10.504960 43 H 2.928295 4.320992 4.264206 5.322744 5.305433 44 H 9.610188 8.100002 10.308264 8.911088 9.992326 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308636 3.266091 0.000000 34 H 9.947896 2.613179 1.780647 0.000000 35 H 8.253532 3.059570 4.236408 4.734748 0.000000 36 H 9.986892 2.501909 4.709841 4.536119 1.776806 37 H 9.053690 2.480242 4.848698 4.879249 1.774771 38 H 8.676357 4.034271 2.581471 3.457317 3.469740 39 H 10.526381 4.294651 4.527794 4.586461 3.524158 40 H 13.934621 4.494937 6.149071 4.652555 6.469011 41 H 13.009055 5.783254 6.605272 6.127335 5.557049 42 H 11.772434 4.907614 3.594989 2.551402 6.828957 43 H 6.640987 5.149686 4.662025 5.370419 5.916745 44 H 10.962721 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844988 5.921231 7.079226 6.683522 46 H 4.601503 5.562982 4.407036 5.949229 3.821443 47 H 2.673087 8.957345 7.696091 9.110805 8.177092 48 H 2.675443 8.042476 6.624633 8.287350 6.081236 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679206 2.436521 0.000000 40 H 4.977236 6.168502 6.063166 4.950504 0.000000 41 H 4.501198 6.270267 4.793162 2.503316 4.298257 42 H 6.415365 7.181846 4.510658 5.360608 4.650398 43 H 6.817139 5.595818 6.657949 8.339775 9.342868 44 H 7.260025 8.336292 3.674931 4.696779 7.128559 45 H 7.993393 6.720366 7.462415 9.316084 11.186730 46 H 5.525607 4.944555 4.318954 5.993794 9.470389 47 H 9.725530 8.521653 8.810698 10.751654 13.286371 48 H 7.841954 7.221261 6.389093 8.062063 11.900634 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598374 0.000000 44 H 5.837697 4.163681 9.288341 0.000000 45 H 11.662565 9.220949 2.269542 10.095486 0.000000 46 H 8.469989 7.912953 4.787387 7.344865 4.295206 47 H 13.207954 11.094188 4.716703 11.239940 2.456075 48 H 10.513075 10.057301 6.343994 8.869060 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380776284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3501. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3543 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3501. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3543 236. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000160 -0.000000872 -0.000000602 2 9 0.000000140 -0.000000825 -0.000000264 3 9 0.000000019 0.000000158 -0.000000172 4 8 -0.000000035 0.000000408 0.000000142 5 7 -0.000000149 -0.000000273 0.000000787 6 7 0.000000103 0.000000047 -0.000000380 7 7 -0.000000105 0.000000084 0.000001075 8 7 -0.000000164 -0.000000442 0.000001561 9 7 -0.000000092 0.000001045 0.000000147 10 6 -0.000000002 -0.000000001 -0.000000012 11 6 0.000000089 -0.000000151 -0.000000581 12 6 -0.000000032 -0.000000457 0.000000346 13 6 0.000000029 0.000000015 0.000000026 14 6 0.000000057 0.000000297 -0.000000856 15 6 0.000000091 -0.000000346 -0.000000452 16 6 0.000000047 -0.000000386 -0.000000174 17 6 -0.000000055 0.000000473 -0.000000006 18 6 0.000000117 -0.000000306 -0.000000358 19 6 0.000000022 -0.000000343 -0.000000272 20 6 -0.000000066 0.000000526 -0.000000011 21 6 -0.000000117 -0.000000684 0.000001151 22 6 0.000000110 -0.000000765 -0.000000556 23 6 0.000000041 0.000000118 -0.000000057 24 6 0.000000021 0.000000014 -0.000000313 25 6 -0.000000175 -0.000000100 0.000001473 26 6 0.000000090 -0.000000208 -0.000000337 27 6 0.000000023 0.000000518 -0.000000130 28 6 0.000000034 0.000000093 -0.000000355 29 6 0.000000027 0.000000770 0.000000059 30 6 -0.000000006 0.000000559 -0.000000085 31 6 -0.000000242 0.000000758 0.000000142 32 1 0.000000099 -0.000000462 -0.000000663 33 1 -0.000000021 -0.000000440 0.000000420 34 1 0.000000013 -0.000000819 0.000000265 35 1 0.000000061 0.000000623 -0.000000744 36 1 0.000000080 0.000000405 -0.000000912 37 1 0.000000158 0.000000198 -0.000001242 38 1 -0.000000113 0.000000433 0.000000558 39 1 -0.000000080 0.000000783 0.000000111 40 1 0.000000118 -0.000000657 -0.000000316 41 1 -0.000000068 0.000000885 0.000000053 42 1 -0.000000061 -0.000001012 0.000000988 43 1 0.000000141 -0.000001031 -0.000000578 44 1 -0.000000272 0.000000289 0.000001770 45 1 0.000000112 -0.000000610 -0.000000463 46 1 -0.000000047 0.000000682 -0.000000082 47 1 0.000000029 -0.000000139 -0.000000258 48 1 -0.000000126 0.000001146 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001770 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000034 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 1.05D-11 DEPred=-2.67D-12 R=-3.92D+00 Trust test=-3.92D+00 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.73918128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12353 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13223 D5 -2.78680 -0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D10 -0.99325 0.00000 0.00000 0.00000 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-0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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=-6.338923D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735706 2.573465 2 9 0 -3.567712 -1.080800 1.756223 3 9 0 -7.015165 -1.102659 -1.407330 4 8 0 -0.869541 0.254835 -1.276630 5 7 0 -2.101416 2.039943 0.701052 6 7 0 1.542117 -1.029967 0.243579 7 7 0 -1.792109 2.733224 -0.416296 8 7 0 -3.458188 3.759794 0.705531 9 7 0 8.625537 0.996970 -1.659493 10 6 0 -1.554068 -0.222828 -0.148142 11 6 0 -0.890934 -1.577607 0.259578 12 6 0 -1.412766 0.801644 1.002529 13 6 0 -3.035295 -0.462274 -0.472183 14 6 0 -0.803685 -2.531195 -0.935091 15 6 0 0.471257 -1.400486 0.875066 16 6 0 -3.968249 -0.876544 0.479097 17 6 0 -3.517115 -0.278015 -1.770391 18 6 0 2.642941 -0.980766 1.068930 19 6 0 -5.306170 -1.098202 0.197461 20 6 0 -4.851312 -0.488165 -2.104647 21 6 0 -3.097136 2.664162 1.351996 22 6 0 2.394493 -1.330949 2.373641 23 6 0 -5.726274 -0.895032 -1.109083 24 6 0 3.935804 -0.567073 0.504066 25 6 0 -2.635852 3.752549 -0.368697 26 6 0 5.120710 -0.612728 1.253603 27 6 0 3.993193 -0.111754 -0.821296 28 6 0 6.326438 -0.211346 0.702653 29 6 0 5.194617 0.291304 -1.382626 30 6 0 6.371501 0.245302 -0.622804 31 6 0 7.614126 0.659709 -1.195122 32 1 0 -1.539168 -2.019388 1.023189 33 1 0 -0.350885 1.020553 1.141929 34 1 0 -1.825747 0.413263 1.933564 35 1 0 -0.142108 -2.116928 -1.697046 36 1 0 -1.792072 -2.691358 -1.373484 37 1 0 -0.407291 -3.498348 -0.614839 38 1 0 -1.043316 1.214371 -1.337378 39 1 0 -2.808360 0.031740 -2.530127 40 1 0 -5.993342 -1.417634 0.971686 41 1 0 -5.213281 -0.341969 -3.116035 42 1 0 -3.514936 2.294122 2.278042 43 1 0 3.077213 -1.367801 3.210363 44 1 0 -2.648514 4.514068 -1.136250 45 1 0 5.108015 -0.972582 2.277359 46 1 0 3.076935 -0.078959 -1.400269 47 1 0 7.237940 -0.251509 1.289543 48 1 0 5.229506 0.643835 -2.408104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623871 4.273435 6.295122 0.000000 5 N 5.083531 3.605891 6.202109 2.935192 0.000000 6 N 2.562773 5.329262 8.715381 3.126955 4.786330 7 N 5.943735 4.734911 6.555643 2.780956 1.350842 8 N 7.164153 4.954522 6.384334 4.786940 2.190602 9 N 9.356668 12.831975 15.783016 9.531729 11.033018 10 C 3.868396 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680466 2.958960 6.389106 2.405964 1.448624 13 C 5.015974 2.373148 4.138110 2.419064 2.917139 14 C 3.915308 4.121489 6.391104 2.807659 5.025572 15 C 1.752095 4.146313 7.832276 3.027808 4.299474 16 C 5.225327 1.353957 3.590743 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745428 3.672215 18 C 2.539673 6.249368 9.971246 4.400670 5.636394 19 C 6.528649 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671745 21 C 5.965244 3.795995 6.095390 4.204368 1.343442 22 C 1.713746 5.999306 10.143448 5.147146 5.862906 23 C 7.489789 3.592197 1.339141 4.993808 5.003026 24 C 3.981608 7.624603 11.129421 5.190159 6.579009 25 C 7.083937 5.361427 6.620437 4.022213 2.088780 26 C 4.709848 8.715527 12.433828 6.560325 7.713694 27 C 4.973597 8.046735 11.068391 4.897744 6.640150 28 C 6.084224 9.988001 13.536796 7.477767 8.723360 29 C 6.292200 9.408159 12.289122 6.065194 7.786626 30 C 6.770532 10.305643 13.477215 7.270507 8.761487 31 C 8.196128 11.695013 14.736592 8.493714 9.994612 32 H 2.772039 2.352293 6.060888 3.302977 4.110726 33 H 3.292271 3.891146 7.444419 2.589355 2.073134 34 H 3.408385 2.301764 6.355286 3.353323 2.059409 35 H 4.377550 4.973268 6.953531 2.516182 5.183564 36 H 4.786383 3.942317 5.459470 3.088770 5.175385 37 H 3.819865 4.631926 7.073285 3.839013 5.939216 38 H 5.213672 4.605513 6.405974 0.977034 2.440561 39 H 6.462998 4.493011 4.499415 2.319492 3.869517 40 H 6.929775 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754751 5.470591 42 H 5.868733 3.415432 6.113240 4.877756 2.132966 43 H 2.449011 6.808225 11.101778 6.192166 6.687866 44 H 8.019492 6.365050 7.119603 4.617956 3.129902 45 H 4.442810 8.692039 12.671439 7.061768 7.970943 46 H 4.898033 7.424181 10.143889 3.962496 5.976672 47 H 6.786612 10.847472 14.530953 8.518972 9.634347 48 H 7.114954 9.884687 12.409019 6.215298 8.084453 6 7 8 9 10 6 N 0.000000 7 N 5.070908 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609533 10.634259 12.619150 0.000000 10 C 3.223551 2.977719 4.496188 10.363226 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558390 2.426513 3.608685 10.387109 1.547111 13 C 4.667686 3.429263 4.403602 11.811609 1.535048 14 C 3.024191 5.381472 7.022433 10.093708 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517530 4.309030 4.669803 12.910735 2.578574 17 C 5.497029 3.725155 4.736831 12.209909 2.547212 18 C 1.376749 5.972377 7.734905 6.866381 4.435157 19 C 6.848782 5.234992 5.222384 14.210225 3.868332 20 C 6.832543 4.752535 5.280440 13.565738 3.843193 21 C 6.033062 2.198800 1.322379 12.217596 3.600859 22 C 2.313937 6.467526 7.934238 7.778901 4.814401 23 C 7.394418 5.396466 5.486752 14.486446 4.333887 24 C 2.451910 6.674430 8.569334 5.396371 5.539185 25 C 6.379872 1.324081 1.352869 11.665259 4.125836 26 C 3.741733 7.859455 9.644523 4.833329 6.831513 27 C 2.825747 6.459694 8.534821 4.836368 5.589059 28 C 4.875512 8.708234 10.559776 3.510786 7.926308 29 C 4.210826 7.463987 9.553107 3.513664 6.879900 30 C 5.069505 8.536799 10.523257 2.592375 7.953559 31 C 6.464841 9.663504 11.654148 1.162900 9.269888 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931744 2.727349 4.165239 9.403440 2.158223 34 H 4.035031 3.302301 3.920739 11.067074 2.193609 35 H 2.790004 5.280795 7.162725 9.304267 2.824952 36 H 4.061025 5.508384 6.979657 11.054960 2.766180 37 H 3.260364 6.386675 7.983230 10.143528 3.501704 38 H 3.771066 1.927692 4.060082 9.676660 1.934087 39 H 5.267572 3.577578 4.978971 11.507549 2.704054 40 H 7.580473 6.066834 5.770927 15.048756 4.731673 41 H 7.575998 5.333837 5.874451 13.979527 4.713006 42 H 6.384543 3.228064 2.150396 12.828790 4.008292 43 H 3.357448 7.326756 8.676282 7.751873 5.834319 44 H 7.085312 2.103133 2.148642 11.821505 4.961084 45 H 4.105507 8.282541 9.911905 5.634794 7.129413 46 H 2.441785 5.708254 7.866273 5.657898 4.799448 47 H 5.843153 9.662314 11.438478 3.490120 8.908825 48 H 4.840441 7.591833 9.740634 3.495447 7.202459 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840868 4.487819 17 C 3.564623 3.644590 1.396942 3.624534 4.915841 18 C 3.674173 4.430593 5.906457 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858860 5.824876 20 C 4.739307 4.810588 2.442033 4.682426 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429756 22 C 3.914605 4.574180 6.191600 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190298 6.526999 24 C 4.937444 5.543379 7.039905 5.328386 3.582639 25 C 5.643583 3.476210 4.234973 6.569861 6.144496 26 C 6.169193 6.689529 8.337949 6.600709 4.730885 27 C 5.212649 5.777977 7.045878 5.373703 4.116128 28 C 7.358902 7.810976 9.438498 7.674800 5.977201 29 C 6.574465 7.043218 8.314340 6.644277 5.501769 30 C 7.539533 7.971577 9.434573 7.699984 6.305959 31 C 8.913910 9.291641 10.732738 9.006055 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831464 4.235992 3.112287 35 H 2.163327 4.173769 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404579 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154343 5.089973 3.427464 5.639890 6.465343 41 H 5.621765 5.719645 3.427543 5.384586 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613216 43 H 4.949479 5.453524 7.193321 5.796520 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982858 45 H 6.358057 6.877038 8.610104 6.906324 4.863030 46 H 4.554670 5.167815 6.194161 4.614007 3.703126 47 H 8.300480 8.719302 10.425328 8.649491 6.876041 48 H 7.036414 7.468406 8.560269 6.974953 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310695 6.805447 4.513111 4.996267 22 C 6.654342 7.295806 1.373546 8.005632 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797609 1.470274 9.262299 9.166516 25 C 4.891067 4.357386 7.234411 5.566050 5.089738 26 C 9.125713 9.157980 2.511752 10.491471 10.523050 27 C 8.103116 7.571865 2.480184 9.406864 8.945051 28 C 10.318578 10.149676 3.780782 11.677299 11.528211 29 C 9.422738 8.738922 3.760231 10.709525 10.101959 30 C 10.458641 9.968728 4.274034 11.783287 11.343957 31 C 11.803157 11.185472 5.703488 13.113489 12.551175 32 H 2.739081 3.840409 4.309393 3.964936 4.806069 33 H 4.138073 4.493651 3.601889 5.471380 5.750680 34 H 2.892990 4.130118 4.760261 4.172760 5.125794 35 H 4.573129 3.844171 4.086317 5.594148 4.999561 36 H 3.385462 2.992914 5.344235 4.165922 3.840262 37 H 4.555323 4.623510 4.298513 5.515392 5.570462 38 H 4.028243 2.921369 4.919089 5.086811 4.241245 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673530 4.796427 7.078580 4.364082 5.360503 43 H 7.572297 8.335508 2.219036 8.912428 9.585645 44 H 5.780116 4.911279 7.940751 6.351338 5.550896 45 H 9.253191 9.552987 2.745352 10.620594 10.891502 46 H 7.335037 6.607428 2.664310 8.594652 7.969987 47 H 11.252830 11.181910 4.657736 12.619994 12.558923 48 H 9.759415 8.818155 4.628111 10.992003 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063314 8.846822 0.000000 24 C 7.786020 2.540563 9.801304 0.000000 25 C 2.087619 7.659422 5.630177 7.912491 0.000000 26 C 8.847637 3.033577 11.104911 1.402816 9.047196 27 C 7.918438 3.774904 9.755224 1.402566 7.686476 28 C 9.873901 4.416549 12.207280 2.425100 9.858139 29 C 9.047749 4.958018 10.988543 2.425083 8.621167 30 C 9.970246 5.223011 12.161127 2.803999 9.669425 31 C 11.190924 6.628979 13.430968 4.233473 10.738282 32 H 4.946819 4.215609 4.831420 5.688060 6.037824 33 H 3.207408 3.818872 6.134438 4.615532 3.868703 34 H 2.649754 4.587633 5.116977 6.016643 4.136121 35 H 6.394347 4.860309 5.746446 4.886339 6.514141 36 H 6.149230 5.780916 4.332972 6.391114 6.576131 37 H 7.005728 4.634504 5.942483 5.357872 7.589635 38 H 3.681413 5.662936 5.141186 5.599651 3.149105 39 H 4.699353 7.278292 3.375277 7.419478 4.306502 40 H 5.019333 8.504632 2.161953 9.976475 6.308736 41 H 5.786035 9.433602 2.144037 9.841827 5.563819 42 H 1.081225 6.933370 5.151053 8.175998 3.147224 43 H 7.604790 1.080540 9.817459 2.949981 8.465622 44 H 3.132855 8.480300 6.223481 8.477138 1.081300 45 H 9.022566 2.738777 11.351468 2.164044 9.449653 46 H 7.295123 4.034303 8.845748 2.145321 6.955611 47 H 10.738661 5.079315 13.199939 3.408909 10.783043 48 H 9.356978 5.899336 11.139331 3.408914 8.699836 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721030 2.453248 2.454568 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711255 4.899733 6.804203 6.136593 6.993267 34 H 7.054664 6.459486 8.268216 7.765147 8.588254 35 H 6.218216 4.678502 7.157645 5.863368 7.011507 36 H 7.681721 6.358345 8.739050 7.596721 8.708123 37 H 6.509737 5.556609 7.608106 6.806786 7.743836 38 H 6.931572 5.233676 7.778667 6.306022 7.511939 39 H 8.809206 7.014401 9.693012 8.088991 9.378344 40 H 11.146726 10.229906 12.381619 11.560003 12.577643 41 H 11.223120 9.490943 12.155844 10.570246 11.864581 42 H 9.169168 8.471489 10.276763 9.657540 10.504961 43 H 2.928297 4.320989 4.264207 5.322741 5.305431 44 H 9.610218 8.099981 10.308291 8.911068 9.992331 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308636 3.266092 0.000000 34 H 9.947896 2.613179 1.780647 0.000000 35 H 8.253534 3.059570 4.236409 4.734748 0.000000 36 H 9.986893 2.501908 4.709842 4.536119 1.776806 37 H 9.053690 2.480242 4.848699 4.879250 1.774771 38 H 8.676358 4.034271 2.581470 3.457316 3.469739 39 H 10.526386 4.294651 4.527795 4.586461 3.524159 40 H 13.934619 4.494934 6.149070 4.652552 6.469009 41 H 13.009060 5.783253 6.605272 6.127333 5.557050 42 H 11.772434 4.907615 3.594989 2.551402 6.828957 43 H 6.640985 5.149686 4.662028 5.370421 5.916746 44 H 10.962725 6.969927 4.761706 5.188189 7.111025 45 H 4.582913 6.844983 5.921265 7.079253 6.683504 46 H 4.601502 5.562986 4.407000 5.949203 3.821470 47 H 2.673087 8.957342 7.696116 9.110824 8.177079 48 H 2.675442 8.042479 6.624607 8.287330 6.081255 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679206 2.436523 0.000000 40 H 4.977235 6.168500 6.063166 4.950504 0.000000 41 H 4.501198 6.270267 4.793164 2.503316 4.298257 42 H 6.415366 7.181847 4.510657 5.360607 4.650398 43 H 6.817139 5.595817 6.657951 8.339778 9.342865 44 H 7.260024 8.336291 3.674931 4.696777 7.128559 45 H 7.993375 6.720335 7.462437 9.316092 11.186732 46 H 5.525628 4.944588 4.318926 5.993791 9.470382 47 H 9.725517 8.521631 8.810716 10.751663 13.286373 48 H 7.841971 7.221285 6.389074 8.062062 11.900628 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478928 7.598376 0.000000 44 H 5.837695 4.163681 9.288346 0.000000 45 H 11.662569 9.220989 2.269549 10.095533 0.000000 46 H 8.469989 7.912916 4.787383 7.344819 4.295206 47 H 13.207960 11.094220 4.716705 11.239981 2.456076 48 H 10.513077 10.057270 6.343990 8.869020 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381469203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2299 1765. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3133 1895. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000153 -0.000000984 -0.000000641 2 9 0.000000060 -0.000000835 -0.000000266 3 9 0.000000049 0.000000174 -0.000000159 4 8 -0.000000066 0.000000421 0.000000164 5 7 0.000000030 -0.000000441 0.000000875 6 7 0.000000088 -0.000000063 -0.000000410 7 7 -0.000000217 0.000000044 0.000001116 8 7 -0.000000200 -0.000000420 0.000001490 9 7 -0.000000068 0.000001050 0.000000139 10 6 0.000000017 -0.000000044 0.000000008 11 6 0.000000068 -0.000000136 -0.000000474 12 6 -0.000000013 -0.000000438 0.000000419 13 6 0.000000034 0.000000020 -0.000000047 14 6 0.000000134 0.000000298 -0.000000876 15 6 0.000000025 -0.000000274 -0.000000491 16 6 -0.000000024 -0.000000395 -0.000000154 17 6 -0.000000056 0.000000471 0.000000016 18 6 0.000000109 -0.000000236 -0.000000425 19 6 0.000000113 -0.000000335 -0.000000190 20 6 -0.000000048 0.000000520 0.000000006 21 6 -0.000000126 -0.000000628 0.000001073 22 6 0.000000127 -0.000000723 -0.000000541 23 6 -0.000000038 0.000000102 -0.000000151 24 6 -0.000000011 0.000000001 -0.000000294 25 6 -0.000000204 0.000000067 0.000001510 26 6 0.000000015 -0.000000228 -0.000000312 27 6 -0.000000018 0.000000494 -0.000000119 28 6 0.000000069 0.000000046 -0.000000166 29 6 -0.000000121 0.000000756 -0.000000027 30 6 -0.000000047 0.000000553 -0.000000084 31 6 -0.000000035 0.000000831 0.000000049 32 1 0.000000143 -0.000000449 -0.000000671 33 1 -0.000000024 -0.000000453 0.000000418 34 1 0.000000052 -0.000000796 0.000000217 35 1 0.000000054 0.000000611 -0.000000746 36 1 0.000000092 0.000000417 -0.000000898 37 1 0.000000151 0.000000203 -0.000001237 38 1 -0.000000118 0.000000445 0.000000477 39 1 -0.000000060 0.000000800 0.000000122 40 1 0.000000088 -0.000000660 -0.000000330 41 1 -0.000000081 0.000000881 0.000000062 42 1 -0.000000041 -0.000001033 0.000000984 43 1 0.000000167 -0.000001031 -0.000000536 44 1 -0.000000256 0.000000278 0.000001777 45 1 0.000000107 -0.000000571 -0.000000463 46 1 -0.000000033 0.000000654 -0.000000071 47 1 0.000000055 -0.000000105 -0.000000262 48 1 -0.000000097 0.000001140 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000493 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 0.000000026 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 2.59D-11 DEPred=-6.34D-12 R=-4.09D+00 Trust test=-4.09D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-9.10525185D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 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 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.604186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735715 2.573462 2 9 0 -3.567715 -1.080800 1.756222 3 9 0 -7.015166 -1.102653 -1.407333 4 8 0 -0.869541 0.254835 -1.276630 5 7 0 -2.101412 2.039941 0.701056 6 7 0 1.542116 -1.029969 0.243577 7 7 0 -1.792106 2.733224 -0.416290 8 7 0 -3.458184 3.759793 0.705539 9 7 0 8.625535 0.996973 -1.659494 10 6 0 -1.554068 -0.222829 -0.148141 11 6 0 -0.890935 -1.577609 0.259576 12 6 0 -1.412764 0.801641 1.002531 13 6 0 -3.035296 -0.462273 -0.472183 14 6 0 -0.803686 -2.531195 -0.935095 15 6 0 0.471256 -1.400490 0.875064 16 6 0 -3.968251 -0.876543 0.479096 17 6 0 -3.517114 -0.278013 -1.770391 18 6 0 2.642940 -0.980768 1.068928 19 6 0 -5.306172 -1.098199 0.197459 20 6 0 -4.851311 -0.488160 -2.104648 21 6 0 -3.097132 2.664159 1.352002 22 6 0 2.394492 -1.330955 2.373639 23 6 0 -5.726275 -0.895028 -1.109085 24 6 0 3.935803 -0.567073 0.504065 25 6 0 -2.635848 3.752550 -0.368688 26 6 0 5.120705 -0.612705 1.253609 27 6 0 3.993195 -0.111774 -0.821304 28 6 0 6.326433 -0.211322 0.702659 29 6 0 5.194619 0.291284 -1.382634 30 6 0 6.371500 0.245303 -0.622805 31 6 0 7.614125 0.659712 -1.195123 32 1 0 -1.539169 -2.019391 1.023186 33 1 0 -0.350883 1.020549 1.141930 34 1 0 -1.825745 0.413259 1.933566 35 1 0 -0.142109 -2.116928 -1.697049 36 1 0 -1.792073 -2.691357 -1.373488 37 1 0 -0.407294 -3.498349 -0.614844 38 1 0 -1.043316 1.214371 -1.337377 39 1 0 -2.808359 0.031742 -2.530126 40 1 0 -5.993345 -1.417631 0.971684 41 1 0 -5.213280 -0.341964 -3.116036 42 1 0 -3.514932 2.294118 2.278047 43 1 0 3.077213 -1.367809 3.210360 44 1 0 -2.648509 4.514071 -1.136240 45 1 0 5.108008 -0.972540 2.277372 46 1 0 3.076940 -0.078996 -1.400282 47 1 0 7.237932 -0.251468 1.289555 48 1 0 5.229511 0.643798 -2.408118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623871 4.273436 6.295122 0.000000 5 N 5.083531 3.605891 6.202111 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126954 4.786328 7 N 5.943736 4.734911 6.555644 2.780957 1.350842 8 N 7.164154 4.954520 6.384334 4.786940 2.190603 9 N 9.356668 12.831976 15.783014 9.531728 11.033013 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106754 6.364776 2.391283 3.840160 12 C 3.680467 2.958961 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915307 4.121491 6.391105 2.807659 5.025572 15 C 1.752094 4.146315 7.832277 3.027808 4.299473 16 C 5.225330 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249370 9.971246 4.400669 5.636391 19 C 6.528652 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134265 4.671747 21 C 5.965245 3.795993 6.095391 4.204368 1.343442 22 C 1.713746 5.999308 10.143448 5.147146 5.862903 23 C 7.489791 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624604 11.129420 5.190158 6.579004 25 C 7.083938 5.361426 6.620438 4.022214 2.088780 26 C 4.709848 8.715526 12.433826 6.560320 7.713678 27 C 4.973598 8.046739 11.068391 4.897748 6.640158 28 C 6.084225 9.988000 13.536794 7.477762 8.723346 29 C 6.292201 9.408163 12.289122 6.065196 7.786632 30 C 6.770533 10.305645 13.477213 7.270506 8.761482 31 C 8.196128 11.695014 14.736590 8.493713 9.994608 32 H 2.772039 2.352296 6.060889 3.302977 4.110726 33 H 3.292272 3.891148 7.444420 2.589354 2.073134 34 H 3.408385 2.301766 6.355288 3.353323 2.059409 35 H 4.377548 4.973271 6.953532 2.516182 5.183565 36 H 4.786383 3.942320 5.459471 3.088769 5.175385 37 H 3.819863 4.631928 7.073286 3.839013 5.939216 38 H 5.213673 4.605513 6.405972 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319491 3.869519 40 H 6.929778 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868733 3.415430 6.113241 4.877755 2.132966 43 H 2.449010 6.808227 11.101779 6.192166 6.687864 44 H 8.019493 6.365050 7.119604 4.617956 3.129902 45 H 4.442810 8.692036 12.671437 7.061761 7.970919 46 H 4.898034 7.424188 10.143891 3.962505 5.976692 47 H 6.786612 10.847469 14.530951 8.518966 9.634326 48 H 7.114955 9.884693 12.409019 6.215303 8.084467 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609534 10.634254 12.619146 0.000000 10 C 3.223550 2.977720 4.496188 10.363225 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387106 1.547111 13 C 4.667686 3.429263 4.403602 11.811608 1.535048 14 C 3.024192 5.381472 7.022434 10.093708 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517531 4.309030 4.669802 12.910735 2.578575 17 C 5.497028 3.725156 4.736832 12.209907 2.547212 18 C 1.376750 5.972374 7.734901 6.866381 4.435156 19 C 6.848783 5.234993 5.222384 14.210224 3.868332 20 C 6.832542 4.752537 5.280442 13.565735 3.843193 21 C 6.033060 2.198800 1.322379 12.217592 3.600858 22 C 2.313937 6.467523 7.934236 7.778901 4.814400 23 C 7.394418 5.396468 5.486752 14.486444 4.333887 24 C 2.451910 6.674425 8.569329 5.396371 5.539184 25 C 6.379870 1.324081 1.352869 11.665253 4.125836 26 C 3.741734 7.859438 9.644505 4.833329 6.831509 27 C 2.825746 6.459703 8.534831 4.836368 5.589061 28 C 4.875513 8.708219 10.559758 3.510786 7.926303 29 C 4.210825 7.463994 9.553116 3.513664 6.879902 30 C 5.069505 8.536794 10.523252 2.592375 7.953557 31 C 6.464841 9.663499 11.654143 1.162900 9.269887 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931741 2.727349 4.165239 9.403436 2.158223 34 H 4.035029 3.302301 3.920739 11.067071 2.193609 35 H 2.790004 5.280796 7.162726 9.304267 2.824952 36 H 4.061025 5.508385 6.979657 11.054960 2.766180 37 H 3.260365 6.386676 7.983230 10.143531 3.501704 38 H 3.771066 1.927693 4.060082 9.676658 1.934087 39 H 5.267570 3.577580 4.978972 11.507546 2.704053 40 H 7.580474 6.066834 5.770926 15.048756 4.731674 41 H 7.575997 5.333839 5.874453 13.979524 4.713006 42 H 6.384541 3.228064 2.150396 12.828787 4.008292 43 H 3.357448 7.326754 8.676281 7.751874 5.834318 44 H 7.085309 2.103133 2.148642 11.821499 4.961084 45 H 4.105509 8.282516 9.911876 5.634794 7.129406 46 H 2.441783 5.708277 7.866297 5.657898 4.799456 47 H 5.843155 9.662292 11.438453 3.490120 8.908819 48 H 4.840440 7.591849 9.740653 3.495447 7.202463 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840870 4.487820 17 C 3.564623 3.644591 1.396942 3.624534 4.915840 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167719 21 C 4.904416 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574178 6.191600 4.755696 2.439139 23 C 5.071456 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543375 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234974 6.569862 6.144496 26 C 6.169195 6.689517 8.337946 6.600716 4.730886 27 C 5.212648 5.777983 7.045879 5.373697 4.116127 28 C 7.358903 7.810965 9.438495 7.674806 5.977201 29 C 6.574464 7.043222 8.314341 6.644272 5.501768 30 C 7.539533 7.971573 9.434572 7.699984 6.305959 31 C 8.913910 9.291638 10.732737 9.006056 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465573 4.139318 2.570711 34 H 2.763995 1.090055 2.831465 4.235992 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939887 40 H 5.154345 5.089975 3.427464 5.639892 6.465345 41 H 5.621765 5.719646 3.427543 5.384585 7.025903 42 H 5.094100 2.876376 3.923201 6.399905 5.613215 43 H 4.949479 5.453523 7.193321 5.796519 3.499384 44 H 6.491990 4.459096 5.035333 7.285575 6.982858 45 H 6.358060 6.877019 8.610099 6.906336 4.863031 46 H 4.554667 5.167830 6.194166 4.613993 3.703124 47 H 8.300481 8.719287 10.425323 8.649500 6.876042 48 H 7.036412 7.468417 8.560272 6.974944 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749318 4.310696 6.805444 4.513111 4.996268 22 C 6.654343 7.295805 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262299 9.166514 25 C 4.891067 4.357388 7.234407 5.566050 5.089740 26 C 9.125711 9.157976 2.511752 10.491469 10.523047 27 C 8.103119 7.571866 2.480184 9.406866 8.945051 28 C 10.318576 10.149672 3.780782 11.677297 11.528208 29 C 9.422740 8.738921 3.760231 10.709527 10.101958 30 C 10.458641 9.968726 4.274034 11.783286 11.343955 31 C 11.803157 11.185470 5.703488 13.113489 12.551173 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601885 5.471381 5.750681 34 H 2.892992 4.130119 4.760258 4.172762 5.125796 35 H 4.573131 3.844171 4.086317 5.594150 4.999561 36 H 3.385464 2.992913 5.344236 4.165923 3.840262 37 H 4.555325 4.623509 4.298515 5.515393 5.570462 38 H 4.028242 2.921368 4.919088 5.086810 4.241244 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673529 4.796427 7.078577 4.364081 5.360504 43 H 7.572298 8.335508 2.219037 8.912429 9.585645 44 H 5.780116 4.911281 7.940747 6.351338 5.550898 45 H 9.253187 9.552983 2.745353 10.620591 10.891499 46 H 7.335043 6.607430 2.664309 8.594656 7.969988 47 H 11.252826 11.181905 4.657736 12.619991 12.558919 48 H 9.759419 8.818156 4.628111 10.992006 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786015 2.540563 9.801303 0.000000 25 C 2.087619 7.659419 5.630178 7.912486 0.000000 26 C 8.847620 3.033576 11.104909 1.402817 9.047177 27 C 7.918447 3.774905 9.755224 1.402566 7.686486 28 C 9.873886 4.416549 12.207278 2.425100 9.858121 29 C 9.047757 4.958019 10.988543 2.425083 8.621175 30 C 9.970242 5.223012 12.161125 2.803999 9.669419 31 C 11.190919 6.628980 13.430967 4.233473 10.738276 32 H 4.946819 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818869 6.134439 4.615527 3.868703 34 H 2.649754 4.587630 5.116979 6.016640 4.136122 35 H 6.394347 4.860309 5.746447 4.886340 6.514142 36 H 6.149230 5.780916 4.332973 6.391114 6.576132 37 H 7.005728 4.634505 5.942484 5.357874 7.589636 38 H 3.681413 5.662936 5.141185 5.599649 3.149106 39 H 4.699354 7.278291 3.375277 7.419475 4.306504 40 H 5.019333 8.504634 2.161953 9.976476 6.308736 41 H 5.786036 9.433602 2.144037 9.841825 5.563822 42 H 1.081225 6.933368 5.151054 8.175994 3.147224 43 H 7.604788 1.080540 9.817460 2.949981 8.465620 44 H 3.132855 8.480297 6.223482 8.477133 1.081300 45 H 9.022539 2.738776 11.351466 2.164044 9.449625 46 H 7.295144 4.034304 8.845750 2.145321 6.955636 47 H 10.738638 5.079315 13.199936 3.408909 10.783017 48 H 9.356994 5.899337 11.139332 3.408914 8.699855 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135812 8.077099 7.514725 8.391472 33 H 5.711241 4.899741 6.804191 6.136598 6.993263 34 H 7.054652 6.459491 8.268206 7.765151 8.588251 35 H 6.218222 4.678495 7.157651 5.863362 7.011507 36 H 7.681728 6.358339 8.739056 7.596716 8.708124 37 H 6.509749 5.556601 7.608116 6.806779 7.743838 38 H 6.931564 5.233683 7.778659 6.306026 7.511937 39 H 8.809201 7.014400 9.693008 8.088990 9.378341 40 H 11.146726 10.229909 12.381618 11.560005 12.577644 41 H 11.223117 9.490942 12.155841 10.570244 11.864578 42 H 9.169151 8.471498 10.276748 9.657547 10.504957 43 H 2.928296 4.320990 4.264206 5.322743 5.305433 44 H 9.610198 8.099991 10.308272 8.911077 9.992324 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308632 3.266092 0.000000 34 H 9.947893 2.613179 1.780647 0.000000 35 H 8.253534 3.059570 4.236408 4.734748 0.000000 36 H 9.986893 2.501909 4.709841 4.536120 1.776806 37 H 9.053692 2.480242 4.848698 4.879249 1.774771 38 H 8.676356 4.034271 2.581471 3.457317 3.469740 39 H 10.526383 4.294650 4.527794 4.586461 3.524158 40 H 13.934620 4.494936 6.149071 4.652554 6.469011 41 H 13.009057 5.783253 6.605272 6.127335 5.557050 42 H 11.772430 4.907614 3.594989 2.551402 6.828957 43 H 6.640986 5.149686 4.662027 5.370419 5.916745 44 H 10.962718 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844986 5.921243 7.079235 6.683515 46 H 4.601503 5.562983 4.407018 5.949216 3.821454 47 H 2.673087 8.957344 7.696099 9.110810 8.177087 48 H 2.675442 8.042478 6.624619 8.287339 6.081244 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679205 2.436522 0.000000 40 H 4.977237 6.168503 6.063165 4.950504 0.000000 41 H 4.501198 6.270266 4.793163 2.503316 4.298256 42 H 6.415366 7.181846 4.510657 5.360608 4.650397 43 H 6.817139 5.595817 6.657951 8.339777 9.342867 44 H 7.260025 8.336292 3.674931 4.696779 7.128559 45 H 7.993386 6.720355 7.462424 9.316087 11.186731 46 H 5.525616 4.944569 4.318942 5.993793 9.470386 47 H 9.725526 8.521646 8.810705 10.751657 13.286371 48 H 7.841961 7.221272 6.389084 8.062062 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598375 0.000000 44 H 5.837697 4.163681 9.288344 0.000000 45 H 11.662566 9.220962 2.269544 10.095503 0.000000 46 H 8.469989 7.912936 4.787385 7.344845 4.295206 47 H 13.207956 11.094198 4.716704 11.239953 2.456075 48 H 10.513076 10.057285 6.343993 8.869040 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381096369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2506 996. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000097 -0.000000863 -0.000000613 2 9 0.000000139 -0.000000826 -0.000000252 3 9 -0.000000011 0.000000156 -0.000000183 4 8 -0.000000017 0.000000393 0.000000168 5 7 -0.000000192 -0.000000389 0.000000951 6 7 -0.000000077 -0.000000006 -0.000000298 7 7 -0.000000028 0.000000116 0.000000987 8 7 -0.000000052 -0.000000555 0.000001575 9 7 -0.000000137 0.000001031 0.000000167 10 6 -0.000000018 -0.000000041 -0.000000030 11 6 0.000000127 -0.000000160 -0.000000511 12 6 0.000000011 -0.000000534 0.000000325 13 6 -0.000000011 0.000000013 0.000000034 14 6 0.000000074 0.000000318 -0.000000860 15 6 0.000000192 -0.000000305 -0.000000580 16 6 0.000000068 -0.000000361 -0.000000246 17 6 -0.000000028 0.000000472 0.000000041 18 6 0.000000085 -0.000000261 -0.000000511 19 6 0.000000038 -0.000000341 -0.000000259 20 6 -0.000000055 0.000000533 -0.000000028 21 6 -0.000000190 -0.000000532 0.000001082 22 6 0.000000133 -0.000000799 -0.000000474 23 6 0.000000037 0.000000111 -0.000000039 24 6 0.000000025 0.000000018 -0.000000327 25 6 -0.000000329 0.000000011 0.000001509 26 6 0.000000065 -0.000000211 -0.000000329 27 6 0.000000001 0.000000508 -0.000000121 28 6 0.000000041 0.000000061 -0.000000264 29 6 -0.000000062 0.000000767 0.000000018 30 6 -0.000000057 0.000000551 -0.000000083 31 6 -0.000000053 0.000000819 0.000000063 32 1 0.000000119 -0.000000454 -0.000000671 33 1 -0.000000009 -0.000000421 0.000000424 34 1 0.000000012 -0.000000801 0.000000257 35 1 0.000000041 0.000000603 -0.000000730 36 1 0.000000097 0.000000405 -0.000000909 37 1 0.000000151 0.000000212 -0.000001254 38 1 -0.000000111 0.000000450 0.000000539 39 1 -0.000000086 0.000000783 0.000000121 40 1 0.000000110 -0.000000660 -0.000000313 41 1 -0.000000071 0.000000885 0.000000050 42 1 -0.000000031 -0.000001017 0.000000951 43 1 0.000000189 -0.000001036 -0.000000516 44 1 -0.000000256 0.000000269 0.000001775 45 1 0.000000122 -0.000000617 -0.000000451 46 1 -0.000000038 0.000000688 -0.000000074 47 1 0.000000057 -0.000000141 -0.000000253 48 1 -0.000000111 0.000001161 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000495 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 0.000000033 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= -4.37D-11 DEPred=-2.60D-12 R= 1.68D+01 Trust test= 1.68D+01 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.87530582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 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3.13193 D84 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00892 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13419 0.00000 0.00000 0.00001 0.00001 -3.13419 D87 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00174 0.00000 0.00000 0.00000 0.00000 0.00175 D89 -3.03677 0.00000 0.00000 0.00004 0.00004 -3.03673 D90 0.10564 0.00000 0.00000 0.00004 0.00004 0.10568 D91 0.11070 0.00000 0.00000 0.00004 0.00004 0.11074 D92 -3.03007 0.00000 0.00000 0.00004 0.00004 -3.03003 D93 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00265 0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 -0.00000 0.00000 0.00000 0.00000 -3.13571 D102 0.01445 0.00000 0.00000 0.00001 0.00001 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00001 0.00001 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.570514D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735707 2.573467 2 9 0 -3.567713 -1.080794 1.756225 3 9 0 -7.015166 -1.102660 -1.407328 4 8 0 -0.869541 0.254830 -1.276632 5 7 0 -2.101413 2.039944 0.701046 6 7 0 1.542116 -1.029967 0.243580 7 7 0 -1.792107 2.733222 -0.416304 8 7 0 -3.458185 3.759795 0.705523 9 7 0 8.625534 0.996979 -1.659490 10 6 0 -1.554068 -0.222830 -0.148142 11 6 0 -0.890935 -1.577608 0.259581 12 6 0 -1.412764 0.801645 1.002526 13 6 0 -3.035295 -0.462276 -0.472182 14 6 0 -0.803686 -2.531199 -0.935086 15 6 0 0.471256 -1.400486 0.875068 16 6 0 -3.968249 -0.876542 0.479098 17 6 0 -3.517115 -0.278020 -1.770391 18 6 0 2.642941 -0.980767 1.068930 19 6 0 -5.306171 -1.098200 0.197463 20 6 0 -4.851312 -0.488169 -2.104646 21 6 0 -3.097133 2.664165 1.351990 22 6 0 2.394493 -1.330950 2.373643 23 6 0 -5.726275 -0.895033 -1.109081 24 6 0 3.935803 -0.567073 0.504066 25 6 0 -2.635850 3.752547 -0.368706 26 6 0 5.120713 -0.612748 1.253597 27 6 0 3.993188 -0.111732 -0.821288 28 6 0 6.326440 -0.211364 0.702647 29 6 0 5.194611 0.291329 -1.382617 30 6 0 6.371499 0.245306 -0.622802 31 6 0 7.614124 0.659716 -1.195120 32 1 0 -1.539169 -2.019387 1.023193 33 1 0 -0.350883 1.020554 1.141925 34 1 0 -1.825746 0.413267 1.933562 35 1 0 -0.142109 -2.116935 -1.697042 36 1 0 -1.792073 -2.691363 -1.373479 37 1 0 -0.407293 -3.498351 -0.614832 38 1 0 -1.043315 1.214366 -1.337382 39 1 0 -2.808360 0.031733 -2.530128 40 1 0 -5.993342 -1.417629 0.971690 41 1 0 -5.213282 -0.341976 -3.116034 42 1 0 -3.514932 2.294128 2.278037 43 1 0 3.077214 -1.367800 3.210364 44 1 0 -2.648511 4.514065 -1.136261 45 1 0 5.108021 -0.972621 2.277346 46 1 0 3.076927 -0.078922 -1.400255 47 1 0 7.237946 -0.251543 1.289531 48 1 0 5.229497 0.643877 -2.408089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741263 4.679047 0.000000 4 O 4.623872 4.273435 6.295122 0.000000 5 N 5.083533 3.605890 6.202109 2.935192 0.000000 6 N 2.562773 5.329261 8.715380 3.126954 4.786328 7 N 5.943738 4.734910 6.555643 2.780956 1.350842 8 N 7.164156 4.954521 6.384334 4.786940 2.190602 9 N 9.356667 12.831973 15.783015 9.531727 11.033010 10 C 3.868398 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391284 3.840160 12 C 3.680468 2.958960 6.389106 2.405964 1.448624 13 C 5.015975 2.373148 4.138110 2.419064 2.917139 14 C 3.915306 4.121489 6.391105 2.807659 5.025572 15 C 1.752094 4.146313 7.832276 3.027808 4.299473 16 C 5.225328 1.353957 3.590743 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249367 9.971245 4.400669 5.636393 19 C 6.528650 2.335011 2.344363 4.866963 4.513536 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965246 3.795994 6.095390 4.204368 1.343442 22 C 1.713746 5.999307 10.143448 5.147147 5.862907 23 C 7.489790 3.592197 1.339141 4.993808 5.003026 24 C 3.981608 7.624602 11.129420 5.190158 6.579006 25 C 7.083940 5.361426 6.620436 4.022213 2.088780 26 C 4.709848 8.715529 12.433828 6.560327 7.713702 27 C 4.973597 8.046730 11.068389 4.897738 6.640133 28 C 6.084224 9.988003 13.536796 7.477769 8.723365 29 C 6.292200 9.408154 12.289120 6.065188 7.786609 30 C 6.770532 10.305641 13.477214 7.270505 8.761481 31 C 8.196127 11.695011 14.736591 8.493712 9.994605 32 H 2.772038 2.352293 6.060888 3.302977 4.110726 33 H 3.292274 3.891146 7.444420 2.589355 2.073134 34 H 3.408387 2.301764 6.355286 3.353323 2.059409 35 H 4.377548 4.973269 6.953531 2.516182 5.183564 36 H 4.786382 3.942318 5.459471 3.088769 5.175385 37 H 3.819862 4.631926 7.073286 3.839013 5.939216 38 H 5.213674 4.605513 6.405974 0.977035 2.440562 39 H 6.462998 4.493011 4.499416 2.319492 3.869518 40 H 6.929775 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754751 5.470591 42 H 5.868735 3.415432 6.113241 4.877756 2.132966 43 H 2.449011 6.808226 11.101779 6.192167 6.687867 44 H 8.019495 6.365050 7.119603 4.617956 3.129902 45 H 4.442809 8.692044 12.671440 7.061773 7.970961 46 H 4.898033 7.424173 10.143886 3.962484 5.976643 47 H 6.786612 10.847475 14.530954 8.518976 9.634358 48 H 7.114953 9.884680 12.409016 6.215289 8.084428 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609534 10.634251 12.619140 0.000000 10 C 3.223549 2.977719 4.496188 10.363223 0.000000 11 C 2.493973 4.455579 5.939488 10.043631 1.562500 12 C 3.558387 2.426513 3.608685 10.387103 1.547111 13 C 4.667685 3.429262 4.403602 11.811607 1.535048 14 C 3.024192 5.381472 7.022434 10.093711 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556515 16 C 5.517530 4.309029 4.669803 12.910733 2.578574 17 C 5.497028 3.725155 4.736832 12.209908 2.547212 18 C 1.376749 5.972376 7.734903 6.866381 4.435157 19 C 6.848782 5.234992 5.222384 14.210223 3.868332 20 C 6.832542 4.752535 5.280441 13.565737 3.843193 21 C 6.033060 2.198800 1.322378 12.217587 3.600859 22 C 2.313937 6.467527 7.934239 7.778900 4.814401 23 C 7.394417 5.396466 5.486752 14.486445 4.333887 24 C 2.451910 6.674427 8.569331 5.396371 5.539184 25 C 6.379870 1.324081 1.352869 11.665249 4.125836 26 C 3.741733 7.859463 9.644533 4.833329 6.831516 27 C 2.825748 6.459676 8.534801 4.836368 5.589053 28 C 4.875512 8.708240 10.559782 3.510786 7.926309 29 C 4.210827 7.463969 9.553087 3.513664 6.879895 30 C 5.069505 8.536793 10.523249 2.592375 7.953557 31 C 6.464841 9.663496 11.654139 1.162900 9.269886 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931741 2.727349 4.165239 9.403433 2.158223 34 H 4.035029 3.302301 3.920739 11.067068 2.193609 35 H 2.790005 5.280796 7.162725 9.304270 2.824952 36 H 4.061026 5.508384 6.979657 11.054963 2.766180 37 H 3.260366 6.386675 7.983230 10.143534 3.501704 38 H 3.771065 1.927693 4.060082 9.676655 1.934087 39 H 5.267571 3.577578 4.978971 11.507547 2.704053 40 H 7.580472 6.066833 5.770926 15.048754 4.731673 41 H 7.575997 5.333837 5.874452 13.979526 4.713006 42 H 6.384541 3.228064 2.150396 12.828782 4.008293 43 H 3.357448 7.326757 8.676283 7.751872 5.834319 44 H 7.085309 2.103133 2.148642 11.821495 4.961084 45 H 4.105505 8.282559 9.911926 5.634794 7.129418 46 H 2.441788 5.708223 7.866240 5.657898 4.799438 47 H 5.843153 9.662326 11.438493 3.490120 8.908829 48 H 4.840443 7.591805 9.740603 3.495447 7.202450 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900890 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840868 4.487819 17 C 3.564623 3.644590 1.396942 3.624534 4.915841 18 C 3.674172 4.430592 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858860 5.824876 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574181 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190298 6.526999 24 C 4.937444 5.543376 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234973 6.569861 6.144496 26 C 6.169192 6.689534 8.337951 6.600704 4.730884 27 C 5.212650 5.777964 7.045873 5.373711 4.116129 28 C 7.358902 7.810979 9.438499 7.674797 5.977200 29 C 6.574466 7.043205 8.314335 6.644285 5.501769 30 C 7.539533 7.971572 9.434572 7.699986 6.305959 31 C 8.913910 9.291636 10.732737 9.006058 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093135 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163327 4.173768 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404579 2.743662 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154344 5.089973 3.427464 5.639891 6.465343 41 H 5.621765 5.719645 3.427543 5.384586 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613216 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982858 45 H 6.358054 6.877050 8.610108 6.906313 4.863028 46 H 4.554672 5.167793 6.194153 4.614022 3.703127 47 H 8.300478 8.719309 10.425331 8.649485 6.876041 48 H 7.036416 7.468388 8.560263 6.974966 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997601 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749319 4.310696 6.805446 4.513111 4.996267 22 C 6.654343 7.295806 1.373546 8.005633 8.559617 23 C 2.369242 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797608 1.470274 9.262298 9.166515 25 C 4.891066 4.357387 7.234410 5.566050 5.089738 26 C 9.125715 9.157981 2.511751 10.491472 10.523051 27 C 8.103112 7.571862 2.480184 9.406861 8.945048 28 C 10.318579 10.149676 3.780782 11.677299 11.528211 29 C 9.422734 8.738918 3.760231 10.709522 10.101956 30 C 10.458639 9.968727 4.274034 11.783285 11.343956 31 C 11.803155 11.185471 5.703488 13.113488 12.551174 32 H 2.739081 3.840409 4.309392 3.964936 4.806069 33 H 4.138073 4.493651 3.601888 5.471380 5.750681 34 H 2.892991 4.130118 4.760260 4.172760 5.125794 35 H 4.573129 3.844171 4.086317 5.594149 4.999561 36 H 3.385463 2.992914 5.344235 4.165922 3.840262 37 H 4.555324 4.623510 4.298513 5.515392 5.570462 38 H 4.028243 2.921369 4.919088 5.086811 4.241245 39 H 3.350485 1.084195 6.610223 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673530 4.796427 7.078578 4.364082 5.360503 43 H 7.572298 8.335509 2.219037 8.912429 9.585645 44 H 5.780116 4.911280 7.940750 6.351338 5.550896 45 H 9.253195 9.552990 2.745352 10.620596 10.891504 46 H 7.335031 6.607422 2.664310 8.594647 7.969982 47 H 11.252832 11.181912 4.657736 12.619996 12.558924 48 H 9.759409 8.818150 4.628111 10.991998 10.148710 21 22 23 24 25 21 C 0.000000 22 C 6.867508 0.000000 23 C 5.063314 8.846822 0.000000 24 C 7.786017 2.540563 9.801303 0.000000 25 C 2.087619 7.659423 5.630176 7.912488 0.000000 26 C 8.847645 3.033577 11.104912 1.402816 9.047206 27 C 7.918420 3.774904 9.755221 1.402566 7.686457 28 C 9.873907 4.416549 12.207281 2.425100 9.858145 29 C 9.047731 4.958017 10.988541 2.425083 8.621146 30 C 9.970239 5.223011 12.161126 2.803999 9.669418 31 C 11.190916 6.628979 13.430967 4.233473 10.738274 32 H 4.946819 4.215609 4.831420 5.688060 6.037824 33 H 3.207408 3.818873 6.134438 4.615529 3.868703 34 H 2.649754 4.587633 5.116977 6.016641 4.136121 35 H 6.394347 4.860308 5.746446 4.886340 6.514141 36 H 6.149230 5.780915 4.332972 6.391114 6.576131 37 H 7.005728 4.634503 5.942484 5.357873 7.589636 38 H 3.681414 5.662938 5.141186 5.599649 3.149105 39 H 4.699354 7.278293 3.375277 7.419477 4.306503 40 H 5.019333 8.504633 2.161953 9.976475 6.308735 41 H 5.786036 9.433603 2.144037 9.841826 5.563820 42 H 1.081225 6.933371 5.151054 8.175995 3.147224 43 H 7.604791 1.080540 9.817460 2.949980 8.465623 44 H 3.132855 8.480301 6.223480 8.477136 1.081300 45 H 9.022585 2.738778 11.351470 2.164044 9.449674 46 H 7.295093 4.034302 8.845743 2.145321 6.955578 47 H 10.738673 5.079315 13.199941 3.408909 10.783057 48 H 9.356950 5.899335 11.139327 3.408914 8.699804 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810708 6.135815 8.077097 7.514727 8.391472 33 H 5.711262 4.899717 6.804207 6.136578 6.993261 34 H 7.054668 6.459474 8.268219 7.765135 8.588250 35 H 6.218211 4.678511 7.157642 5.863376 7.011510 36 H 7.681717 6.358353 8.739047 7.596729 8.708125 37 H 6.509730 5.556622 7.608101 6.806798 7.743840 38 H 6.931577 5.233665 7.778671 6.306011 7.511935 39 H 8.809207 7.014397 9.693013 8.088988 9.378343 40 H 11.146728 10.229903 12.381620 11.560000 12.577642 41 H 11.223121 9.490940 12.155845 10.570243 11.864580 42 H 9.169175 8.471472 10.276768 9.657522 10.504954 43 H 2.928298 4.320987 4.264207 5.322739 5.305430 44 H 9.610228 8.099961 10.308298 8.911047 9.992323 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308630 3.266093 0.000000 34 H 9.947890 2.613179 1.780647 0.000000 35 H 8.253537 3.059570 4.236408 4.734748 0.000000 36 H 9.986895 2.501908 4.709842 4.536119 1.776806 37 H 9.053695 2.480242 4.848699 4.879249 1.774771 38 H 8.676354 4.034271 2.581470 3.457316 3.469739 39 H 10.526385 4.294650 4.527795 4.586461 3.524159 40 H 13.934618 4.494934 6.149070 4.652552 6.469010 41 H 13.009060 5.783253 6.605272 6.127333 5.557050 42 H 11.772426 4.907615 3.594989 2.551402 6.828958 43 H 6.640983 5.149686 4.662030 5.370422 5.916745 44 H 10.962716 6.969927 4.761706 5.188189 7.111025 45 H 4.582914 6.844980 5.921281 7.079265 6.683493 46 H 4.601503 5.562989 4.406973 5.949184 3.821488 47 H 2.673087 8.957340 7.696125 9.110831 8.177072 48 H 2.675442 8.042482 6.624586 8.287314 6.081268 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679206 2.436523 0.000000 40 H 4.977236 6.168501 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793164 2.503316 4.298257 42 H 6.415366 7.181847 4.510658 5.360608 4.650398 43 H 6.817139 5.595816 6.657952 8.339779 9.342865 44 H 7.260024 8.336292 3.674931 4.696777 7.128558 45 H 7.993365 6.720320 7.462447 9.316094 11.186735 46 H 5.525642 4.944611 4.318905 5.993785 9.470377 47 H 9.725512 8.521622 8.810723 10.751665 13.286375 48 H 7.841982 7.221304 6.389057 8.062057 11.900624 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478928 7.598377 0.000000 44 H 5.837695 4.163680 9.288347 0.000000 45 H 11.662570 9.221007 2.269552 10.095555 0.000000 46 H 8.469985 7.912888 4.787381 7.344785 4.295206 47 H 13.207961 11.094231 4.716706 11.239996 2.456076 48 H 10.513074 10.057244 6.343988 8.868986 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382625518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2534 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2366 1750. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000245 -0.000000998 -0.000000609 2 9 0.000000066 -0.000000843 -0.000000241 3 9 0.000000070 0.000000174 -0.000000147 4 8 -0.000000078 0.000000454 0.000000153 5 7 0.000000132 -0.000000413 0.000000732 6 7 0.000000176 -0.000000015 -0.000000477 7 7 -0.000000336 0.000000039 0.000001235 8 7 -0.000000284 -0.000000271 0.000001416 9 7 -0.000000054 0.000001053 0.000000139 10 6 0.000000026 0.000000020 0.000000002 11 6 0.000000042 -0.000000125 -0.000000540 12 6 -0.000000045 -0.000000360 0.000000440 13 6 0.000000072 0.000000027 -0.000000103 14 6 0.000000117 0.000000291 -0.000000874 15 6 0.000000003 -0.000000283 -0.000000445 16 6 0.000000041 -0.000000399 -0.000000085 17 6 -0.000000101 0.000000467 -0.000000036 18 6 0.000000077 -0.000000312 -0.000000264 19 6 0.000000041 -0.000000352 -0.000000191 20 6 -0.000000001 0.000000528 0.000000028 21 6 -0.000000052 -0.000000755 0.000001102 22 6 0.000000126 -0.000000689 -0.000000583 23 6 -0.000000060 0.000000122 -0.000000240 24 6 0.000000052 -0.000000010 -0.000000219 25 6 -0.000000086 -0.000000012 0.000001480 26 6 0.000000096 -0.000000203 -0.000000356 27 6 -0.000000039 0.000000496 -0.000000128 28 6 0.000000009 0.000000060 -0.000000237 29 6 -0.000000007 0.000000771 -0.000000016 30 6 0.000000009 0.000000535 -0.000000003 31 6 -0.000000176 0.000000790 0.000000093 32 1 0.000000114 -0.000000462 -0.000000651 33 1 -0.000000044 -0.000000475 0.000000411 34 1 0.000000050 -0.000000812 0.000000239 35 1 0.000000070 0.000000627 -0.000000758 36 1 0.000000076 0.000000415 -0.000000902 37 1 0.000000161 0.000000183 -0.000001228 38 1 -0.000000119 0.000000396 0.000000495 39 1 -0.000000076 0.000000791 0.000000139 40 1 0.000000075 -0.000000668 -0.000000304 41 1 -0.000000077 0.000000878 0.000000082 42 1 -0.000000081 -0.000001051 0.000001056 43 1 0.000000101 -0.000001028 -0.000000613 44 1 -0.000000270 0.000000286 0.000001787 45 1 0.000000099 -0.000000553 -0.000000499 46 1 -0.000000058 0.000000648 -0.000000096 47 1 0.000000005 -0.000000098 -0.000000287 48 1 -0.000000108 0.000001136 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000495 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 0.000000036 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 3.46D-11 DEPred=-8.57D-12 R=-4.03D+00 Trust test=-4.03D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.64945320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04193 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 -0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.12352 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 -0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99325 0.00000 0.00000 -0.00000 -0.00000 -0.99325 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0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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 0.000018 0.000004 NO Predicted change in Energy=-5.898567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735717 2.573462 2 9 0 -3.567715 -1.080798 1.756223 3 9 0 -7.015166 -1.102653 -1.407332 4 8 0 -0.869541 0.254833 -1.276630 5 7 0 -2.101411 2.039942 0.701054 6 7 0 1.542116 -1.029969 0.243578 7 7 0 -1.792104 2.733223 -0.416293 8 7 0 -3.458183 3.759794 0.705535 9 7 0 8.625533 0.996978 -1.659493 10 6 0 -1.554068 -0.222830 -0.148141 11 6 0 -0.890935 -1.577609 0.259577 12 6 0 -1.412763 0.801642 1.002530 13 6 0 -3.035296 -0.462274 -0.472182 14 6 0 -0.803687 -2.531197 -0.935093 15 6 0 0.471256 -1.400490 0.875065 16 6 0 -3.968251 -0.876542 0.479097 17 6 0 -3.517114 -0.278015 -1.770391 18 6 0 2.642940 -0.980769 1.068929 19 6 0 -5.306172 -1.098198 0.197460 20 6 0 -4.851311 -0.488162 -2.104648 21 6 0 -3.097131 2.664161 1.351998 22 6 0 2.394493 -1.330956 2.373639 23 6 0 -5.726275 -0.895028 -1.109085 24 6 0 3.935802 -0.567073 0.504065 25 6 0 -2.635846 3.752549 -0.368693 26 6 0 5.120707 -0.612714 1.253607 27 6 0 3.993193 -0.111765 -0.821300 28 6 0 6.326434 -0.211330 0.702656 29 6 0 5.194616 0.291295 -1.382630 30 6 0 6.371498 0.245306 -0.622805 31 6 0 7.614123 0.659715 -1.195122 32 1 0 -1.539169 -2.019390 1.023188 33 1 0 -0.350882 1.020549 1.141929 34 1 0 -1.825744 0.413261 1.933565 35 1 0 -0.142110 -2.116931 -1.697047 36 1 0 -1.792074 -2.691359 -1.373486 37 1 0 -0.407295 -3.498350 -0.614841 38 1 0 -1.043315 1.214369 -1.337378 39 1 0 -2.808359 0.031739 -2.530126 40 1 0 -5.993345 -1.417629 0.971685 41 1 0 -5.213280 -0.341967 -3.116035 42 1 0 -3.514932 2.294121 2.278044 43 1 0 3.077213 -1.367811 3.210360 44 1 0 -2.648506 4.514069 -1.136245 45 1 0 5.108010 -0.972556 2.277367 46 1 0 3.076936 -0.078981 -1.400276 47 1 0 7.237934 -0.251481 1.289550 48 1 0 5.229506 0.643816 -2.408112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623872 4.273436 6.295122 0.000000 5 N 5.083534 3.605891 6.202111 2.935192 0.000000 6 N 2.562773 5.329264 8.715380 3.126954 4.786327 7 N 5.943738 4.734911 6.555645 2.780956 1.350842 8 N 7.164157 4.954520 6.384334 4.786940 2.190603 9 N 9.356668 12.831975 15.783013 9.531726 11.033009 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106754 6.364776 2.391283 3.840160 12 C 3.680469 2.958961 6.389108 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121491 6.391105 2.807659 5.025572 15 C 1.752094 4.146315 7.832276 3.027809 4.299473 16 C 5.225331 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249370 9.971246 4.400669 5.636390 19 C 6.528652 2.335011 2.344363 4.866963 4.513538 20 C 7.397162 4.111588 2.355019 4.134265 4.671748 21 C 5.965247 3.795993 6.095391 4.204367 1.343442 22 C 1.713746 5.999309 10.143448 5.147146 5.862904 23 C 7.489791 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624604 11.129420 5.190157 6.579003 25 C 7.083941 5.361426 6.620438 4.022213 2.088780 26 C 4.709848 8.715527 12.433826 6.560321 7.713681 27 C 4.973597 8.046737 11.068390 4.897744 6.640151 28 C 6.084225 9.988001 13.536794 7.477763 8.723347 29 C 6.292200 9.408161 12.289120 6.065193 7.786624 30 C 6.770533 10.305644 13.477212 7.270504 8.761479 31 C 8.196128 11.695013 14.736589 8.493711 9.994604 32 H 2.772039 2.352296 6.060889 3.302977 4.110726 33 H 3.292274 3.891148 7.444420 2.589354 2.073134 34 H 3.408388 2.301765 6.355288 3.353323 2.059409 35 H 4.377548 4.973271 6.953531 2.516182 5.183565 36 H 4.786382 3.942320 5.459471 3.088769 5.175385 37 H 3.819861 4.631929 7.073286 3.839014 5.939216 38 H 5.213675 4.605513 6.405972 0.977034 2.440562 39 H 6.462998 4.493011 4.499415 2.319490 3.869519 40 H 6.929778 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868736 3.415429 6.113240 4.877755 2.132966 43 H 2.449010 6.808228 11.101779 6.192167 6.687865 44 H 8.019495 6.365050 7.119605 4.617956 3.129902 45 H 4.442810 8.692038 12.671438 7.061763 7.970926 46 H 4.898033 7.424184 10.143889 3.962500 5.976680 47 H 6.786612 10.847470 14.530951 8.518967 9.634330 48 H 7.114954 9.884690 12.409017 6.215299 8.084456 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939612 2.255696 0.000000 9 N 7.609533 10.634249 12.619140 0.000000 10 C 3.223549 2.977720 4.496188 10.363223 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558387 2.426513 3.608686 10.387103 1.547112 13 C 4.667685 3.429264 4.403601 11.811607 1.535048 14 C 3.024192 5.381472 7.022434 10.093710 2.551651 15 C 1.297229 4.886511 6.488279 8.869277 2.556516 16 C 5.517531 4.309031 4.669802 12.910734 2.578575 17 C 5.497028 3.725157 4.736832 12.209905 2.547212 18 C 1.376750 5.972373 7.734901 6.866381 4.435156 19 C 6.848783 5.234994 5.222384 14.210223 3.868332 20 C 6.832542 4.752538 5.280442 13.565734 3.843193 21 C 6.033059 2.198800 1.322379 12.217587 3.600858 22 C 2.313937 6.467524 7.934237 7.778901 4.814401 23 C 7.394417 5.396468 5.486753 14.486443 4.333887 24 C 2.451910 6.674423 8.569328 5.396371 5.539183 25 C 6.379868 1.324081 1.352869 11.665247 4.125836 26 C 3.741734 7.859441 9.644509 4.833329 6.831509 27 C 2.825746 6.459694 8.534822 4.836368 5.589059 28 C 4.875512 8.708220 10.559761 3.510786 7.926304 29 C 4.210825 7.463986 9.553107 3.513664 6.879900 30 C 5.069505 8.536790 10.523248 2.592375 7.953556 31 C 6.464841 9.663494 11.654138 1.162900 9.269885 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931740 2.727349 4.165240 9.403433 2.158223 34 H 4.035028 3.302301 3.920739 11.067068 2.193609 35 H 2.790005 5.280796 7.162725 9.304268 2.824952 36 H 4.061026 5.508385 6.979657 11.054961 2.766180 37 H 3.260367 6.386676 7.983230 10.143533 3.501704 38 H 3.771065 1.927693 4.060082 9.676655 1.934087 39 H 5.267569 3.577580 4.978972 11.507544 2.704053 40 H 7.580474 6.066834 5.770926 15.048755 4.731674 41 H 7.575996 5.333840 5.874453 13.979522 4.713006 42 H 6.384540 3.228064 2.150396 12.828783 4.008291 43 H 3.357448 7.326755 8.676283 7.751874 5.834319 44 H 7.085308 2.103133 2.148642 11.821493 4.961084 45 H 4.105508 8.282523 9.911885 5.634793 7.129408 46 H 2.441783 5.708263 7.866283 5.657898 4.799451 47 H 5.843154 9.662295 11.438458 3.490120 8.908820 48 H 4.840440 7.591836 9.740639 3.495447 7.202459 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840870 4.487820 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430590 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620228 6.122289 5.429755 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543374 7.039904 5.328388 3.582639 25 C 5.643583 3.476210 4.234974 6.569862 6.144496 26 C 6.169194 6.689519 8.337946 6.600714 4.730886 27 C 5.212648 5.777978 7.045877 5.373700 4.116127 28 C 7.358903 7.810966 9.438495 7.674805 5.977201 29 C 6.574464 7.043217 8.314339 6.644275 5.501768 30 C 7.539533 7.971571 9.434571 7.699986 6.305959 31 C 8.913910 9.291635 10.732736 9.006057 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465573 4.139317 2.570711 34 H 2.763995 1.090055 2.831465 4.235992 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939887 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621765 5.719646 3.427543 5.384585 7.025902 42 H 5.094100 2.876376 3.923201 6.399905 5.613216 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035333 7.285575 6.982857 45 H 6.358059 6.877025 8.610101 6.906332 4.863031 46 H 4.554668 5.167821 6.194162 4.614000 3.703124 47 H 8.300481 8.719290 10.425324 8.649498 6.876042 48 H 7.036413 7.468409 8.560269 6.974949 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749318 4.310696 6.805444 4.513111 4.996268 22 C 6.654344 7.295805 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797607 1.470274 9.262299 9.166514 25 C 4.891067 4.357389 7.234407 5.566051 5.089741 26 C 9.125712 9.157976 2.511752 10.491470 10.523047 27 C 8.103117 7.571864 2.480184 9.406865 8.945049 28 C 10.318576 10.149672 3.780782 11.677297 11.528208 29 C 9.422738 8.738920 3.760231 10.709525 10.101956 30 C 10.458640 9.968725 4.274034 11.783286 11.343954 31 C 11.803155 11.185469 5.703488 13.113488 12.551172 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601885 5.471381 5.750681 34 H 2.892992 4.130119 4.760258 4.172762 5.125796 35 H 4.573131 3.844171 4.086317 5.594150 4.999561 36 H 3.385464 2.992913 5.344236 4.165923 3.840261 37 H 4.555325 4.623509 4.298515 5.515393 5.570461 38 H 4.028242 2.921368 4.919088 5.086810 4.241244 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924247 3.399966 1.084112 42 H 3.673528 4.796427 7.078577 4.364081 5.360503 43 H 7.572299 8.335508 2.219037 8.912430 9.585645 44 H 5.780117 4.911282 7.940746 6.351339 5.550899 45 H 9.253189 9.552984 2.745352 10.620593 10.891500 46 H 7.335039 6.607427 2.664309 8.594653 7.969986 47 H 11.252827 11.181905 4.657736 12.619992 12.558919 48 H 9.759416 8.818153 4.628111 10.992003 10.148712 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063315 8.846823 0.000000 24 C 7.786014 2.540563 9.801303 0.000000 25 C 2.087619 7.659420 5.630178 7.912484 0.000000 26 C 8.847624 3.033577 11.104910 1.402816 9.047181 27 C 7.918440 3.774905 9.755223 1.402566 7.686477 28 C 9.873888 4.416549 12.207278 2.425100 9.858122 29 C 9.047749 4.958018 10.988542 2.425083 8.621165 30 C 9.970238 5.223012 12.161125 2.803999 9.669415 31 C 11.190915 6.628980 13.430966 4.233473 10.738271 32 H 4.946819 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818870 6.134439 4.615526 3.868703 34 H 2.649754 4.587631 5.116979 6.016639 4.136122 35 H 6.394347 4.860308 5.746447 4.886340 6.514142 36 H 6.149230 5.780915 4.332972 6.391115 6.576132 37 H 7.005728 4.634504 5.942484 5.357875 7.589636 38 H 3.681413 5.662937 5.141185 5.599648 3.149105 39 H 4.699354 7.278291 3.375277 7.419474 4.306505 40 H 5.019332 8.504635 2.161953 9.976476 6.308736 41 H 5.786036 9.433602 2.144037 9.841824 5.563822 42 H 1.081225 6.933370 5.151053 8.175993 3.147224 43 H 7.604790 1.080540 9.817460 2.949981 8.465622 44 H 3.132855 8.480298 6.223483 8.477131 1.081300 45 H 9.022547 2.738776 11.351467 2.164044 9.449633 46 H 7.295132 4.034304 8.845747 2.145321 6.955621 47 H 10.738643 5.079315 13.199936 3.408909 10.783022 48 H 9.356982 5.899336 11.139329 3.408914 8.699840 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721030 2.453248 2.454568 1.429475 32 H 6.810711 6.135813 8.077099 7.514725 8.391472 33 H 5.711243 4.899734 6.804192 6.136592 6.993260 34 H 7.054654 6.459486 8.268207 7.765146 8.588249 35 H 6.218220 4.678498 7.157649 5.863365 7.011508 36 H 7.681726 6.358343 8.739055 7.596719 8.708125 37 H 6.509746 5.556606 7.608114 6.806785 7.743840 38 H 6.931565 5.233678 7.778660 6.306021 7.511935 39 H 8.809201 7.014398 9.693008 8.088988 9.378340 40 H 11.146726 10.229908 12.381618 11.560004 12.577643 41 H 11.223117 9.490940 12.155841 10.570242 11.864577 42 H 9.169155 8.471491 10.276750 9.657539 10.504954 43 H 2.928296 4.320990 4.264207 5.322742 5.305432 44 H 9.610201 8.099981 10.308273 8.911066 9.992319 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308629 3.266092 0.000000 34 H 9.947890 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236408 4.734748 0.000000 36 H 9.986894 2.501909 4.709841 4.536120 1.776806 37 H 9.053694 2.480242 4.848698 4.879249 1.774771 38 H 8.676354 4.034271 2.581471 3.457317 3.469740 39 H 10.526382 4.294650 4.527795 4.586462 3.524158 40 H 13.934618 4.494936 6.149071 4.652554 6.469011 41 H 13.009056 5.783253 6.605272 6.127335 5.557049 42 H 11.772426 4.907614 3.594990 2.551402 6.828957 43 H 6.640985 5.149686 4.662028 5.370420 5.916745 44 H 10.962713 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844985 5.921249 7.079240 6.683511 46 H 4.601503 5.562984 4.407007 5.949208 3.821461 47 H 2.673087 8.957343 7.696102 9.110813 8.177085 48 H 2.675442 8.042478 6.624610 8.287332 6.081250 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679205 2.436522 0.000000 40 H 4.977237 6.168502 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793163 2.503316 4.298256 42 H 6.415365 7.181846 4.510657 5.360608 4.650396 43 H 6.817139 5.595816 6.657952 8.339777 9.342867 44 H 7.260024 8.336292 3.674931 4.696780 7.128559 45 H 7.993383 6.720349 7.462428 9.316088 11.186732 46 H 5.525621 4.944579 4.318933 5.993790 9.470384 47 H 9.725523 8.521642 8.810707 10.751658 13.286372 48 H 7.841966 7.221281 6.389076 8.062059 11.900629 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598377 0.000000 44 H 5.837698 4.163681 9.288345 0.000000 45 H 11.662567 9.220971 2.269546 10.095512 0.000000 46 H 8.469987 7.912924 4.787384 7.344829 4.295206 47 H 13.207956 11.094203 4.716704 11.239958 2.456075 48 H 10.513073 10.057274 6.343992 8.869024 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381477568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000121 -0.000000835 -0.000000598 2 9 0.000000125 -0.000000819 -0.000000290 3 9 -0.000000041 0.000000153 -0.000000188 4 8 -0.000000036 0.000000417 0.000000177 5 7 -0.000000196 -0.000000260 0.000000797 6 7 0.000000000 0.000000016 -0.000000326 7 7 -0.000000093 0.000000076 0.000001139 8 7 -0.000000137 -0.000000448 0.000001617 9 7 -0.000000166 0.000001022 0.000000180 10 6 -0.000000024 -0.000000036 -0.000000014 11 6 0.000000099 -0.000000158 -0.000000540 12 6 -0.000000013 -0.000000465 0.000000339 13 6 -0.000000046 -0.000000007 -0.000000003 14 6 0.000000066 0.000000313 -0.000000869 15 6 0.000000143 -0.000000345 -0.000000533 16 6 0.000000116 -0.000000359 -0.000000216 17 6 -0.000000007 0.000000476 0.000000076 18 6 0.000000102 -0.000000244 -0.000000431 19 6 0.000000034 -0.000000342 -0.000000252 20 6 -0.000000041 0.000000535 -0.000000031 21 6 -0.000000094 -0.000000725 0.000001145 22 6 0.000000119 -0.000000811 -0.000000551 23 6 0.000000055 0.000000111 -0.000000038 24 6 0.000000024 0.000000011 -0.000000318 25 6 -0.000000198 -0.000000099 0.000001399 26 6 -0.000000017 -0.000000218 -0.000000346 27 6 -0.000000043 0.000000481 -0.000000069 28 6 0.000000004 0.000000000 -0.000000108 29 6 -0.000000218 0.000000769 -0.000000064 30 6 -0.000000124 0.000000522 -0.000000033 31 6 0.000000232 0.000000915 -0.000000072 32 1 0.000000128 -0.000000462 -0.000000661 33 1 -0.000000021 -0.000000435 0.000000427 34 1 0.000000018 -0.000000809 0.000000243 35 1 0.000000047 0.000000608 -0.000000733 36 1 0.000000099 0.000000407 -0.000000906 37 1 0.000000156 0.000000206 -0.000001249 38 1 -0.000000093 0.000000443 0.000000527 39 1 -0.000000089 0.000000780 0.000000124 40 1 0.000000109 -0.000000660 -0.000000310 41 1 -0.000000078 0.000000885 0.000000043 42 1 -0.000000051 -0.000000993 0.000000955 43 1 0.000000178 -0.000001040 -0.000000535 44 1 -0.000000277 0.000000303 0.000001769 45 1 0.000000128 -0.000000613 -0.000000459 46 1 -0.000000018 0.000000691 -0.000000077 47 1 0.000000109 -0.000000133 -0.000000244 48 1 -0.000000092 0.000001175 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001769 RMS 0.000000496 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 0.000000038 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 1.41D-11 DEPred=-5.90D-12 R=-2.39D+00 Trust test=-2.39D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.12319631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.082475D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735710 2.573467 2 9 0 -3.567712 -1.080792 1.756226 3 9 0 -7.015167 -1.102659 -1.407324 4 8 0 -0.869541 0.254828 -1.276634 5 7 0 -2.101411 2.039944 0.701043 6 7 0 1.542115 -1.029968 0.243581 7 7 0 -1.792105 2.733220 -0.416307 8 7 0 -3.458180 3.759797 0.705518 9 7 0 8.625532 0.996986 -1.659488 10 6 0 -1.554068 -0.222831 -0.148143 11 6 0 -0.890935 -1.577609 0.259581 12 6 0 -1.412763 0.801645 1.002524 13 6 0 -3.035295 -0.462276 -0.472182 14 6 0 -0.803687 -2.531201 -0.935085 15 6 0 0.471256 -1.400488 0.875069 16 6 0 -3.968249 -0.876541 0.479100 17 6 0 -3.517115 -0.278022 -1.770391 18 6 0 2.642940 -0.980768 1.068931 19 6 0 -5.306171 -1.098198 0.197465 20 6 0 -4.851313 -0.488171 -2.104645 21 6 0 -3.097129 2.664167 1.351987 22 6 0 2.394493 -1.330953 2.373642 23 6 0 -5.726276 -0.895033 -1.109079 24 6 0 3.935802 -0.567073 0.504067 25 6 0 -2.635846 3.752547 -0.368711 26 6 0 5.120713 -0.612754 1.253595 27 6 0 3.993185 -0.111724 -0.821285 28 6 0 6.326440 -0.211368 0.702646 29 6 0 5.194609 0.291338 -1.382613 30 6 0 6.371498 0.245310 -0.622801 31 6 0 7.614122 0.659722 -1.195118 32 1 0 -1.539169 -2.019387 1.023193 33 1 0 -0.350882 1.020553 1.141923 34 1 0 -1.825744 0.413268 1.933561 35 1 0 -0.142110 -2.116938 -1.697041 36 1 0 -1.792074 -2.691364 -1.373478 37 1 0 -0.407295 -3.498353 -0.614830 38 1 0 -1.043315 1.214363 -1.337385 39 1 0 -2.808361 0.031729 -2.530128 40 1 0 -5.993343 -1.417626 0.971693 41 1 0 -5.213283 -0.341979 -3.116033 42 1 0 -3.514928 2.294132 2.278034 43 1 0 3.077214 -1.367804 3.210363 44 1 0 -2.648507 4.514063 -1.136267 45 1 0 5.108022 -0.972634 2.277342 46 1 0 3.076924 -0.078910 -1.400251 47 1 0 7.237947 -0.251553 1.289529 48 1 0 5.229493 0.643892 -2.408084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623874 4.273435 6.295122 0.000000 5 N 5.083536 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329260 8.715380 3.126953 4.786326 7 N 5.943740 4.734910 6.555644 2.780956 1.350842 8 N 7.164159 4.954522 6.384336 4.786940 2.190602 9 N 9.356667 12.831971 15.783015 9.531726 11.033004 10 C 3.868399 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391284 3.840160 12 C 3.680471 2.958960 6.389106 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121490 6.391105 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027809 4.299473 16 C 5.225328 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249366 9.971245 4.400670 5.636392 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111588 2.355019 4.134266 4.671746 21 C 5.965249 3.795995 6.095392 4.204368 1.343442 22 C 1.713746 5.999306 10.143448 5.147148 5.862908 23 C 7.489789 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624601 11.129420 5.190158 6.579003 25 C 7.083943 5.361427 6.620438 4.022213 2.088780 26 C 4.709848 8.715528 12.433828 6.560328 7.713702 27 C 4.973597 8.046728 11.068388 4.897736 6.640125 28 C 6.084224 9.988002 13.536796 7.477769 8.723364 29 C 6.292199 9.408152 12.289120 6.065186 7.786600 30 C 6.770532 10.305640 13.477214 7.270504 8.761476 31 C 8.196128 11.695009 14.736591 8.493711 9.994600 32 H 2.772038 2.352293 6.060887 3.302977 4.110726 33 H 3.292277 3.891146 7.444420 2.589355 2.073134 34 H 3.408389 2.301763 6.355286 3.353323 2.059409 35 H 4.377547 4.973269 6.953532 2.516182 5.183564 36 H 4.786381 3.942319 5.459472 3.088769 5.175385 37 H 3.819860 4.631927 7.073286 3.839013 5.939216 38 H 5.213676 4.605513 6.405974 0.977035 2.440561 39 H 6.462999 4.493011 4.499416 2.319492 3.869518 40 H 6.929775 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754751 5.470592 42 H 5.868737 3.415433 6.113242 4.877756 2.132966 43 H 2.449011 6.808225 11.101778 6.192168 6.687868 44 H 8.019498 6.365050 7.119604 4.617955 3.129902 45 H 4.442809 8.692044 12.671440 7.061775 7.970964 46 H 4.898033 7.424170 10.143885 3.962480 5.976632 47 H 6.786612 10.847474 14.530955 8.518977 9.634359 48 H 7.114953 9.884677 12.409016 6.215285 8.084416 6 7 8 9 10 6 N 0.000000 7 N 5.070903 0.000000 8 N 6.939610 2.255696 0.000000 9 N 7.609534 10.634245 12.619132 0.000000 10 C 3.223549 2.977719 4.496188 10.363222 0.000000 11 C 2.493973 4.455578 5.939488 10.043631 1.562500 12 C 3.558385 2.426513 3.608685 10.387099 1.547111 13 C 4.667685 3.429263 4.403602 11.811607 1.535048 14 C 3.024193 5.381471 7.022434 10.093713 2.551651 15 C 1.297229 4.886511 6.488278 8.869278 2.556515 16 C 5.517529 4.309030 4.669804 12.910732 2.578574 17 C 5.497028 3.725155 4.736833 12.209908 2.547212 18 C 1.376749 5.972375 7.734902 6.866381 4.435156 19 C 6.848781 5.234993 5.222385 14.210223 3.868332 20 C 6.832542 4.752536 5.280442 13.565737 3.843193 21 C 6.033057 2.198800 1.322379 12.217580 3.600859 22 C 2.313937 6.467529 7.934240 7.778900 4.814402 23 C 7.394417 5.396467 5.486754 14.486445 4.333887 24 C 2.451910 6.674424 8.569327 5.396371 5.539183 25 C 6.379867 1.324081 1.352869 11.665242 4.125836 26 C 3.741732 7.859464 9.644533 4.833329 6.831516 27 C 2.825748 6.459667 8.534791 4.836369 5.589050 28 C 4.875511 8.708239 10.559781 3.510786 7.926309 29 C 4.210827 7.463960 9.553076 3.513664 6.879892 30 C 5.069505 8.536788 10.523242 2.592375 7.953555 31 C 6.464841 9.663490 11.654131 1.162900 9.269885 32 H 3.328823 4.972265 6.097745 10.936931 2.144730 33 H 2.931739 2.727349 4.165239 9.403429 2.158223 34 H 4.035027 3.302301 3.920739 11.067064 2.193609 35 H 2.790006 5.280795 7.162725 9.304272 2.824952 36 H 4.061026 5.508384 6.979658 11.054965 2.766180 37 H 3.260367 6.386675 7.983231 10.143537 3.501704 38 H 3.771064 1.927692 4.060082 9.676653 1.934087 39 H 5.267571 3.577579 4.978972 11.507548 2.704053 40 H 7.580472 6.066834 5.770928 15.048753 4.731673 41 H 7.575998 5.333838 5.874454 13.979527 4.713006 42 H 6.384538 3.228064 2.150396 12.828774 4.008293 43 H 3.357448 7.326759 8.676285 7.751872 5.834320 44 H 7.085307 2.103133 2.148642 11.821487 4.961084 45 H 4.105504 8.282563 9.911930 5.634795 7.129420 46 H 2.441788 5.708210 7.866227 5.657899 4.799434 47 H 5.843152 9.662327 11.438493 3.490121 8.908829 48 H 4.840443 7.591792 9.740588 3.495447 7.202447 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487819 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674172 4.430591 5.906456 4.277752 2.220351 19 C 4.441621 4.406377 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620230 6.122289 5.429755 22 C 3.914605 4.574182 6.191601 4.755694 2.439139 23 C 5.071455 5.093523 2.798980 5.190298 6.526999 24 C 4.937444 5.543374 7.039904 5.328388 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144496 26 C 6.169192 6.689534 8.337951 6.600703 4.730884 27 C 5.212650 5.777958 7.045871 5.373714 4.116129 28 C 7.358901 7.810978 9.438499 7.674797 5.977200 29 C 6.574467 7.043199 8.314333 6.644288 5.501769 30 C 7.539533 7.971568 9.434571 7.699988 6.305959 31 C 8.913911 9.291632 10.732736 9.006060 7.716909 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163327 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154344 5.089973 3.427464 5.639892 6.465343 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876377 3.923203 6.399907 5.613215 43 H 4.949479 5.453526 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982858 45 H 6.358054 6.877053 8.610109 6.906311 4.863027 46 H 4.554673 5.167784 6.194151 4.614027 3.703127 47 H 8.300478 8.719310 10.425331 8.649484 6.876041 48 H 7.036416 7.468380 8.560261 6.974970 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749320 4.310697 6.805444 4.513112 4.996268 22 C 6.654342 7.295806 1.373546 8.005632 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797608 1.470274 9.262298 9.166515 25 C 4.891067 4.357388 7.234409 5.566051 5.089739 26 C 9.125715 9.157981 2.511751 10.491472 10.523051 27 C 8.103110 7.571861 2.480184 9.406860 8.945048 28 C 10.318578 10.149677 3.780782 11.677299 11.528212 29 C 9.422732 8.738918 3.760231 10.709520 10.101956 30 C 10.458638 9.968727 4.274034 11.783285 11.343956 31 C 11.803154 11.185471 5.703488 13.113487 12.551174 32 H 2.739081 3.840408 4.309392 3.964936 4.806068 33 H 4.138073 4.493651 3.601886 5.471380 5.750681 34 H 2.892990 4.130118 4.760259 4.172760 5.125794 35 H 4.573130 3.844172 4.086317 5.594150 4.999562 36 H 3.385464 2.992913 5.344235 4.165923 3.840262 37 H 4.555324 4.623509 4.298513 5.515392 5.570462 38 H 4.028243 2.921369 4.919089 5.086811 4.241245 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673531 4.796428 7.078577 4.364083 5.360505 43 H 7.572297 8.335509 2.219036 8.912428 9.585646 44 H 5.780116 4.911280 7.940749 6.351339 5.550897 45 H 9.253195 9.552991 2.745351 10.620597 10.891505 46 H 7.335028 6.607420 2.664310 8.594645 7.969981 47 H 11.252832 11.181913 4.657736 12.619996 12.558925 48 H 9.759407 8.818149 4.628111 10.991997 10.148709 21 22 23 24 25 21 C 0.000000 22 C 6.867509 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786013 2.540562 9.801303 0.000000 25 C 2.087619 7.659424 5.630178 7.912485 0.000000 26 C 8.847645 3.033577 11.104912 1.402816 9.047206 27 C 7.918411 3.774903 9.755220 1.402566 7.686447 28 C 9.873905 4.416549 12.207281 2.425100 9.858144 29 C 9.047722 4.958017 10.988540 2.425083 8.621136 30 C 9.970233 5.223011 12.161125 2.803999 9.669411 31 C 11.190909 6.628979 13.430967 4.233473 10.738266 32 H 4.946820 4.215609 4.831419 5.688060 6.037824 33 H 3.207408 3.818874 6.134438 4.615526 3.868703 34 H 2.649754 4.587634 5.116977 6.016638 4.136121 35 H 6.394347 4.860308 5.746447 4.886340 6.514141 36 H 6.149231 5.780914 4.332973 6.391115 6.576131 37 H 7.005729 4.634502 5.942484 5.357875 7.589635 38 H 3.681413 5.662939 5.141186 5.599649 3.149105 39 H 4.699354 7.278294 3.375277 7.419477 4.306503 40 H 5.019334 8.504632 2.161953 9.976474 6.308736 41 H 5.786037 9.433603 2.144037 9.841827 5.563821 42 H 1.081225 6.933372 5.151055 8.175992 3.147224 43 H 7.604792 1.080540 9.817460 2.949980 8.465625 44 H 3.132855 8.480303 6.223482 8.477132 1.081300 45 H 9.022589 2.738778 11.351470 2.164044 9.449678 46 H 7.295081 4.034302 8.845742 2.145321 6.955564 47 H 10.738673 5.079316 13.199941 3.408909 10.783058 48 H 9.356938 5.899334 11.139326 3.408914 8.699789 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810708 6.135815 8.077097 7.514727 8.391472 33 H 5.711262 4.899710 6.804206 6.136571 6.993257 34 H 7.054669 6.459468 8.268218 7.765129 8.588246 35 H 6.218209 4.678514 7.157641 5.863380 7.011511 36 H 7.681716 6.358356 8.739047 7.596732 8.708127 37 H 6.509729 5.556627 7.608101 6.806803 7.743843 38 H 6.931578 5.233660 7.778671 6.306006 7.511933 39 H 8.809208 7.014397 9.693014 8.088987 9.378343 40 H 11.146727 10.229902 12.381619 11.559999 12.577641 41 H 11.223121 9.490940 12.155846 10.570243 11.864580 42 H 9.169175 8.471463 10.276766 9.657513 10.504948 43 H 2.928298 4.320986 4.264207 5.322738 5.305430 44 H 9.610228 8.099951 10.308297 8.911036 9.992317 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157455 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308625 3.266093 0.000000 34 H 9.947887 2.613179 1.780647 0.000000 35 H 8.253539 3.059570 4.236408 4.734748 0.000000 36 H 9.986897 2.501909 4.709841 4.536120 1.776806 37 H 9.053698 2.480242 4.848698 4.879250 1.774771 38 H 8.676352 4.034271 2.581471 3.457316 3.469739 39 H 10.526385 4.294650 4.527795 4.586461 3.524159 40 H 13.934617 4.494933 6.149070 4.652552 6.469011 41 H 13.009060 5.783252 6.605272 6.127333 5.557051 42 H 11.772419 4.907616 3.594989 2.551402 6.828958 43 H 6.640983 5.149686 4.662031 5.370422 5.916744 44 H 10.962708 6.969927 4.761706 5.188189 7.111025 45 H 4.582914 6.844979 5.921284 7.079268 6.683490 46 H 4.601503 5.562989 4.406962 5.949176 3.821494 47 H 2.673088 8.957340 7.696126 9.110832 8.177071 48 H 2.675443 8.042482 6.624576 8.287306 6.081273 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679206 2.436524 0.000000 40 H 4.977238 6.168502 6.063166 4.950504 0.000000 41 H 4.501198 6.270266 4.793164 2.503316 4.298257 42 H 6.415368 7.181847 4.510657 5.360609 4.650399 43 H 6.817138 5.595815 6.657954 8.339779 9.342864 44 H 7.260023 8.336291 3.674930 4.696778 7.128559 45 H 7.993363 6.720315 7.462450 9.316096 11.186735 46 H 5.525647 4.944619 4.318897 5.993783 9.470375 47 H 9.725510 8.521620 8.810725 10.751666 13.286375 48 H 7.841987 7.221311 6.389050 8.062056 11.900622 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478928 7.598378 0.000000 44 H 5.837696 4.163681 9.288349 0.000000 45 H 11.662571 9.221011 2.269553 10.095559 0.000000 46 H 8.469985 7.912877 4.787380 7.344770 4.295206 47 H 13.207962 11.094231 4.716706 11.239998 2.456076 48 H 10.513074 10.057232 6.343987 8.868970 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382969377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000217 -0.000001011 -0.000000621 2 9 0.000000082 -0.000000852 -0.000000186 3 9 0.000000081 0.000000175 -0.000000149 4 8 -0.000000067 0.000000425 0.000000160 5 7 0.000000065 -0.000000463 0.000000877 6 7 0.000000076 -0.000000057 -0.000000447 7 7 -0.000000256 0.000000038 0.000001101 8 7 -0.000000225 -0.000000433 0.000001443 9 7 -0.000000078 0.000001045 0.000000147 10 6 0.000000013 -0.000000015 -0.000000012 11 6 0.000000057 -0.000000135 -0.000000517 12 6 -0.000000027 -0.000000433 0.000000409 13 6 0.000000070 0.000000035 -0.000000059 14 6 0.000000120 0.000000296 -0.000000871 15 6 0.000000045 -0.000000246 -0.000000491 16 6 -0.000000018 -0.000000378 -0.000000208 17 6 -0.000000087 0.000000464 -0.000000007 18 6 0.000000071 -0.000000296 -0.000000347 19 6 0.000000057 -0.000000347 -0.000000208 20 6 -0.000000032 0.000000522 0.000000024 21 6 -0.000000119 -0.000000601 0.000001064 22 6 0.000000111 -0.000000700 -0.000000513 23 6 -0.000000045 0.000000114 -0.000000179 24 6 0.000000059 -0.000000002 -0.000000249 25 6 -0.000000176 0.000000109 0.000001545 26 6 0.000000111 -0.000000197 -0.000000345 27 6 0.000000004 0.000000512 -0.000000161 28 6 0.000000045 0.000000093 -0.000000312 29 6 0.000000057 0.000000766 0.000000026 30 6 0.000000009 0.000000551 -0.000000053 31 6 -0.000000261 0.000000760 0.000000140 32 1 0.000000132 -0.000000458 -0.000000660 33 1 -0.000000015 -0.000000455 0.000000413 34 1 0.000000045 -0.000000802 0.000000241 35 1 0.000000059 0.000000617 -0.000000748 36 1 0.000000086 0.000000414 -0.000000902 37 1 0.000000155 0.000000195 -0.000001237 38 1 -0.000000126 0.000000423 0.000000500 39 1 -0.000000066 0.000000799 0.000000126 40 1 0.000000089 -0.000000663 -0.000000318 41 1 -0.000000076 0.000000880 0.000000074 42 1 -0.000000046 -0.000001039 0.000000999 43 1 0.000000138 -0.000001028 -0.000000571 44 1 -0.000000260 0.000000268 0.000001791 45 1 0.000000100 -0.000000562 -0.000000469 46 1 -0.000000062 0.000000647 -0.000000092 47 1 -0.000000001 -0.000000101 -0.000000284 48 1 -0.000000111 0.000001124 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001791 RMS 0.000000494 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 0.000000035 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= -3.46D-11 DEPred=-8.08D-12 R= 4.28D+00 Trust test= 4.28D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.86024486D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 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0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 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D84 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D85 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13419 0.00000 0.00000 -0.00000 -0.00000 -3.13419 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D89 -3.03673 -0.00000 0.00000 -0.00003 -0.00003 -3.03676 D90 0.10569 -0.00000 0.00000 -0.00003 -0.00003 0.10565 D91 0.11074 -0.00000 0.00000 -0.00004 -0.00004 0.11071 D92 -3.03003 -0.00000 0.00000 -0.00003 -0.00003 -3.03006 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D95 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D98 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00000 -0.00000 0.01445 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12796 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00423 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13070 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.976146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735717 2.573463 2 9 0 -3.567715 -1.080796 1.756224 3 9 0 -7.015166 -1.102653 -1.407332 4 8 0 -0.869541 0.254833 -1.276631 5 7 0 -2.101411 2.039942 0.701053 6 7 0 1.542116 -1.029969 0.243578 7 7 0 -1.792104 2.733223 -0.416294 8 7 0 -3.458183 3.759794 0.705533 9 7 0 8.625533 0.996979 -1.659493 10 6 0 -1.554068 -0.222830 -0.148142 11 6 0 -0.890935 -1.577609 0.259577 12 6 0 -1.412762 0.801642 1.002530 13 6 0 -3.035295 -0.462274 -0.472182 14 6 0 -0.803687 -2.531198 -0.935092 15 6 0 0.471256 -1.400490 0.875065 16 6 0 -3.968251 -0.876541 0.479097 17 6 0 -3.517114 -0.278015 -1.770391 18 6 0 2.642940 -0.980769 1.068929 19 6 0 -5.306172 -1.098197 0.197460 20 6 0 -4.851311 -0.488163 -2.104648 21 6 0 -3.097131 2.664161 1.351998 22 6 0 2.394493 -1.330957 2.373640 23 6 0 -5.726275 -0.895028 -1.109084 24 6 0 3.935802 -0.567074 0.504065 25 6 0 -2.635846 3.752549 -0.368694 26 6 0 5.120707 -0.612717 1.253606 27 6 0 3.993192 -0.111762 -0.821299 28 6 0 6.326434 -0.211333 0.702656 29 6 0 5.194615 0.291298 -1.382629 30 6 0 6.371498 0.245306 -0.622804 31 6 0 7.614123 0.659716 -1.195122 32 1 0 -1.539169 -2.019390 1.023189 33 1 0 -0.350882 1.020549 1.141928 34 1 0 -1.825744 0.413262 1.933565 35 1 0 -0.142110 -2.116932 -1.697046 36 1 0 -1.792074 -2.691359 -1.373485 37 1 0 -0.407295 -3.498351 -0.614840 38 1 0 -1.043315 1.214368 -1.337379 39 1 0 -2.808358 0.031738 -2.530126 40 1 0 -5.993345 -1.417627 0.971686 41 1 0 -5.213280 -0.341968 -3.116036 42 1 0 -3.514931 2.294121 2.278043 43 1 0 3.077213 -1.367811 3.210360 44 1 0 -2.648507 4.514069 -1.136247 45 1 0 5.108011 -0.972563 2.277365 46 1 0 3.076935 -0.078976 -1.400274 47 1 0 7.237935 -0.251487 1.289548 48 1 0 5.229505 0.643823 -2.408109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623873 4.273436 6.295121 0.000000 5 N 5.083535 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329264 8.715380 3.126954 4.786327 7 N 5.943739 4.734910 6.555645 2.780957 1.350842 8 N 7.164158 4.954519 6.384334 4.786940 2.190603 9 N 9.356668 12.831975 15.783013 9.531726 11.033008 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840160 12 C 3.680470 2.958961 6.389108 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121492 6.391105 2.807659 5.025572 15 C 1.752094 4.146316 7.832276 3.027809 4.299473 16 C 5.225331 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249370 9.971245 4.400669 5.636390 19 C 6.528653 2.335011 2.344363 4.866963 4.513538 20 C 7.397162 4.111588 2.355019 4.134265 4.671748 21 C 5.965248 3.795992 6.095391 4.204367 1.343442 22 C 1.713746 5.999309 10.143448 5.147147 5.862905 23 C 7.489791 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624604 11.129420 5.190157 6.579002 25 C 7.083942 5.361425 6.620438 4.022213 2.088780 26 C 4.709848 8.715527 12.433826 6.560321 7.713683 27 C 4.973597 8.046737 11.068389 4.897744 6.640148 28 C 6.084225 9.988001 13.536794 7.477763 8.723348 29 C 6.292200 9.408160 12.289120 6.065192 7.786622 30 C 6.770532 10.305644 13.477212 7.270504 8.761478 31 C 8.196128 11.695013 14.736589 8.493711 9.994603 32 H 2.772038 2.352296 6.060889 3.302977 4.110726 33 H 3.292276 3.891148 7.444421 2.589354 2.073134 34 H 3.408388 2.301766 6.355288 3.353323 2.059409 35 H 4.377547 4.973271 6.953531 2.516182 5.183565 36 H 4.786382 3.942321 5.459471 3.088769 5.175385 37 H 3.819861 4.631929 7.073286 3.839014 5.939216 38 H 5.213675 4.605513 6.405972 0.977034 2.440562 39 H 6.462998 4.493011 4.499415 2.319490 3.869520 40 H 6.929779 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470594 42 H 5.868737 3.415428 6.113240 4.877755 2.132966 43 H 2.449010 6.808228 11.101780 6.192167 6.687866 44 H 8.019496 6.365049 7.119604 4.617956 3.129902 45 H 4.442810 8.692039 12.671438 7.061764 7.970929 46 H 4.898033 7.424183 10.143888 3.962498 5.976675 47 H 6.786612 10.847471 14.530951 8.518967 9.634332 48 H 7.114954 9.884689 12.409017 6.215297 8.084452 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939612 2.255696 0.000000 9 N 7.609534 10.634249 12.619139 0.000000 10 C 3.223549 2.977720 4.496188 10.363223 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558386 2.426513 3.608686 10.387102 1.547112 13 C 4.667685 3.429264 4.403601 11.811606 1.535048 14 C 3.024192 5.381472 7.022433 10.093710 2.551651 15 C 1.297229 4.886511 6.488279 8.869277 2.556516 16 C 5.517531 4.309030 4.669801 12.910733 2.578575 17 C 5.497027 3.725157 4.736832 12.209905 2.547212 18 C 1.376750 5.972374 7.734901 6.866381 4.435156 19 C 6.848783 5.234993 5.222383 14.210223 3.868332 20 C 6.832541 4.752538 5.280441 13.565734 3.843193 21 C 6.033059 2.198800 1.322379 12.217586 3.600858 22 C 2.313937 6.467525 7.934238 7.778901 4.814401 23 C 7.394417 5.396468 5.486752 14.486443 4.333887 24 C 2.451910 6.674424 8.569328 5.396371 5.539183 25 C 6.379868 1.324081 1.352869 11.665247 4.125836 26 C 3.741734 7.859443 9.644511 4.833329 6.831510 27 C 2.825746 6.459692 8.534820 4.836368 5.589058 28 C 4.875512 8.708221 10.559762 3.510786 7.926304 29 C 4.210825 7.463983 9.553104 3.513664 6.879899 30 C 5.069505 8.536790 10.523247 2.592375 7.953556 31 C 6.464841 9.663493 11.654138 1.162900 9.269885 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931740 2.727349 4.165240 9.403432 2.158223 34 H 4.035028 3.302301 3.920739 11.067067 2.193609 35 H 2.790005 5.280797 7.162725 9.304269 2.824952 36 H 4.061026 5.508385 6.979657 11.054962 2.766180 37 H 3.260367 6.386676 7.983230 10.143534 3.501704 38 H 3.771065 1.927693 4.060082 9.676655 1.934087 39 H 5.267569 3.577581 4.978972 11.507544 2.704053 40 H 7.580474 6.066834 5.770924 15.048755 4.731674 41 H 7.575996 5.333840 5.874453 13.979522 4.713006 42 H 6.384540 3.228064 2.150396 12.828781 4.008291 43 H 3.357448 7.326756 8.676283 7.751874 5.834319 44 H 7.085308 2.103133 2.148642 11.821492 4.961084 45 H 4.105508 8.282526 9.911888 5.634794 7.129409 46 H 2.441784 5.708259 7.866278 5.657898 4.799449 47 H 5.843154 9.662298 11.438461 3.490120 8.908821 48 H 4.840441 7.591832 9.740635 3.495447 7.202458 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078118 0.000000 15 C 1.505245 2.900889 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620228 6.122288 5.429755 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543374 7.039904 5.328388 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144496 26 C 6.169194 6.689520 8.337947 6.600713 4.730885 27 C 5.212648 5.777976 7.045877 5.373701 4.116128 28 C 7.358903 7.810967 9.438495 7.674804 5.977201 29 C 6.574465 7.043215 8.314338 6.644276 5.501768 30 C 7.539533 7.971570 9.434571 7.699986 6.305959 31 C 8.913910 9.291635 10.732736 9.006058 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465573 4.139317 2.570711 34 H 2.763995 1.090055 2.831465 4.235992 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639893 6.465346 41 H 5.621764 5.719647 3.427543 5.384585 7.025902 42 H 5.094100 2.876376 3.923200 6.399905 5.613215 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285575 6.982858 45 H 6.358059 6.877027 8.610101 6.906330 4.863031 46 H 4.554668 5.167817 6.194161 4.614002 3.703125 47 H 8.300481 8.719291 10.425325 8.649497 6.876042 48 H 7.036413 7.468406 8.560268 6.974951 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749317 4.310696 6.805444 4.513110 4.996268 22 C 6.654344 7.295805 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797606 1.470274 9.262299 9.166513 25 C 4.891066 4.357389 7.234407 5.566050 5.089741 26 C 9.125712 9.157977 2.511752 10.491470 10.523047 27 C 8.103116 7.571863 2.480184 9.406864 8.945049 28 C 10.318576 10.149672 3.780782 11.677297 11.528208 29 C 9.422738 8.738919 3.760231 10.709524 10.101956 30 C 10.458639 9.968725 4.274034 11.783285 11.343954 31 C 11.803155 11.185468 5.703488 13.113488 12.551171 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601885 5.471381 5.750681 34 H 2.892992 4.130120 4.760258 4.172763 5.125796 35 H 4.573131 3.844170 4.086317 5.594150 4.999560 36 H 3.385465 2.992913 5.344236 4.165923 3.840261 37 H 4.555325 4.623509 4.298515 5.515393 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673528 4.796427 7.078577 4.364080 5.360503 43 H 7.572299 8.335508 2.219036 8.912430 9.585645 44 H 5.780116 4.911282 7.940747 6.351338 5.550898 45 H 9.253190 9.552984 2.745352 10.620593 10.891500 46 H 7.335038 6.607426 2.664310 8.594652 7.969985 47 H 11.252828 11.181906 4.657736 12.619992 12.558919 48 H 9.759415 8.818153 4.628111 10.992002 10.148711 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063314 8.846823 0.000000 24 C 7.786014 2.540563 9.801303 0.000000 25 C 2.087619 7.659421 5.630178 7.912484 0.000000 26 C 8.847625 3.033577 11.104910 1.402816 9.047183 27 C 7.918437 3.774905 9.755222 1.402566 7.686475 28 C 9.873889 4.416549 12.207278 2.425100 9.858124 29 C 9.047746 4.958018 10.988541 2.425083 8.621163 30 C 9.970238 5.223012 12.161124 2.803999 9.669414 31 C 11.190915 6.628980 13.430966 4.233473 10.738271 32 H 4.946818 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818871 6.134439 4.615525 3.868703 34 H 2.649754 4.587631 5.116980 6.016638 4.136122 35 H 6.394347 4.860308 5.746447 4.886340 6.514142 36 H 6.149230 5.780915 4.332972 6.391115 6.576132 37 H 7.005728 4.634503 5.942484 5.357875 7.589636 38 H 3.681413 5.662938 5.141185 5.599649 3.149105 39 H 4.699354 7.278291 3.375277 7.419474 4.306505 40 H 5.019331 8.504635 2.161953 9.976476 6.308735 41 H 5.786037 9.433602 2.144037 9.841824 5.563822 42 H 1.081225 6.933370 5.151053 8.175993 3.147224 43 H 7.604790 1.080540 9.817461 2.949981 8.465622 44 H 3.132855 8.480299 6.223482 8.477131 1.081300 45 H 9.022551 2.738776 11.351467 2.164044 9.449637 46 H 7.295127 4.034304 8.845747 2.145321 6.955617 47 H 10.738645 5.079315 13.199937 3.408909 10.783025 48 H 9.356978 5.899336 11.139329 3.408914 8.699836 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711244 4.899731 6.804193 6.136589 6.993259 34 H 7.054655 6.459484 8.268208 7.765144 8.588248 35 H 6.218220 4.678500 7.157649 5.863367 7.011509 36 H 7.681725 6.358344 8.739054 7.596720 8.708125 37 H 6.509745 5.556608 7.608113 6.806786 7.743841 38 H 6.931567 5.233676 7.778661 6.306020 7.511934 39 H 8.809202 7.014397 9.693008 8.088987 9.378340 40 H 11.146727 10.229907 12.381619 11.560003 12.577643 41 H 11.223117 9.490940 12.155841 10.570242 11.864577 42 H 9.169156 8.471488 10.276751 9.657537 10.504953 43 H 2.928297 4.320990 4.264207 5.322742 5.305432 44 H 9.610204 8.099979 10.308275 8.911064 9.992319 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308628 3.266092 0.000000 34 H 9.947889 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236408 4.734748 0.000000 36 H 9.986894 2.501909 4.709841 4.536120 1.776806 37 H 9.053695 2.480242 4.848698 4.879249 1.774771 38 H 8.676354 4.034271 2.581471 3.457317 3.469740 39 H 10.526381 4.294650 4.527795 4.586462 3.524158 40 H 13.934618 4.494936 6.149071 4.652555 6.469012 41 H 13.009056 5.783253 6.605272 6.127335 5.557049 42 H 11.772425 4.907614 3.594990 2.551402 6.828957 43 H 6.640985 5.149686 4.662029 5.370420 5.916744 44 H 10.962712 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844985 5.921252 7.079242 6.683509 46 H 4.601503 5.562985 4.407002 5.949205 3.821464 47 H 2.673087 8.957343 7.696103 9.110814 8.177084 48 H 2.675442 8.042479 6.624606 8.287329 6.081252 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128244 4.679205 2.436522 0.000000 40 H 4.977238 6.168503 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793162 2.503316 4.298256 42 H 6.415365 7.181845 4.510657 5.360608 4.650396 43 H 6.817138 5.595816 6.657953 8.339777 9.342868 44 H 7.260024 8.336292 3.674931 4.696780 7.128558 45 H 7.993381 6.720346 7.462430 9.316088 11.186733 46 H 5.525624 4.944582 4.318930 5.993789 9.470383 47 H 9.725523 8.521641 8.810709 10.751658 13.286373 48 H 7.841968 7.221283 6.389074 8.062058 11.900628 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598377 0.000000 44 H 5.837698 4.163681 9.288346 0.000000 45 H 11.662567 9.220974 2.269547 10.095516 0.000000 46 H 8.469986 7.912920 4.787384 7.344825 4.295206 47 H 13.207956 11.094205 4.716705 11.239962 2.456076 48 H 10.513073 10.057270 6.343991 8.869020 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381541856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3433 498. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000044 -0.000000830 -0.000000652 2 9 0.000000104 -0.000000801 -0.000000396 3 9 -0.000000096 0.000000146 -0.000000203 4 8 -0.000000047 0.000000473 0.000000161 5 7 -0.000000170 -0.000000177 0.000000650 6 7 -0.000000039 0.000000012 -0.000000236 7 7 -0.000000169 0.000000049 0.000001286 8 7 -0.000000225 -0.000000301 0.000001627 9 7 -0.000000068 0.000001057 0.000000134 10 6 -0.000000024 -0.000000033 0.000000035 11 6 0.000000134 -0.000000150 -0.000000462 12 6 -0.000000002 -0.000000415 0.000000385 13 6 -0.000000100 -0.000000024 -0.000000030 14 6 0.000000072 0.000000306 -0.000000873 15 6 0.000000153 -0.000000362 -0.000000550 16 6 0.000000180 -0.000000376 -0.000000112 17 6 0.000000044 0.000000482 0.000000105 18 6 0.000000173 -0.000000212 -0.000000536 19 6 0.000000067 -0.000000342 -0.000000214 20 6 -0.000000034 0.000000545 -0.000000069 21 6 0.000000016 -0.000000900 0.000001179 22 6 0.000000142 -0.000000811 -0.000000561 23 6 0.000000063 0.000000113 -0.000000040 24 6 -0.000000018 0.000000035 -0.000000400 25 6 -0.000000079 -0.000000211 0.000001308 26 6 -0.000000029 -0.000000224 -0.000000350 27 6 0.000000010 0.000000488 -0.000000047 28 6 0.000000049 0.000000041 -0.000000199 29 6 -0.000000182 0.000000750 0.000000014 30 6 -0.000000049 0.000000565 -0.000000125 31 6 -0.000000076 0.000000807 0.000000079 32 1 0.000000133 -0.000000446 -0.000000691 33 1 -0.000000086 -0.000000448 0.000000424 34 1 0.000000029 -0.000000802 0.000000217 35 1 0.000000041 0.000000601 -0.000000733 36 1 0.000000103 0.000000407 -0.000000908 37 1 0.000000150 0.000000213 -0.000001257 38 1 -0.000000073 0.000000403 0.000000515 39 1 -0.000000106 0.000000772 0.000000130 40 1 0.000000099 -0.000000662 -0.000000310 41 1 -0.000000084 0.000000886 0.000000036 42 1 -0.000000087 -0.000000992 0.000000995 43 1 0.000000204 -0.000001042 -0.000000505 44 1 -0.000000292 0.000000328 0.000001762 45 1 0.000000128 -0.000000616 -0.000000442 46 1 0.000000015 0.000000682 -0.000000055 47 1 0.000000082 -0.000000134 -0.000000238 48 1 -0.000000102 0.000001152 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001762 RMS 0.000000498 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 0.000000044 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 2.32D-11 DEPred=-6.98D-12 R=-3.32D+00 Trust test=-3.32D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.29445609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 -0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 -0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13223 D5 -2.78680 -0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D10 -0.99325 0.00000 0.00000 0.00000 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D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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=-6.531797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735714 2.573465 2 9 0 -3.567711 -1.080792 1.756226 3 9 0 -7.015168 -1.102658 -1.407323 4 8 0 -0.869541 0.254826 -1.276634 5 7 0 -2.101409 2.039944 0.701043 6 7 0 1.542115 -1.029968 0.243580 7 7 0 -1.792102 2.733219 -0.416308 8 7 0 -3.458177 3.759798 0.705518 9 7 0 8.625531 0.996990 -1.659486 10 6 0 -1.554068 -0.222831 -0.148143 11 6 0 -0.890936 -1.577610 0.259580 12 6 0 -1.412762 0.801645 1.002524 13 6 0 -3.035296 -0.462276 -0.472182 14 6 0 -0.803688 -2.531202 -0.935086 15 6 0 0.471255 -1.400489 0.875068 16 6 0 -3.968249 -0.876541 0.479100 17 6 0 -3.517116 -0.278022 -1.770390 18 6 0 2.642940 -0.980770 1.068930 19 6 0 -5.306171 -1.098198 0.197466 20 6 0 -4.851314 -0.488170 -2.104644 21 6 0 -3.097126 2.664168 1.351986 22 6 0 2.394493 -1.330956 2.373641 23 6 0 -5.726276 -0.895032 -1.109078 24 6 0 3.935801 -0.567073 0.504067 25 6 0 -2.635843 3.752547 -0.368712 26 6 0 5.120712 -0.612752 1.253596 27 6 0 3.993185 -0.111726 -0.821285 28 6 0 6.326439 -0.211365 0.702647 29 6 0 5.194608 0.291338 -1.382613 30 6 0 6.371497 0.245312 -0.622800 31 6 0 7.614121 0.659725 -1.195116 32 1 0 -1.539170 -2.019388 1.023193 33 1 0 -0.350881 1.020551 1.141922 34 1 0 -1.825744 0.413268 1.933560 35 1 0 -0.142111 -2.116939 -1.697042 36 1 0 -1.792075 -2.691365 -1.373478 37 1 0 -0.407296 -3.498354 -0.614831 38 1 0 -1.043314 1.214362 -1.337386 39 1 0 -2.808362 0.031729 -2.530128 40 1 0 -5.993342 -1.417625 0.971694 41 1 0 -5.213284 -0.341978 -3.116032 42 1 0 -3.514926 2.294133 2.278034 43 1 0 3.077214 -1.367808 3.210362 44 1 0 -2.648503 4.514063 -1.136268 45 1 0 5.108021 -0.972630 2.277344 46 1 0 3.076924 -0.078914 -1.400252 47 1 0 7.237945 -0.251547 1.289531 48 1 0 5.229493 0.643891 -2.408084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434419 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623874 4.273435 6.295122 0.000000 5 N 5.083537 3.605891 6.202110 2.935191 0.000000 6 N 2.562773 5.329259 8.715380 3.126953 4.786324 7 N 5.943741 4.734911 6.555645 2.780955 1.350842 8 N 7.164160 4.954524 6.384337 4.786940 2.190602 9 N 9.356667 12.831969 15.783015 9.531725 11.033000 10 C 3.868399 2.901290 5.673028 1.403647 2.478074 11 C 2.836042 3.106751 6.364775 2.391283 3.840160 12 C 3.680472 2.958960 6.389106 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915304 4.121489 6.391105 2.807658 5.025572 15 C 1.752094 4.146311 7.832276 3.027809 4.299473 16 C 5.225328 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249366 9.971245 4.400670 5.636391 19 C 6.528650 2.335011 2.344363 4.866963 4.513538 20 C 7.397162 4.111588 2.355019 4.134266 4.671746 21 C 5.965251 3.795996 6.095392 4.204368 1.343442 22 C 1.713746 5.999306 10.143448 5.147149 5.862908 23 C 7.489789 3.592197 1.339142 4.993808 5.003027 24 C 3.981608 7.624599 11.129420 5.190157 6.579001 25 C 7.083944 5.361428 6.620439 4.022212 2.088780 26 C 4.709848 8.715527 12.433828 6.560327 7.713699 27 C 4.973597 8.046727 11.068388 4.897735 6.640124 28 C 6.084224 9.988000 13.536796 7.477768 8.723360 29 C 6.292199 9.408151 12.289119 6.065185 7.786598 30 C 6.770532 10.305638 13.477213 7.270503 8.761472 31 C 8.196127 11.695007 14.736591 8.493710 9.994596 32 H 2.772038 2.352293 6.060887 3.302977 4.110726 33 H 3.292278 3.891145 7.444420 2.589355 2.073134 34 H 3.408391 2.301763 6.355285 3.353323 2.059409 35 H 4.377547 4.973269 6.953533 2.516181 5.183564 36 H 4.786380 3.942319 5.459472 3.088768 5.175385 37 H 3.819859 4.631926 7.073286 3.839013 5.939216 38 H 5.213677 4.605513 6.405974 0.977034 2.440561 39 H 6.462999 4.493011 4.499416 2.319492 3.869518 40 H 6.929774 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754752 5.470592 42 H 5.868739 3.415434 6.113243 4.877756 2.132966 43 H 2.449011 6.808225 11.101778 6.192169 6.687869 44 H 8.019499 6.365051 7.119606 4.617955 3.129902 45 H 4.442809 8.692042 12.671439 7.061774 7.970960 46 H 4.898033 7.424170 10.143885 3.962480 5.976632 47 H 6.786612 10.847472 14.530954 8.518976 9.634354 48 H 7.114953 9.884676 12.409016 6.215285 8.084415 6 7 8 9 10 6 N 0.000000 7 N 5.070901 0.000000 8 N 6.939608 2.255696 0.000000 9 N 7.609534 10.634240 12.619126 0.000000 10 C 3.223548 2.977719 4.496189 10.363221 0.000000 11 C 2.493973 4.455578 5.939488 10.043631 1.562500 12 C 3.558384 2.426513 3.608685 10.387097 1.547111 13 C 4.667684 3.429263 4.403603 11.811605 1.535048 14 C 3.024194 5.381471 7.022434 10.093714 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517528 4.309030 4.669806 12.910731 2.578574 17 C 5.497028 3.725155 4.736833 12.209907 2.547212 18 C 1.376749 5.972374 7.734900 6.866381 4.435156 19 C 6.848781 5.234993 5.222387 14.210221 3.868332 20 C 6.832542 4.752536 5.280443 13.565736 3.843193 21 C 6.033056 2.198800 1.322379 12.217575 3.600859 22 C 2.313937 6.467529 7.934240 7.778900 4.814402 23 C 7.394417 5.396468 5.486755 14.486444 4.333887 24 C 2.451910 6.674422 8.569324 5.396371 5.539182 25 C 6.379865 1.324081 1.352869 11.665236 4.125836 26 C 3.741732 7.859460 9.644528 4.833329 6.831515 27 C 2.825748 6.459665 8.534789 4.836368 5.589050 28 C 4.875511 8.708235 10.559775 3.510786 7.926308 29 C 4.210827 7.463957 9.553073 3.513664 6.879892 30 C 5.069505 8.536784 10.523238 2.592375 7.953554 31 C 6.464841 9.663486 11.654126 1.162900 9.269883 32 H 3.328823 4.972265 6.097746 10.936930 2.144730 33 H 2.931737 2.727349 4.165239 9.403426 2.158223 34 H 4.035026 3.302301 3.920739 11.067062 2.193609 35 H 2.790006 5.280794 7.162725 9.304273 2.824952 36 H 4.061027 5.508384 6.979658 11.054966 2.766180 37 H 3.260368 6.386674 7.983231 10.143539 3.501704 38 H 3.771062 1.927692 4.060082 9.676650 1.934087 39 H 5.267571 3.577578 4.978972 11.507547 2.704054 40 H 7.580471 6.066835 5.770930 15.048752 4.731673 41 H 7.575998 5.333838 5.874454 13.979527 4.713006 42 H 6.384537 3.228064 2.150396 12.828770 4.008293 43 H 3.357448 7.326759 8.676285 7.751872 5.834321 44 H 7.085305 2.103133 2.148642 11.821481 4.961084 45 H 4.105505 8.282559 9.911925 5.634794 7.129418 46 H 2.441788 5.708209 7.866226 5.657898 4.799434 47 H 5.843153 9.662322 11.438487 3.490120 8.908828 48 H 4.840443 7.591790 9.740586 3.495447 7.202446 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163786 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674172 4.430590 5.906456 4.277752 2.220352 19 C 4.441621 4.406377 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620230 6.122289 5.429755 22 C 3.914605 4.574182 6.191601 4.755694 2.439139 23 C 5.071455 5.093523 2.798980 5.190298 6.526999 24 C 4.937444 5.543372 7.039903 5.328388 3.582639 25 C 5.643582 3.476210 4.234974 6.569860 6.144495 26 C 6.169192 6.689532 8.337950 6.600704 4.730884 27 C 5.212650 5.777957 7.045871 5.373714 4.116129 28 C 7.358901 7.810976 9.438498 7.674798 5.977200 29 C 6.574466 7.043197 8.314333 6.644288 5.501769 30 C 7.539533 7.971566 9.434570 7.699989 6.305959 31 C 8.913910 9.291629 10.732735 9.006061 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154343 5.089973 3.427464 5.639891 6.465343 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094102 2.876377 3.923203 6.399907 5.613216 43 H 4.949479 5.453527 7.193322 5.796518 3.499384 44 H 6.491989 4.459096 5.035333 7.285573 6.982857 45 H 6.358054 6.877050 8.610108 6.906312 4.863027 46 H 4.554673 5.167784 6.194151 4.614027 3.703127 47 H 8.300478 8.719307 10.425330 8.649486 6.876041 48 H 7.036416 7.468379 8.560260 6.974970 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749321 4.310697 6.805443 4.513113 4.996269 22 C 6.654342 7.295807 1.373546 8.005632 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910146 7.797608 1.470274 9.262297 9.166515 25 C 4.891068 4.357387 7.234407 5.566052 5.089740 26 C 9.125714 9.157981 2.511751 10.491471 10.523051 27 C 8.103109 7.571861 2.480184 9.406859 8.945048 28 C 10.318577 10.149676 3.780782 11.677298 11.528211 29 C 9.422732 8.738917 3.760230 10.709520 10.101956 30 C 10.458637 9.968726 4.274034 11.783284 11.343956 31 C 11.803153 11.185470 5.703488 13.113486 12.551174 32 H 2.739080 3.840408 4.309392 3.964935 4.806068 33 H 4.138073 4.493651 3.601885 5.471379 5.750681 34 H 2.892990 4.130118 4.760258 4.172760 5.125794 35 H 4.573130 3.844172 4.086317 5.594150 4.999562 36 H 3.385464 2.992914 5.344235 4.165923 3.840262 37 H 4.555324 4.623510 4.298514 5.515392 5.570462 38 H 4.028243 2.921369 4.919088 5.086812 4.241245 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841985 2.166063 8.924249 3.399966 1.084112 42 H 3.673532 4.796428 7.078576 4.364084 5.360505 43 H 7.572297 8.335509 2.219036 8.912428 9.585646 44 H 5.780118 4.911281 7.940747 6.351340 5.550898 45 H 9.253194 9.552990 2.745351 10.620595 10.891504 46 H 7.335028 6.607421 2.664310 8.594645 7.969982 47 H 11.252831 11.181912 4.657736 12.619994 12.558925 48 H 9.759406 8.818149 4.628111 10.991996 10.148709 21 22 23 24 25 21 C 0.000000 22 C 6.867509 0.000000 23 C 5.063316 8.846822 0.000000 24 C 7.786011 2.540562 9.801303 0.000000 25 C 2.087619 7.659424 5.630179 7.912482 0.000000 26 C 8.847641 3.033577 11.104912 1.402816 9.047202 27 C 7.918410 3.774903 9.755220 1.402566 7.686445 28 C 9.873901 4.416549 12.207280 2.425100 9.858138 29 C 9.047719 4.958017 10.988540 2.425083 8.621132 30 C 9.970229 5.223011 12.161125 2.803999 9.669406 31 C 11.190904 6.628979 13.430967 4.233473 10.738261 32 H 4.946820 4.215609 4.831419 5.688060 6.037824 33 H 3.207408 3.818874 6.134438 4.615524 3.868703 34 H 2.649753 4.587635 5.116977 6.016637 4.136121 35 H 6.394347 4.860307 5.746448 4.886341 6.514140 36 H 6.149231 5.780914 4.332973 6.391115 6.576131 37 H 7.005729 4.634501 5.942484 5.357876 7.589635 38 H 3.681413 5.662940 5.141187 5.599647 3.149104 39 H 4.699354 7.278294 3.375277 7.419477 4.306503 40 H 5.019335 8.504631 2.161953 9.976473 6.308738 41 H 5.786037 9.433603 2.144037 9.841827 5.563821 42 H 1.081225 6.933372 5.151056 8.175989 3.147224 43 H 7.604792 1.080540 9.817460 2.949980 8.465626 44 H 3.132856 8.480303 6.223483 8.477129 1.081300 45 H 9.022584 2.738778 11.351470 2.164044 9.449673 46 H 7.295081 4.034302 8.845742 2.145321 6.955563 47 H 10.738668 5.079315 13.199940 3.408909 10.783052 48 H 9.356935 5.899334 11.139326 3.408914 8.699787 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810708 6.135815 8.077097 7.514727 8.391472 33 H 5.711259 4.899709 6.804203 6.136569 6.993254 34 H 7.054667 6.459468 8.268216 7.765128 8.588244 35 H 6.218211 4.678515 7.157643 5.863380 7.011512 36 H 7.681717 6.358356 8.739048 7.596732 8.708128 37 H 6.509731 5.556627 7.608103 6.806804 7.743844 38 H 6.931576 5.233660 7.778669 6.306004 7.511931 39 H 8.809207 7.014397 9.693013 8.088987 9.378343 40 H 11.146726 10.229901 12.381618 11.559998 12.577640 41 H 11.223121 9.490941 12.155845 10.570244 11.864580 42 H 9.169171 8.471462 10.276762 9.657511 10.504945 43 H 2.928298 4.320987 4.264207 5.322738 5.305430 44 H 9.610223 8.099948 10.308291 8.911032 9.992312 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157455 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308622 3.266092 0.000000 34 H 9.947885 2.613180 1.780647 0.000000 35 H 8.253540 3.059570 4.236407 4.734748 0.000000 36 H 9.986898 2.501908 4.709841 4.536120 1.776806 37 H 9.053700 2.480242 4.848698 4.879250 1.774771 38 H 8.676350 4.034271 2.581471 3.457316 3.469739 39 H 10.526385 4.294650 4.527796 4.586461 3.524160 40 H 13.934616 4.494933 6.149069 4.652551 6.469011 41 H 13.009060 5.783252 6.605272 6.127333 5.557052 42 H 11.772415 4.907617 3.594988 2.551402 6.828958 43 H 6.640983 5.149686 4.662032 5.370424 5.916744 44 H 10.962702 6.969927 4.761706 5.188189 7.111024 45 H 4.582914 6.844979 5.921280 7.079265 6.683492 46 H 4.601502 5.562989 4.406963 5.949176 3.821494 47 H 2.673087 8.957340 7.696122 9.110829 8.177073 48 H 2.675442 8.042482 6.624575 8.287306 6.081273 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679206 2.436524 0.000000 40 H 4.977238 6.168501 6.063166 4.950504 0.000000 41 H 4.501198 6.270267 4.793165 2.503316 4.298257 42 H 6.415368 7.181848 4.510657 5.360609 4.650400 43 H 6.817138 5.595814 6.657955 8.339780 9.342864 44 H 7.260023 8.336291 3.674930 4.696777 7.128561 45 H 7.993364 6.720318 7.462447 9.316095 11.186734 46 H 5.525646 4.944618 4.318897 5.993784 9.470375 47 H 9.725512 8.521623 8.810722 10.751665 13.286373 48 H 7.841987 7.221312 6.389049 8.062056 11.900621 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478929 7.598379 0.000000 44 H 5.837697 4.163681 9.288350 0.000000 45 H 11.662571 9.221006 2.269552 10.095554 0.000000 46 H 8.469985 7.912877 4.787380 7.344770 4.295206 47 H 13.207962 11.094226 4.716706 11.239991 2.456076 48 H 10.513074 10.057230 6.343987 8.868967 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383807771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1625 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3314 2886. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000255 -0.000001012 -0.000000572 2 9 0.000000093 -0.000000865 -0.000000109 3 9 0.000000100 0.000000176 -0.000000141 4 8 -0.000000076 0.000000407 0.000000175 5 7 0.000000010 -0.000000462 0.000000942 6 7 0.000000076 -0.000000079 -0.000000489 7 7 -0.000000207 0.000000027 0.000001021 8 7 -0.000000202 -0.000000530 0.000001460 9 7 -0.000000168 0.000001012 0.000000191 10 6 0.000000005 -0.000000012 -0.000000061 11 6 0.000000042 -0.000000149 -0.000000559 12 6 -0.000000034 -0.000000449 0.000000375 13 6 0.000000080 0.000000049 -0.000000082 14 6 0.000000109 0.000000299 -0.000000878 15 6 0.000000103 -0.000000209 -0.000000515 16 6 -0.000000024 -0.000000358 -0.000000291 17 6 -0.000000098 0.000000458 0.000000014 18 6 -0.000000048 -0.000000303 -0.000000308 19 6 0.000000036 -0.000000351 -0.000000209 20 6 -0.000000016 0.000000520 0.000000044 21 6 -0.000000152 -0.000000525 0.000001061 22 6 0.000000134 -0.000000712 -0.000000465 23 6 -0.000000050 0.000000118 -0.000000202 24 6 0.000000088 -0.000000025 -0.000000159 25 6 -0.000000212 0.000000175 0.000001586 26 6 0.000000178 -0.000000191 -0.000000312 27 6 -0.000000061 0.000000514 -0.000000220 28 6 -0.000000000 0.000000067 -0.000000258 29 6 0.000000067 0.000000783 -0.000000024 30 6 -0.000000007 0.000000526 0.000000011 31 6 -0.000000036 0.000000840 0.000000028 32 1 0.000000127 -0.000000473 -0.000000641 33 1 0.000000027 -0.000000447 0.000000419 34 1 0.000000038 -0.000000808 0.000000258 35 1 0.000000058 0.000000621 -0.000000739 36 1 0.000000086 0.000000413 -0.000000900 37 1 0.000000158 0.000000189 -0.000001229 38 1 -0.000000131 0.000000433 0.000000509 39 1 -0.000000067 0.000000800 0.000000129 40 1 0.000000083 -0.000000665 -0.000000314 41 1 -0.000000076 0.000000878 0.000000083 42 1 -0.000000028 -0.000001030 0.000000965 43 1 0.000000115 -0.000001030 -0.000000594 44 1 -0.000000255 0.000000254 0.000001794 45 1 0.000000092 -0.000000560 -0.000000492 46 1 -0.000000102 0.000000648 -0.000000106 47 1 0.000000001 -0.000000101 -0.000000289 48 1 -0.000000111 0.000001138 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001794 RMS 0.000000495 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 0.000000040 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 1.23D-11 DEPred=-6.53D-12 R=-1.88D+00 Trust test=-1.88D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.18745612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -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 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.871448D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735717 2.573463 2 9 0 -3.567716 -1.080796 1.756223 3 9 0 -7.015165 -1.102653 -1.407334 4 8 0 -0.869541 0.254833 -1.276630 5 7 0 -2.101411 2.039942 0.701054 6 7 0 1.542116 -1.029969 0.243578 7 7 0 -1.792104 2.733223 -0.416293 8 7 0 -3.458184 3.759793 0.705534 9 7 0 8.625533 0.996979 -1.659494 10 6 0 -1.554068 -0.222829 -0.148141 11 6 0 -0.890935 -1.577609 0.259578 12 6 0 -1.412763 0.801642 1.002530 13 6 0 -3.035295 -0.462274 -0.472182 14 6 0 -0.803687 -2.531198 -0.935091 15 6 0 0.471256 -1.400490 0.875066 16 6 0 -3.968251 -0.876541 0.479097 17 6 0 -3.517113 -0.278015 -1.770391 18 6 0 2.642940 -0.980769 1.068929 19 6 0 -5.306172 -1.098198 0.197459 20 6 0 -4.851310 -0.488163 -2.104648 21 6 0 -3.097131 2.664161 1.351998 22 6 0 2.394493 -1.330957 2.373640 23 6 0 -5.726274 -0.895028 -1.109085 24 6 0 3.935802 -0.567074 0.504065 25 6 0 -2.635847 3.752549 -0.368693 26 6 0 5.120707 -0.612716 1.253606 27 6 0 3.993192 -0.111763 -0.821300 28 6 0 6.326434 -0.211332 0.702655 29 6 0 5.194615 0.291297 -1.382629 30 6 0 6.371498 0.245306 -0.622805 31 6 0 7.614123 0.659716 -1.195123 32 1 0 -1.539169 -2.019390 1.023189 33 1 0 -0.350882 1.020549 1.141929 34 1 0 -1.825744 0.413262 1.933565 35 1 0 -0.142110 -2.116932 -1.697046 36 1 0 -1.792074 -2.691360 -1.373484 37 1 0 -0.407295 -3.498351 -0.614839 38 1 0 -1.043315 1.214369 -1.337378 39 1 0 -2.808358 0.031738 -2.530126 40 1 0 -5.993345 -1.417627 0.971684 41 1 0 -5.213279 -0.341968 -3.116036 42 1 0 -3.514932 2.294121 2.278044 43 1 0 3.077214 -1.367811 3.210360 44 1 0 -2.648507 4.514069 -1.136246 45 1 0 5.108011 -0.972560 2.277365 46 1 0 3.076935 -0.078978 -1.400275 47 1 0 7.237935 -0.251485 1.289548 48 1 0 5.229505 0.643820 -2.408110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434424 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623873 4.273436 6.295121 0.000000 5 N 5.083535 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329264 8.715380 3.126953 4.786327 7 N 5.943739 4.734910 6.555644 2.780957 1.350842 8 N 7.164158 4.954519 6.384334 4.786940 2.190603 9 N 9.356668 12.831975 15.783012 9.531726 11.033009 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840160 12 C 3.680470 2.958961 6.389108 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121492 6.391104 2.807660 5.025572 15 C 1.752095 4.146316 7.832277 3.027808 4.299473 16 C 5.225332 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249371 9.971245 4.400668 5.636391 19 C 6.528653 2.335011 2.344363 4.866963 4.513538 20 C 7.397162 4.111588 2.355019 4.134265 4.671748 21 C 5.965249 3.795992 6.095391 4.204367 1.343442 22 C 1.713746 5.999310 10.143449 5.147146 5.862905 23 C 7.489792 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624605 11.129420 5.190157 6.579003 25 C 7.083942 5.361425 6.620438 4.022213 2.088780 26 C 4.709848 8.715528 12.433826 6.560320 7.713683 27 C 4.973597 8.046737 11.068389 4.897743 6.640149 28 C 6.084225 9.988002 13.536794 7.477763 8.723348 29 C 6.292200 9.408161 12.289119 6.065192 7.786623 30 C 6.770533 10.305644 13.477212 7.270504 8.761479 31 C 8.196128 11.695014 14.736589 8.493711 9.994604 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292276 3.891148 7.444421 2.589354 2.073134 34 H 3.408389 2.301766 6.355289 3.353323 2.059409 35 H 4.377547 4.973271 6.953530 2.516183 5.183565 36 H 4.786381 3.942320 5.459470 3.088770 5.175385 37 H 3.819860 4.631929 7.073285 3.839014 5.939216 38 H 5.213675 4.605513 6.405972 0.977034 2.440562 39 H 6.462998 4.493011 4.499415 2.319490 3.869520 40 H 6.929780 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470594 42 H 5.868737 3.415428 6.113241 4.877755 2.132966 43 H 2.449010 6.808229 11.101780 6.192167 6.687867 44 H 8.019497 6.365049 7.119604 4.617956 3.129902 45 H 4.442810 8.692039 12.671438 7.061763 7.970928 46 H 4.898034 7.424184 10.143887 3.962498 5.976677 47 H 6.786612 10.847472 14.530951 8.518967 9.634332 48 H 7.114954 9.884689 12.409016 6.215298 8.084454 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609534 10.634250 12.619141 0.000000 10 C 3.223549 2.977720 4.496188 10.363223 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558387 2.426513 3.608685 10.387103 1.547112 13 C 4.667685 3.429263 4.403601 11.811606 1.535048 14 C 3.024192 5.381473 7.022433 10.093710 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517531 4.309030 4.669801 12.910734 2.578575 17 C 5.497027 3.725157 4.736832 12.209904 2.547212 18 C 1.376750 5.972374 7.734902 6.866381 4.435156 19 C 6.848783 5.234993 5.222382 14.210223 3.868332 20 C 6.832541 4.752538 5.280441 13.565733 3.843193 21 C 6.033059 2.198800 1.322379 12.217587 3.600858 22 C 2.313937 6.467526 7.934239 7.778901 4.814401 23 C 7.394417 5.396468 5.486752 14.486443 4.333887 24 C 2.451910 6.674424 8.569329 5.396371 5.539183 25 C 6.379869 1.324081 1.352869 11.665248 4.125836 26 C 3.741734 7.859442 9.644511 4.833329 6.831510 27 C 2.825746 6.459693 8.534821 4.836368 5.589058 28 C 4.875512 8.708221 10.559763 3.510786 7.926304 29 C 4.210825 7.463985 9.553106 3.513664 6.879899 30 C 5.069505 8.536790 10.523248 2.592375 7.953556 31 C 6.464841 9.663494 11.654139 1.162900 9.269885 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931740 2.727349 4.165240 9.403433 2.158223 34 H 4.035028 3.302301 3.920739 11.067068 2.193609 35 H 2.790005 5.280797 7.162725 9.304269 2.824952 36 H 4.061026 5.508386 6.979657 11.054962 2.766180 37 H 3.260366 6.386676 7.983230 10.143533 3.501704 38 H 3.771065 1.927693 4.060082 9.676655 1.934087 39 H 5.267568 3.577580 4.978973 11.507543 2.704053 40 H 7.580474 6.066834 5.770924 15.048755 4.731674 41 H 7.575996 5.333840 5.874454 13.979521 4.713006 42 H 6.384540 3.228064 2.150396 12.828783 4.008291 43 H 3.357448 7.326757 8.676284 7.751874 5.834319 44 H 7.085309 2.103133 2.148642 11.821493 4.961084 45 H 4.105508 8.282525 9.911888 5.634794 7.129409 46 H 2.441784 5.708261 7.866281 5.657898 4.799450 47 H 5.843154 9.662298 11.438461 3.490120 8.908821 48 H 4.840441 7.591834 9.740637 3.495447 7.202458 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620228 6.122288 5.429755 22 C 3.914605 4.574180 6.191601 4.755695 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543374 7.039904 5.328388 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144496 26 C 6.169194 6.689520 8.337947 6.600713 4.730885 27 C 5.212648 5.777977 7.045877 5.373701 4.116128 28 C 7.358903 7.810967 9.438495 7.674804 5.977201 29 C 6.574465 7.043216 8.314338 6.644276 5.501768 30 C 7.539533 7.971571 9.434571 7.699986 6.305959 31 C 8.913910 9.291635 10.732735 9.006057 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465573 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235992 3.112286 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621764 5.719647 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923201 6.399905 5.613216 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035333 7.285575 6.982858 45 H 6.358059 6.877027 8.610101 6.906331 4.863031 46 H 4.554668 5.167819 6.194161 4.614001 3.703125 47 H 8.300481 8.719291 10.425324 8.649497 6.876042 48 H 7.036413 7.468407 8.560268 6.974951 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749317 4.310696 6.805444 4.513110 4.996268 22 C 6.654345 7.295805 1.373546 8.005634 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797606 1.470274 9.262299 9.166513 25 C 4.891066 4.357389 7.234408 5.566050 5.089741 26 C 9.125712 9.157976 2.511752 10.491470 10.523047 27 C 8.103116 7.571863 2.480184 9.406864 8.945048 28 C 10.318577 10.149671 3.780782 11.677297 11.528207 29 C 9.422738 8.738918 3.760231 10.709524 10.101955 30 C 10.458640 9.968724 4.274034 11.783285 11.343953 31 C 11.803155 11.185468 5.703488 13.113488 12.551171 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601885 5.471381 5.750681 34 H 2.892993 4.130120 4.760258 4.172763 5.125796 35 H 4.573130 3.844170 4.086317 5.594149 4.999559 36 H 3.385464 2.992913 5.344236 4.165922 3.840261 37 H 4.555325 4.623509 4.298514 5.515393 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673528 4.796427 7.078577 4.364080 5.360504 43 H 7.572300 8.335508 2.219037 8.912431 9.585645 44 H 5.780116 4.911282 7.940747 6.351338 5.550898 45 H 9.253190 9.552984 2.745352 10.620593 10.891500 46 H 7.335039 6.607426 2.664310 8.594652 7.969984 47 H 11.252828 11.181905 4.657736 12.619992 12.558919 48 H 9.759415 8.818152 4.628111 10.992002 10.148710 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063315 8.846823 0.000000 24 C 7.786015 2.540563 9.801303 0.000000 25 C 2.087619 7.659422 5.630178 7.912485 0.000000 26 C 8.847625 3.033577 11.104910 1.402817 9.047183 27 C 7.918438 3.774905 9.755222 1.402567 7.686476 28 C 9.873889 4.416549 12.207278 2.425100 9.858124 29 C 9.047748 4.958019 10.988541 2.425083 8.621164 30 C 9.970238 5.223012 12.161124 2.803999 9.669415 31 C 11.190916 6.628980 13.430965 4.233473 10.738271 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207409 3.818871 6.134439 4.615526 3.868703 34 H 2.649753 4.587632 5.116980 6.016639 4.136121 35 H 6.394347 4.860308 5.746446 4.886340 6.514142 36 H 6.149230 5.780915 4.332972 6.391115 6.576132 37 H 7.005727 4.634503 5.942484 5.357875 7.589636 38 H 3.681413 5.662938 5.141185 5.599648 3.149106 39 H 4.699354 7.278291 3.375277 7.419473 4.306505 40 H 5.019332 8.504636 2.161953 9.976476 6.308735 41 H 5.786037 9.433602 2.144037 9.841824 5.563822 42 H 1.081225 6.933371 5.151053 8.175993 3.147224 43 H 7.604791 1.080540 9.817461 2.949981 8.465623 44 H 3.132855 8.480300 6.223482 8.477132 1.081300 45 H 9.022550 2.738776 11.351467 2.164044 9.449636 46 H 7.295129 4.034304 8.845746 2.145321 6.955619 47 H 10.738645 5.079315 13.199936 3.408909 10.783025 48 H 9.356980 5.899336 11.139328 3.408915 8.699838 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454569 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711245 4.899733 6.804193 6.136591 6.993260 34 H 7.054655 6.459485 8.268208 7.765145 8.588249 35 H 6.218220 4.678500 7.157649 5.863366 7.011509 36 H 7.681726 6.358343 8.739054 7.596720 8.708125 37 H 6.509745 5.556607 7.608113 6.806786 7.743840 38 H 6.931566 5.233677 7.778661 6.306020 7.511934 39 H 8.809201 7.014397 9.693007 8.088986 9.378339 40 H 11.146727 10.229907 12.381619 11.560004 12.577643 41 H 11.223116 9.490939 12.155840 10.570241 11.864575 42 H 9.169157 8.471489 10.276751 9.657538 10.504954 43 H 2.928297 4.320990 4.264207 5.322742 5.305432 44 H 9.610203 8.099981 10.308275 8.911065 9.992320 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308629 3.266092 0.000000 34 H 9.947890 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236408 4.734748 0.000000 36 H 9.986894 2.501909 4.709841 4.536120 1.776806 37 H 9.053695 2.480242 4.848698 4.879249 1.774771 38 H 8.676354 4.034271 2.581471 3.457317 3.469740 39 H 10.526380 4.294650 4.527794 4.586462 3.524157 40 H 13.934619 4.494937 6.149071 4.652555 6.469011 41 H 13.009055 5.783253 6.605272 6.127336 5.557048 42 H 11.772426 4.907614 3.594990 2.551402 6.828957 43 H 6.640985 5.149686 4.662029 5.370421 5.916745 44 H 10.962713 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844985 5.921251 7.079242 6.683510 46 H 4.601503 5.562984 4.407005 5.949206 3.821463 47 H 2.673087 8.957343 7.696103 9.110814 8.177084 48 H 2.675442 8.042478 6.624608 8.287331 6.081251 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128245 4.679205 2.436521 0.000000 40 H 4.977237 6.168503 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793162 2.503316 4.298256 42 H 6.415365 7.181845 4.510657 5.360608 4.650396 43 H 6.817138 5.595815 6.657953 8.339777 9.342869 44 H 7.260025 8.336292 3.674931 4.696780 7.128558 45 H 7.993382 6.720347 7.462429 9.316087 11.186733 46 H 5.525623 4.944581 4.318931 5.993788 9.470383 47 H 9.725523 8.521641 8.810708 10.751657 13.286373 48 H 7.841967 7.221282 6.389074 8.062058 11.900628 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598378 0.000000 44 H 5.837698 4.163681 9.288347 0.000000 45 H 11.662566 9.220974 2.269546 10.095515 0.000000 46 H 8.469985 7.912922 4.787384 7.344827 4.295206 47 H 13.207956 11.094205 4.716705 11.239961 2.456076 48 H 10.513072 10.057272 6.343992 8.869022 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381284047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3501 3073. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000112 -0.000000799 -0.000000673 2 9 0.000000129 -0.000000805 -0.000000359 3 9 0.000000023 0.000000165 -0.000000173 4 8 0.000000001 0.000000367 0.000000110 5 7 -0.000000140 -0.000000415 0.000000837 6 7 0.000000123 0.000000094 -0.000000367 7 7 -0.000000012 0.000000187 0.000000979 8 7 0.000000007 -0.000000472 0.000001527 9 7 -0.000000006 0.000001078 0.000000106 10 6 0.000000062 -0.000000044 0.000000033 11 6 0.000000123 -0.000000144 -0.000000534 12 6 0.000000003 -0.000000523 0.000000348 13 6 0.000000043 0.000000015 0.000000066 14 6 0.000000077 0.000000297 -0.000000853 15 6 -0.000000025 -0.000000437 -0.000000395 16 6 -0.000000005 -0.000000441 0.000000017 17 6 -0.000000098 0.000000493 -0.000000107 18 6 0.000000247 -0.000000253 -0.000000366 19 6 0.000000040 -0.000000325 -0.000000300 20 6 -0.000000117 0.000000516 -0.000000007 21 6 -0.000000248 -0.000000529 0.000001139 22 6 0.000000101 -0.000000809 -0.000000610 23 6 0.000000042 0.000000112 -0.000000056 24 6 -0.000000008 0.000000036 -0.000000408 25 6 -0.000000360 -0.000000121 0.000001543 26 6 -0.000000060 -0.000000228 -0.000000358 27 6 0.000000037 0.000000486 -0.000000021 28 6 0.000000044 0.000000049 -0.000000215 29 6 -0.000000150 0.000000749 0.000000028 30 6 -0.000000034 0.000000575 -0.000000144 31 6 -0.000000190 0.000000769 0.000000129 32 1 0.000000097 -0.000000447 -0.000000664 33 1 -0.000000012 -0.000000426 0.000000423 34 1 -0.000000003 -0.000000826 0.000000262 35 1 0.000000065 0.000000625 -0.000000757 36 1 0.000000071 0.000000410 -0.000000915 37 1 0.000000152 0.000000212 -0.000001245 38 1 -0.000000107 0.000000503 0.000000538 39 1 -0.000000054 0.000000787 0.000000110 40 1 0.000000129 -0.000000654 -0.000000320 41 1 -0.000000060 0.000000887 0.000000053 42 1 -0.000000060 -0.000001035 0.000001002 43 1 0.000000165 -0.000001035 -0.000000561 44 1 -0.000000252 0.000000261 0.000001779 45 1 0.000000128 -0.000000612 -0.000000457 46 1 -0.000000001 0.000000687 -0.000000071 47 1 0.000000087 -0.000000135 -0.000000238 48 1 -0.000000107 0.000001154 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001779 RMS 0.000000497 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 0.000000042 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= -5.78D-11 DEPred=-6.87D-12 R= 8.40D+00 Trust test= 8.40D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.38516463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 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0.01445 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D111 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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=-7.333859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735717 2.573464 2 9 0 -3.567710 -1.080791 1.756228 3 9 0 -7.015169 -1.102656 -1.407318 4 8 0 -0.869542 0.254825 -1.276637 5 7 0 -2.101407 2.039944 0.701041 6 7 0 1.542115 -1.029968 0.243580 7 7 0 -1.792102 2.733219 -0.416311 8 7 0 -3.458175 3.759798 0.705517 9 7 0 8.625530 0.996994 -1.659483 10 6 0 -1.554067 -0.222832 -0.148145 11 6 0 -0.890936 -1.577611 0.259579 12 6 0 -1.412760 0.801644 1.002522 13 6 0 -3.035296 -0.462276 -0.472182 14 6 0 -0.803688 -2.531203 -0.935087 15 6 0 0.471255 -1.400491 0.875067 16 6 0 -3.968249 -0.876540 0.479102 17 6 0 -3.517118 -0.278022 -1.770390 18 6 0 2.642940 -0.980771 1.068930 19 6 0 -5.306171 -1.098196 0.197469 20 6 0 -4.851316 -0.488170 -2.104642 21 6 0 -3.097124 2.664168 1.351985 22 6 0 2.394492 -1.330959 2.373641 23 6 0 -5.726277 -0.895031 -1.109075 24 6 0 3.935801 -0.567074 0.504068 25 6 0 -2.635842 3.752546 -0.368714 26 6 0 5.120712 -0.612752 1.253597 27 6 0 3.993185 -0.111724 -0.821284 28 6 0 6.326438 -0.211364 0.702649 29 6 0 5.194608 0.291340 -1.382611 30 6 0 6.371496 0.245314 -0.622798 31 6 0 7.614120 0.659728 -1.195114 32 1 0 -1.539171 -2.019389 1.023191 33 1 0 -0.350879 1.020551 1.141919 34 1 0 -1.825741 0.413268 1.933559 35 1 0 -0.142110 -2.116940 -1.697043 36 1 0 -1.792075 -2.691365 -1.373480 37 1 0 -0.407297 -3.498355 -0.614832 38 1 0 -1.043315 1.214361 -1.337388 39 1 0 -2.808364 0.031727 -2.530128 40 1 0 -5.993342 -1.417622 0.971698 41 1 0 -5.213287 -0.341979 -3.116030 42 1 0 -3.514922 2.294134 2.278034 43 1 0 3.077213 -1.367811 3.210362 44 1 0 -2.648503 4.514062 -1.136270 45 1 0 5.108020 -0.972631 2.277344 46 1 0 3.076924 -0.078912 -1.400251 47 1 0 7.237944 -0.251547 1.289532 48 1 0 5.229493 0.643894 -2.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741261 4.679046 0.000000 4 O 4.623876 4.273435 6.295123 0.000000 5 N 5.083538 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329258 8.715380 3.126954 4.786322 7 N 5.943743 4.734910 6.555644 2.780956 1.350842 8 N 7.164161 4.954523 6.384336 4.786940 2.190602 9 N 9.356667 12.831967 15.783016 9.531725 11.032996 10 C 3.868400 2.901290 5.673028 1.403647 2.478074 11 C 2.836042 3.106752 6.364775 2.391284 3.840160 12 C 3.680473 2.958960 6.389106 2.405964 1.448624 13 C 5.015975 2.373148 4.138110 2.419064 2.917140 14 C 3.915304 4.121491 6.391107 2.807658 5.025572 15 C 1.752094 4.146310 7.832275 3.027810 4.299472 16 C 5.225327 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249364 9.971245 4.400671 5.636389 19 C 6.528648 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965251 3.795995 6.095392 4.204368 1.343442 22 C 1.713746 5.999303 10.143446 5.147151 5.862908 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624597 11.129420 5.190159 6.578998 25 C 7.083945 5.361427 6.620438 4.022213 2.088780 26 C 4.709848 8.715524 12.433828 6.560329 7.713697 27 C 4.973596 8.046725 11.068389 4.897736 6.640120 28 C 6.084224 9.987998 13.536796 7.477769 8.723358 29 C 6.292199 9.408149 12.289121 6.065185 7.786595 30 C 6.770532 10.305636 13.477214 7.270504 8.761469 31 C 8.196127 11.695005 14.736592 8.493710 9.994592 32 H 2.772038 2.352293 6.060886 3.302977 4.110726 33 H 3.292280 3.891145 7.444420 2.589355 2.073134 34 H 3.408391 2.301763 6.355285 3.353323 2.059409 35 H 4.377546 4.973270 6.953535 2.516181 5.183564 36 H 4.786380 3.942322 5.459474 3.088767 5.175385 37 H 3.819858 4.631928 7.073287 3.839013 5.939216 38 H 5.213678 4.605513 6.405974 0.977035 2.440561 39 H 6.463000 4.493011 4.499416 2.319492 3.869519 40 H 6.929772 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754752 5.470592 42 H 5.868739 3.415433 6.113242 4.877756 2.132966 43 H 2.449011 6.808222 11.101777 6.192171 6.687869 44 H 8.019501 6.365050 7.119604 4.617955 3.129902 45 H 4.442810 8.692040 12.671439 7.061776 7.970959 46 H 4.898033 7.424168 10.143887 3.962480 5.976628 47 H 6.786612 10.847470 14.530954 8.518977 9.634352 48 H 7.114953 9.884674 12.409017 6.215285 8.084410 6 7 8 9 10 6 N 0.000000 7 N 5.070900 0.000000 8 N 6.939607 2.255696 0.000000 9 N 7.609534 10.634237 12.619122 0.000000 10 C 3.223548 2.977719 4.496189 10.363220 0.000000 11 C 2.493973 4.455578 5.939488 10.043631 1.562500 12 C 3.558382 2.426513 3.608685 10.387093 1.547111 13 C 4.667684 3.429263 4.403603 11.811605 1.535048 14 C 3.024195 5.381471 7.022434 10.093715 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556516 16 C 5.517528 4.309030 4.669804 12.910730 2.578574 17 C 5.497029 3.725156 4.736833 12.209908 2.547213 18 C 1.376749 5.972374 7.734899 6.866381 4.435156 19 C 6.848781 5.234993 5.222386 14.210221 3.868332 20 C 6.832543 4.752537 5.280442 13.565739 3.843193 21 C 6.033054 2.198800 1.322379 12.217570 3.600859 22 C 2.313937 6.467530 7.934240 7.778900 4.814403 23 C 7.394417 5.396467 5.486754 14.486445 4.333887 24 C 2.451910 6.674421 8.569322 5.396371 5.539182 25 C 6.379864 1.324081 1.352869 11.665233 4.125836 26 C 3.741732 7.859459 9.644526 4.833329 6.831515 27 C 2.825748 6.459663 8.534786 4.836368 5.589049 28 C 4.875511 8.708233 10.559773 3.510786 7.926307 29 C 4.210827 7.463954 9.553069 3.513664 6.879891 30 C 5.069505 8.536781 10.523234 2.592375 7.953553 31 C 6.464841 9.663483 11.654122 1.162900 9.269882 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931734 2.727349 4.165239 9.403421 2.158223 34 H 4.035023 3.302301 3.920739 11.067057 2.193609 35 H 2.790007 5.280794 7.162725 9.304274 2.824952 36 H 4.061027 5.508383 6.979658 11.054967 2.766180 37 H 3.260370 6.386675 7.983231 10.143541 3.501704 38 H 3.771063 1.927692 4.060082 9.676650 1.934087 39 H 5.267572 3.577579 4.978973 11.507550 2.704054 40 H 7.580471 6.066834 5.770928 15.048751 4.731673 41 H 7.575999 5.333839 5.874454 13.979530 4.713006 42 H 6.384534 3.228064 2.150396 12.828764 4.008293 43 H 3.357448 7.326761 8.676285 7.751872 5.834321 44 H 7.085305 2.103133 2.148642 11.821478 4.961084 45 H 4.105505 8.282559 9.911924 5.634794 7.129418 46 H 2.441787 5.708207 7.866223 5.657898 4.799433 47 H 5.843153 9.662321 11.438484 3.490120 8.908827 48 H 4.840443 7.591786 9.740581 3.495447 7.202445 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395334 3.840870 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430588 5.906456 4.277753 2.220352 19 C 4.441621 4.406376 2.451469 4.858862 5.824875 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620230 6.122289 5.429754 22 C 3.914605 4.574181 6.191600 4.755694 2.439139 23 C 5.071455 5.093523 2.798980 5.190300 6.526999 24 C 4.937444 5.543370 7.039903 5.328389 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144496 26 C 6.169192 6.689530 8.337950 6.600705 4.730884 27 C 5.212650 5.777954 7.045871 5.373715 4.116129 28 C 7.358902 7.810973 9.438498 7.674799 5.977200 29 C 6.574466 7.043194 8.314333 6.644289 5.501769 30 C 7.539533 7.971563 9.434570 7.699990 6.305959 31 C 8.913910 9.291626 10.732735 9.006062 7.716908 32 H 1.094751 2.823939 2.626619 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163327 4.173768 3.550876 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774720 3.745174 39 H 3.748195 3.875577 2.128540 3.623740 4.939889 40 H 5.154343 5.089973 3.427464 5.639893 6.465342 41 H 5.621765 5.719646 3.427543 5.384587 7.025904 42 H 5.094102 2.876377 3.923203 6.399907 5.613214 43 H 4.949479 5.453526 7.193322 5.796518 3.499384 44 H 6.491989 4.459096 5.035332 7.285573 6.982858 45 H 6.358054 6.877049 8.610108 6.906313 4.863028 46 H 4.554672 5.167780 6.194151 4.614028 3.703127 47 H 8.300478 8.719304 10.425330 8.649486 6.876041 48 H 7.036416 7.468375 8.560260 6.974971 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638266 6.819230 0.000000 19 C 1.385093 2.783140 7.997599 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749320 4.310697 6.805441 4.513112 4.996269 22 C 6.654341 7.295807 1.373546 8.005630 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910145 7.797609 1.470274 9.262297 9.166516 25 C 4.891067 4.357388 7.234407 5.566051 5.089740 26 C 9.125713 9.157982 2.511751 10.491470 10.523052 27 C 8.103109 7.571862 2.480184 9.406859 8.945050 28 C 10.318576 10.149678 3.780782 11.677297 11.528213 29 C 9.422731 8.738919 3.760230 10.709520 10.101958 30 C 10.458636 9.968728 4.274034 11.783283 11.343958 31 C 11.803152 11.185472 5.703487 13.113486 12.551176 32 H 2.739080 3.840407 4.309393 3.964934 4.806067 33 H 4.138073 4.493651 3.601883 5.471379 5.750681 34 H 2.892990 4.130118 4.760255 4.172759 5.125794 35 H 4.573132 3.844174 4.086318 5.594152 4.999565 36 H 3.385467 2.992914 5.344236 4.165926 3.840263 37 H 4.555325 4.623510 4.298515 5.515393 5.570462 38 H 4.028243 2.921369 4.919089 5.086811 4.241246 39 H 3.350485 1.084195 6.610226 3.867241 2.150578 40 H 2.153235 3.866448 8.647870 1.083359 3.410568 41 H 3.841985 2.166063 8.924250 3.399966 1.084112 42 H 3.673531 4.796429 7.078573 4.364083 5.360505 43 H 7.572296 8.335510 2.219036 8.912426 9.585646 44 H 5.780117 4.911280 7.940747 6.351339 5.550897 45 H 9.253193 9.552991 2.745351 10.620594 10.891505 46 H 7.335028 6.607422 2.664310 8.594645 7.969984 47 H 11.252830 11.181913 4.657736 12.619994 12.558926 48 H 9.759406 8.818150 4.628111 10.991996 10.148712 21 22 23 24 25 21 C 0.000000 22 C 6.867508 0.000000 23 C 5.063315 8.846821 0.000000 24 C 7.786008 2.540562 9.801303 0.000000 25 C 2.087619 7.659425 5.630178 7.912481 0.000000 26 C 8.847639 3.033577 11.104912 1.402816 9.047201 27 C 7.918406 3.774903 9.755221 1.402566 7.686443 28 C 9.873897 4.416549 12.207280 2.425100 9.858137 29 C 9.047715 4.958017 10.988541 2.425083 8.621130 30 C 9.970225 5.223011 12.161126 2.803999 9.669404 31 C 11.190900 6.628979 13.430967 4.233473 10.738258 32 H 4.946820 4.215609 4.831418 5.688060 6.037824 33 H 3.207408 3.818874 6.134438 4.615520 3.868703 34 H 2.649754 4.587632 5.116976 6.016634 4.136121 35 H 6.394347 4.860307 5.746450 4.886342 6.514140 36 H 6.149232 5.780914 4.332975 6.391116 6.576130 37 H 7.005729 4.634501 5.942485 5.357877 7.589635 38 H 3.681413 5.662942 5.141187 5.599648 3.149104 39 H 4.699354 7.278295 3.375277 7.419479 4.306503 40 H 5.019334 8.504629 2.161953 9.976472 6.308736 41 H 5.786037 9.433604 2.144037 9.841829 5.563821 42 H 1.081225 6.933370 5.151055 8.175986 3.147224 43 H 7.604792 1.080540 9.817458 2.949980 8.465627 44 H 3.132855 8.480304 6.223482 8.477129 1.081300 45 H 9.022582 2.738778 11.351470 2.164044 9.449673 46 H 7.295077 4.034302 8.845744 2.145321 6.955561 47 H 10.738665 5.079316 13.199940 3.408909 10.783051 48 H 9.356931 5.899334 11.139327 3.408914 8.699783 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810708 6.135815 8.077098 7.514727 8.391472 33 H 5.711257 4.899704 6.804200 6.136564 6.993250 34 H 7.054663 6.459464 8.268212 7.765124 8.588240 35 H 6.218211 4.678516 7.157643 5.863381 7.011513 36 H 7.681718 6.358357 8.739049 7.596733 8.708129 37 H 6.509732 5.556630 7.608105 6.806806 7.743847 38 H 6.931578 5.233660 7.778670 6.306004 7.511931 39 H 8.809209 7.014399 9.693016 8.088989 9.378345 40 H 11.146725 10.229901 12.381617 11.559997 12.577639 41 H 11.223123 9.490943 12.155848 10.570247 11.864583 42 H 9.169168 8.471458 10.276757 9.657506 10.504940 43 H 2.928298 4.320987 4.264207 5.322739 5.305430 44 H 9.610223 8.099947 10.308291 8.911030 9.992310 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308617 3.266093 0.000000 34 H 9.947880 2.613180 1.780647 0.000000 35 H 8.253540 3.059570 4.236406 4.734748 0.000000 36 H 9.986899 2.501909 4.709840 4.536120 1.776806 37 H 9.053702 2.480242 4.848698 4.879250 1.774771 38 H 8.676350 4.034271 2.581471 3.457316 3.469739 39 H 10.526387 4.294649 4.527796 4.586461 3.524161 40 H 13.934615 4.494932 6.149069 4.652551 6.469014 41 H 13.009063 5.783250 6.605273 6.127333 5.557054 42 H 11.772410 4.907617 3.594989 2.551402 6.828958 43 H 6.640983 5.149686 4.662032 5.370421 5.916744 44 H 10.962700 6.969926 4.761706 5.188189 7.111024 45 H 4.582913 6.844980 5.921279 7.079262 6.683492 46 H 4.601502 5.562989 4.406957 5.949172 3.821495 47 H 2.673087 8.957340 7.696119 9.110825 8.177073 48 H 2.675442 8.042482 6.624570 8.287301 6.081274 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810021 0.000000 39 H 3.128244 4.679206 2.436524 0.000000 40 H 4.977241 6.168503 6.063166 4.950504 0.000000 41 H 4.501198 6.270267 4.793165 2.503316 4.298257 42 H 6.415369 7.181848 4.510657 5.360609 4.650399 43 H 6.817138 5.595814 6.657957 8.339781 9.342861 44 H 7.260022 8.336291 3.674930 4.696778 7.128559 45 H 7.993365 6.720319 7.462449 9.316097 11.186732 46 H 5.525647 4.944620 4.318897 5.993786 9.470375 47 H 9.725513 8.521625 8.810723 10.751668 13.286372 48 H 7.841988 7.221314 6.389048 8.062058 11.900621 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478929 7.598377 0.000000 44 H 5.837696 4.163681 9.288351 0.000000 45 H 11.662572 9.221003 2.269552 10.095555 0.000000 46 H 8.469988 7.912873 4.787380 7.344768 4.295206 47 H 13.207964 11.094222 4.716706 11.239991 2.456076 48 H 10.513077 10.057225 6.343987 8.868964 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0384219578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 970. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3501 3073. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000232 -0.000001035 -0.000000579 2 9 0.000000073 -0.000000859 -0.000000144 3 9 0.000000012 0.000000163 -0.000000165 4 8 -0.000000097 0.000000437 0.000000207 5 7 -0.000000023 -0.000000399 0.000000962 6 7 -0.000000024 -0.000000124 -0.000000454 7 7 -0.000000264 -0.000000032 0.000001110 8 7 -0.000000265 -0.000000496 0.000001477 9 7 -0.000000187 0.000001006 0.000000200 10 6 -0.000000050 -0.000000019 -0.000000038 11 6 0.000000054 -0.000000151 -0.000000524 12 6 -0.000000016 -0.000000406 0.000000391 13 6 -0.000000008 0.000000017 -0.000000123 14 6 0.000000112 0.000000313 -0.000000879 15 6 0.000000172 -0.000000165 -0.000000567 16 6 0.000000092 -0.000000322 -0.000000377 17 6 -0.000000017 0.000000454 0.000000135 18 6 -0.000000063 -0.000000285 -0.000000384 19 6 0.000000050 -0.000000356 -0.000000172 20 6 0.000000036 0.000000539 0.000000010 21 6 -0.000000048 -0.000000647 0.000001050 22 6 0.000000110 -0.000000710 -0.000000450 23 6 -0.000000031 0.000000115 -0.000000172 24 6 0.000000077 -0.000000023 -0.000000181 25 6 -0.000000129 0.000000173 0.000001524 26 6 0.000000213 -0.000000184 -0.000000317 27 6 -0.000000063 0.000000521 -0.000000238 28 6 0.000000017 0.000000085 -0.000000310 29 6 0.000000089 0.000000783 -0.000000013 30 6 0.000000004 0.000000521 0.000000030 31 6 -0.000000066 0.000000831 0.000000042 32 1 0.000000156 -0.000000469 -0.000000659 33 1 -0.000000024 -0.000000447 0.000000420 34 1 0.000000057 -0.000000784 0.000000225 35 1 0.000000044 0.000000603 -0.000000731 36 1 0.000000108 0.000000415 -0.000000895 37 1 0.000000157 0.000000190 -0.000001243 38 1 -0.000000110 0.000000405 0.000000481 39 1 -0.000000094 0.000000791 0.000000149 40 1 0.000000070 -0.000000671 -0.000000302 41 1 -0.000000087 0.000000879 0.000000065 42 1 -0.000000029 -0.000001026 0.000000963 43 1 0.000000153 -0.000001032 -0.000000548 44 1 -0.000000262 0.000000290 0.000001770 45 1 0.000000088 -0.000000565 -0.000000472 46 1 -0.000000086 0.000000645 -0.000000096 47 1 -0.000000019 -0.000000101 -0.000000290 48 1 -0.000000118 0.000001129 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001770 RMS 0.000000495 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 0.000000042 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= 5.68D-11 DEPred=-7.33D-12 R=-7.75D+00 Trust test=-7.75D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.60236357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 -0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 0.00000 0.00000 0.00000 0.00000 2.25229 A60 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07318 0.00000 0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A73 2.07121 0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00645 0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.12352 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 -0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99324 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13656 D120 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.233226D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735717 2.573463 2 9 0 -3.567717 -1.080797 1.756223 3 9 0 -7.015165 -1.102653 -1.407334 4 8 0 -0.869541 0.254834 -1.276629 5 7 0 -2.101411 2.039942 0.701055 6 7 0 1.542116 -1.029969 0.243578 7 7 0 -1.792105 2.733224 -0.416292 8 7 0 -3.458185 3.759793 0.705535 9 7 0 8.625533 0.996977 -1.659494 10 6 0 -1.554068 -0.222829 -0.148141 11 6 0 -0.890935 -1.577609 0.259578 12 6 0 -1.412763 0.801642 1.002531 13 6 0 -3.035295 -0.462273 -0.472182 14 6 0 -0.803687 -2.531197 -0.935092 15 6 0 0.471256 -1.400490 0.875066 16 6 0 -3.968251 -0.876541 0.479096 17 6 0 -3.517113 -0.278015 -1.770391 18 6 0 2.642941 -0.980769 1.068929 19 6 0 -5.306172 -1.098198 0.197459 20 6 0 -4.851310 -0.488162 -2.104649 21 6 0 -3.097132 2.664160 1.351999 22 6 0 2.394493 -1.330956 2.373640 23 6 0 -5.726274 -0.895028 -1.109086 24 6 0 3.935802 -0.567074 0.504065 25 6 0 -2.635847 3.752549 -0.368692 26 6 0 5.120707 -0.612714 1.253606 27 6 0 3.993193 -0.111766 -0.821301 28 6 0 6.326434 -0.211330 0.702656 29 6 0 5.194616 0.291294 -1.382630 30 6 0 6.371498 0.245305 -0.622805 31 6 0 7.614123 0.659715 -1.195123 32 1 0 -1.539169 -2.019390 1.023189 33 1 0 -0.350882 1.020549 1.141930 34 1 0 -1.825744 0.413261 1.933566 35 1 0 -0.142110 -2.116931 -1.697047 36 1 0 -1.792074 -2.691359 -1.373484 37 1 0 -0.407294 -3.498350 -0.614840 38 1 0 -1.043315 1.214369 -1.337377 39 1 0 -2.808357 0.031739 -2.530126 40 1 0 -5.993345 -1.417628 0.971684 41 1 0 -5.213278 -0.341967 -3.116037 42 1 0 -3.514933 2.294119 2.278044 43 1 0 3.077214 -1.367811 3.210360 44 1 0 -2.648508 4.514069 -1.136245 45 1 0 5.108011 -0.972556 2.277366 46 1 0 3.076936 -0.078982 -1.400276 47 1 0 7.237935 -0.251482 1.289549 48 1 0 5.229506 0.643815 -2.408112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434425 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623872 4.273436 6.295121 0.000000 5 N 5.083534 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329265 8.715380 3.126953 4.786328 7 N 5.943739 4.734910 6.555644 2.780957 1.350842 8 N 7.164158 4.954518 6.384332 4.786939 2.190603 9 N 9.356668 12.831976 15.783012 9.531726 11.033010 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391283 3.840160 12 C 3.680469 2.958962 6.389108 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121492 6.391104 2.807659 5.025572 15 C 1.752095 4.146317 7.832277 3.027808 4.299473 16 C 5.225332 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249371 9.971246 4.400668 5.636391 19 C 6.528654 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671748 21 C 5.965248 3.795991 6.095390 4.204367 1.343442 22 C 1.713746 5.999311 10.143449 5.147146 5.862905 23 C 7.489792 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624605 11.129420 5.190157 6.579003 25 C 7.083941 5.361425 6.620437 4.022213 2.088780 26 C 4.709848 8.715528 12.433826 6.560320 7.713682 27 C 4.973598 8.046738 11.068389 4.897744 6.640152 28 C 6.084225 9.988002 13.536793 7.477762 8.723348 29 C 6.292200 9.408162 12.289119 6.065193 7.786625 30 C 6.770533 10.305645 13.477212 7.270504 8.761480 31 C 8.196128 11.695014 14.736588 8.493711 9.994605 32 H 2.772038 2.352297 6.060890 3.302977 4.110726 33 H 3.292275 3.891148 7.444421 2.589354 2.073134 34 H 3.408388 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973271 6.953530 2.516182 5.183565 36 H 4.786382 3.942320 5.459470 3.088770 5.175385 37 H 3.819861 4.631930 7.073286 3.839014 5.939216 38 H 5.213675 4.605513 6.405972 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319490 3.869519 40 H 6.929780 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868737 3.415427 6.113240 4.877754 2.132966 43 H 2.449010 6.808230 11.101780 6.192166 6.687866 44 H 8.019496 6.365048 7.119603 4.617956 3.129902 45 H 4.442810 8.692039 12.671438 7.061763 7.970927 46 H 4.898034 7.424185 10.143888 3.962499 5.976681 47 H 6.786612 10.847472 14.530950 8.518966 9.634331 48 H 7.114954 9.884690 12.409016 6.215298 8.084457 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609533 10.634251 12.619142 0.000000 10 C 3.223549 2.977720 4.496187 10.363223 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558387 2.426513 3.608685 10.387104 1.547112 13 C 4.667685 3.429263 4.403600 11.811606 1.535048 14 C 3.024192 5.381473 7.022433 10.093709 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556515 16 C 5.517531 4.309030 4.669800 12.910734 2.578575 17 C 5.497027 3.725157 4.736831 12.209904 2.547212 18 C 1.376750 5.972374 7.734902 6.866381 4.435156 19 C 6.848783 5.234993 5.222381 14.210223 3.868332 20 C 6.832541 4.752537 5.280440 13.565733 3.843193 21 C 6.033060 2.198800 1.322379 12.217589 3.600858 22 C 2.313937 6.467525 7.934238 7.778901 4.814401 23 C 7.394417 5.396468 5.486751 14.486442 4.333887 24 C 2.451910 6.674424 8.569330 5.396371 5.539183 25 C 6.379869 1.324081 1.352869 11.665249 4.125836 26 C 3.741734 7.859442 9.644510 4.833329 6.831509 27 C 2.825746 6.459695 8.534824 4.836368 5.589059 28 C 4.875512 8.708221 10.559763 3.510786 7.926304 29 C 4.210825 7.463987 9.553109 3.513664 6.879900 30 C 5.069505 8.536791 10.523250 2.592375 7.953556 31 C 6.464841 9.663495 11.654140 1.162900 9.269885 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931741 2.727349 4.165240 9.403434 2.158223 34 H 4.035028 3.302301 3.920739 11.067069 2.193609 35 H 2.790005 5.280797 7.162725 9.304268 2.824952 36 H 4.061026 5.508386 6.979656 11.054961 2.766180 37 H 3.260366 6.386676 7.983230 10.143532 3.501704 38 H 3.771065 1.927694 4.060082 9.676655 1.934087 39 H 5.267568 3.577580 4.978972 11.507542 2.704053 40 H 7.580474 6.066833 5.770923 15.048755 4.731674 41 H 7.575995 5.333840 5.874453 13.979520 4.713006 42 H 6.384541 3.228064 2.150396 12.828784 4.008291 43 H 3.357448 7.326756 8.676284 7.751874 5.834319 44 H 7.085309 2.103133 2.148642 11.821495 4.961084 45 H 4.105508 8.282523 9.911886 5.634793 7.129408 46 H 2.441784 5.708264 7.866285 5.657898 4.799451 47 H 5.843154 9.662296 11.438460 3.490120 8.908820 48 H 4.840441 7.591837 9.740641 3.495447 7.202459 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429755 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071456 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543375 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144496 26 C 6.169194 6.689519 8.337946 6.600714 4.730886 27 C 5.212648 5.777978 7.045877 5.373700 4.116128 28 C 7.358903 7.810967 9.438495 7.674804 5.977201 29 C 6.574464 7.043217 8.314338 6.644275 5.501768 30 C 7.539533 7.971572 9.434571 7.699985 6.305959 31 C 8.913910 9.291636 10.732735 9.006057 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465573 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235993 3.112286 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154346 5.089975 3.427464 5.639892 6.465346 41 H 5.621764 5.719647 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923200 6.399904 5.613216 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035332 7.285575 6.982858 45 H 6.358059 6.877025 8.610101 6.906332 4.863031 46 H 4.554668 5.167821 6.194162 4.613999 3.703125 47 H 8.300481 8.719290 10.425324 8.649497 6.876042 48 H 7.036412 7.468409 8.560269 6.974949 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819227 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424611 0.000000 21 C 3.749317 4.310696 6.805445 4.513109 4.996267 22 C 6.654345 7.295805 1.373546 8.005635 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797606 1.470274 9.262299 9.166513 25 C 4.891066 4.357388 7.234408 5.566049 5.089740 26 C 9.125713 9.157976 2.511752 10.491470 10.523047 27 C 8.103117 7.571863 2.480184 9.406865 8.945048 28 C 10.318577 10.149671 3.780782 11.677298 11.528207 29 C 9.422739 8.738918 3.760231 10.709525 10.101955 30 C 10.458640 9.968724 4.274034 11.783286 11.343953 31 C 11.803156 11.185467 5.703488 13.113488 12.551170 32 H 2.739084 3.840409 4.309393 3.964939 4.806070 33 H 4.138074 4.493651 3.601886 5.471381 5.750681 34 H 2.892993 4.130120 4.760259 4.172763 5.125797 35 H 4.573130 3.844169 4.086317 5.594149 4.999559 36 H 3.385464 2.992913 5.344236 4.165923 3.840261 37 H 4.555326 4.623509 4.298514 5.515393 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610220 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399965 1.084112 42 H 3.673527 4.796427 7.078578 4.364079 5.360503 43 H 7.572300 8.335508 2.219037 8.912431 9.585645 44 H 5.780115 4.911281 7.940747 6.351337 5.550898 45 H 9.253190 9.552983 2.745352 10.620593 10.891499 46 H 7.335039 6.607426 2.664310 8.594653 7.969984 47 H 11.252828 11.181904 4.657736 12.619992 12.558918 48 H 9.759416 8.818152 4.628111 10.992003 10.148710 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063314 8.846823 0.000000 24 C 7.786015 2.540563 9.801303 0.000000 25 C 2.087619 7.659421 5.630177 7.912485 0.000000 26 C 8.847625 3.033577 11.104910 1.402817 9.047182 27 C 7.918441 3.774905 9.755222 1.402567 7.686479 28 C 9.873889 4.416549 12.207278 2.425100 9.858124 29 C 9.047750 4.958019 10.988541 2.425083 8.621167 30 C 9.970240 5.223012 12.161124 2.803999 9.669416 31 C 11.190917 6.628980 13.430965 4.233473 10.738273 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207409 3.818871 6.134439 4.615526 3.868703 34 H 2.649754 4.587632 5.116980 6.016639 4.136122 35 H 6.394346 4.860309 5.746445 4.886340 6.514142 36 H 6.149229 5.780915 4.332972 6.391115 6.576132 37 H 7.005727 4.634503 5.942484 5.357874 7.589636 38 H 3.681413 5.662937 5.141184 5.599648 3.149106 39 H 4.699354 7.278290 3.375277 7.419473 4.306505 40 H 5.019331 8.504636 2.161953 9.976477 6.308734 41 H 5.786036 9.433601 2.144037 9.841823 5.563822 42 H 1.081225 6.933371 5.151052 8.175994 3.147224 43 H 7.604791 1.080540 9.817461 2.949981 8.465623 44 H 3.132855 8.480299 6.223481 8.477132 1.081300 45 H 9.022549 2.738776 11.351467 2.164044 9.449634 46 H 7.295133 4.034304 8.845747 2.145321 6.955623 47 H 10.738644 5.079315 13.199936 3.408909 10.783023 48 H 9.356983 5.899337 11.139328 3.408914 8.699842 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721030 2.453248 2.454568 1.429475 32 H 6.810711 6.135813 8.077099 7.514725 8.391472 33 H 5.711244 4.899734 6.804193 6.136593 6.993261 34 H 7.054655 6.459487 8.268208 7.765146 8.588250 35 H 6.218220 4.678498 7.157649 5.863365 7.011508 36 H 7.681726 6.358343 8.739054 7.596719 8.708124 37 H 6.509746 5.556606 7.608114 6.806784 7.743839 38 H 6.931565 5.233678 7.778660 6.306021 7.511935 39 H 8.809200 7.014397 9.693006 8.088986 9.378338 40 H 11.146727 10.229908 12.381619 11.560004 12.577643 41 H 11.223116 9.490938 12.155839 10.570240 11.864575 42 H 9.169156 8.471492 10.276752 9.657541 10.504956 43 H 2.928297 4.320990 4.264207 5.322742 5.305432 44 H 9.610203 8.099983 10.308275 8.911068 9.992321 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308630 3.266092 0.000000 34 H 9.947891 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236408 4.734749 0.000000 36 H 9.986894 2.501909 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848698 4.879250 1.774771 38 H 8.676354 4.034271 2.581471 3.457317 3.469740 39 H 10.526380 4.294650 4.527794 4.586462 3.524156 40 H 13.934619 4.494937 6.149072 4.652555 6.469011 41 H 13.009054 5.783253 6.605272 6.127336 5.557047 42 H 11.772428 4.907614 3.594990 2.551402 6.828956 43 H 6.640985 5.149686 4.662029 5.370421 5.916745 44 H 10.962715 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844985 5.921250 7.079241 6.683511 46 H 4.601503 5.562984 4.407008 5.949208 3.821461 47 H 2.673087 8.957343 7.696103 9.110813 8.177085 48 H 2.675442 8.042478 6.624610 8.287333 6.081249 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128245 4.679204 2.436521 0.000000 40 H 4.977237 6.168503 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793162 2.503316 4.298256 42 H 6.415364 7.181845 4.510657 5.360607 4.650395 43 H 6.817138 5.595816 6.657953 8.339776 9.342869 44 H 7.260025 8.336292 3.674931 4.696780 7.128557 45 H 7.993383 6.720348 7.462428 9.316087 11.186733 46 H 5.525621 4.944578 4.318933 5.993788 9.470384 47 H 9.725523 8.521642 8.810707 10.751656 13.286373 48 H 7.841966 7.221280 6.389076 8.062058 11.900629 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598378 0.000000 44 H 5.837697 4.163681 9.288346 0.000000 45 H 11.662566 9.220972 2.269546 10.095513 0.000000 46 H 8.469985 7.912925 4.787384 7.344831 4.295206 47 H 13.207955 11.094204 4.716704 11.239960 2.456075 48 H 10.513071 10.057275 6.343992 8.869026 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381349564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3456 3161. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2281 79. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000089 -0.000000793 -0.000000654 2 9 0.000000123 -0.000000801 -0.000000393 3 9 -0.000000041 0.000000153 -0.000000184 4 8 -0.000000015 0.000000432 0.000000118 5 7 -0.000000177 -0.000000299 0.000000725 6 7 0.000000117 0.000000104 -0.000000324 7 7 -0.000000055 0.000000118 0.000001140 8 7 -0.000000109 -0.000000346 0.000001585 9 7 -0.000000054 0.000001064 0.000000131 10 6 0.000000024 -0.000000030 0.000000024 11 6 0.000000090 -0.000000132 -0.000000524 12 6 -0.000000015 -0.000000452 0.000000352 13 6 -0.000000027 0.000000006 0.000000011 14 6 0.000000071 0.000000286 -0.000000870 15 6 0.000000051 -0.000000445 -0.000000437 16 6 0.000000085 -0.000000416 -0.000000000 17 6 -0.000000037 0.000000484 -0.000000012 18 6 0.000000170 -0.000000260 -0.000000417 19 6 0.000000068 -0.000000338 -0.000000227 20 6 -0.000000082 0.000000529 -0.000000037 21 6 -0.000000091 -0.000000743 0.000001153 22 6 0.000000149 -0.000000815 -0.000000592 23 6 0.000000064 0.000000125 -0.000000096 24 6 -0.000000003 0.000000029 -0.000000359 25 6 -0.000000255 -0.000000183 0.000001426 26 6 -0.000000027 -0.000000227 -0.000000346 27 6 0.000000001 0.000000488 -0.000000047 28 6 0.000000025 0.000000035 -0.000000172 29 6 -0.000000160 0.000000753 0.000000002 30 6 -0.000000069 0.000000556 -0.000000110 31 6 -0.000000055 0.000000814 0.000000060 32 1 0.000000099 -0.000000450 -0.000000669 33 1 -0.000000038 -0.000000445 0.000000426 34 1 0.000000010 -0.000000833 0.000000250 35 1 0.000000060 0.000000623 -0.000000746 36 1 0.000000083 0.000000410 -0.000000911 37 1 0.000000151 0.000000210 -0.000001240 38 1 -0.000000091 0.000000443 0.000000544 39 1 -0.000000081 0.000000777 0.000000119 40 1 0.000000109 -0.000000660 -0.000000316 41 1 -0.000000073 0.000000886 0.000000052 42 1 -0.000000082 -0.000001010 0.000001000 43 1 0.000000162 -0.000001036 -0.000000563 44 1 -0.000000268 0.000000288 0.000001773 45 1 0.000000121 -0.000000601 -0.000000465 46 1 -0.000000004 0.000000675 -0.000000070 47 1 0.000000090 -0.000000124 -0.000000239 48 1 -0.000000103 0.000001150 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001773 RMS 0.000000495 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 0.000000035 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -5.41D-11 DEPred=-8.23D-12 R= 6.57D+00 Trust test= 6.57D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.61677480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -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 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.037613D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735717 2.573462 2 9 0 -3.567710 -1.080794 1.756225 3 9 0 -7.015168 -1.102655 -1.407322 4 8 0 -0.869542 0.254829 -1.276635 5 7 0 -2.101409 2.039943 0.701046 6 7 0 1.542115 -1.029968 0.243579 7 7 0 -1.792103 2.733221 -0.416303 8 7 0 -3.458178 3.759797 0.705525 9 7 0 8.625532 0.996987 -1.659486 10 6 0 -1.554067 -0.222831 -0.148144 11 6 0 -0.890936 -1.577610 0.259577 12 6 0 -1.412761 0.801643 1.002525 13 6 0 -3.035296 -0.462275 -0.472182 14 6 0 -0.803688 -2.531200 -0.935091 15 6 0 0.471255 -1.400490 0.875065 16 6 0 -3.968249 -0.876541 0.479100 17 6 0 -3.517117 -0.278018 -1.770391 18 6 0 2.642940 -0.980770 1.068929 19 6 0 -5.306171 -1.098197 0.197466 20 6 0 -4.851315 -0.488166 -2.104644 21 6 0 -3.097126 2.664165 1.351991 22 6 0 2.394492 -1.330959 2.373640 23 6 0 -5.726277 -0.895030 -1.109078 24 6 0 3.935802 -0.567074 0.504067 25 6 0 -2.635844 3.752547 -0.368705 26 6 0 5.120709 -0.612733 1.253602 27 6 0 3.993189 -0.111745 -0.821292 28 6 0 6.326436 -0.211347 0.702654 29 6 0 5.194612 0.291318 -1.382620 30 6 0 6.371497 0.245310 -0.622800 31 6 0 7.614122 0.659722 -1.195116 32 1 0 -1.539170 -2.019390 1.023188 33 1 0 -0.350880 1.020550 1.141922 34 1 0 -1.825742 0.413264 1.933561 35 1 0 -0.142110 -2.116935 -1.697046 36 1 0 -1.792074 -2.691362 -1.373484 37 1 0 -0.407296 -3.498353 -0.614838 38 1 0 -1.043315 1.214365 -1.337384 39 1 0 -2.808363 0.031733 -2.530128 40 1 0 -5.993342 -1.417626 0.971694 41 1 0 -5.213286 -0.341973 -3.116031 42 1 0 -3.514925 2.294128 2.278039 43 1 0 3.077213 -1.367813 3.210360 44 1 0 -2.648505 4.514065 -1.136259 45 1 0 5.108015 -0.972594 2.277356 46 1 0 3.076930 -0.078946 -1.400263 47 1 0 7.237939 -0.251514 1.289543 48 1 0 5.229500 0.643856 -2.408096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623875 4.273435 6.295123 0.000000 5 N 5.083536 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329259 8.715380 3.126954 4.786324 7 N 5.943740 4.734910 6.555644 2.780956 1.350842 8 N 7.164158 4.954522 6.384335 4.786940 2.190603 9 N 9.356667 12.831969 15.783016 9.531726 11.033002 10 C 3.868399 2.901290 5.673028 1.403647 2.478074 11 C 2.836042 3.106752 6.364775 2.391284 3.840160 12 C 3.680470 2.958960 6.389106 2.405964 1.448624 13 C 5.015975 2.373148 4.138110 2.419064 2.917140 14 C 3.915305 4.121490 6.391106 2.807658 5.025572 15 C 1.752094 4.146311 7.832275 3.027810 4.299472 16 C 5.225327 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672217 18 C 2.539673 6.249364 9.971245 4.400671 5.636389 19 C 6.528648 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671747 21 C 5.965248 3.795995 6.095391 4.204368 1.343442 22 C 1.713746 5.999303 10.143446 5.147149 5.862906 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624598 11.129420 5.190159 6.579000 25 C 7.083943 5.361427 6.620438 4.022213 2.088780 26 C 4.709848 8.715523 12.433827 6.560325 7.713688 27 C 4.973597 8.046729 11.068390 4.897741 6.640135 28 C 6.084224 9.987997 13.536795 7.477767 8.723352 29 C 6.292200 9.408153 12.289122 6.065190 7.786609 30 C 6.770532 10.305638 13.477214 7.270505 8.761473 31 C 8.196128 11.695007 14.736592 8.493711 9.994597 32 H 2.772038 2.352293 6.060886 3.302977 4.110726 33 H 3.292277 3.891145 7.444420 2.589355 2.073134 34 H 3.408389 2.301763 6.355285 3.353323 2.059409 35 H 4.377547 4.973270 6.953534 2.516181 5.183564 36 H 4.786381 3.942321 5.459473 3.088768 5.175385 37 H 3.819860 4.631927 7.073286 3.839013 5.939216 38 H 5.213677 4.605513 6.405974 0.977035 2.440561 39 H 6.462999 4.493011 4.499416 2.319492 3.869519 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754752 5.470592 42 H 5.868736 3.415432 6.113241 4.877756 2.132966 43 H 2.449011 6.808222 11.101777 6.192170 6.687868 44 H 8.019498 6.365050 7.119604 4.617955 3.129902 45 H 4.442810 8.692036 12.671438 7.061770 7.970942 46 H 4.898033 7.424175 10.143889 3.962490 5.976653 47 H 6.786612 10.847468 14.530953 8.518972 9.634340 48 H 7.114954 9.884680 12.409019 6.215292 8.084432 6 7 8 9 10 6 N 0.000000 7 N 5.070902 0.000000 8 N 6.939609 2.255696 0.000000 9 N 7.609533 10.634243 12.619130 0.000000 10 C 3.223548 2.977719 4.496188 10.363221 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558383 2.426513 3.608685 10.387097 1.547111 13 C 4.667685 3.429263 4.403602 11.811606 1.535048 14 C 3.024194 5.381471 7.022434 10.093713 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556516 16 C 5.517529 4.309030 4.669804 12.910731 2.578574 17 C 5.497029 3.725156 4.736833 12.209908 2.547213 18 C 1.376749 5.972374 7.734899 6.866381 4.435156 19 C 6.848781 5.234993 5.222385 14.210222 3.868332 20 C 6.832543 4.752537 5.280442 13.565738 3.843193 21 C 6.033055 2.198800 1.322379 12.217577 3.600859 22 C 2.313937 6.467528 7.934239 7.778900 4.814402 23 C 7.394417 5.396467 5.486754 14.486445 4.333887 24 C 2.451910 6.674422 8.569324 5.396371 5.539183 25 C 6.379866 1.324081 1.352869 11.665240 4.125836 26 C 3.741733 7.859450 9.644517 4.833329 6.831512 27 C 2.825747 6.459678 8.534803 4.836368 5.589054 28 C 4.875512 8.708227 10.559766 3.510786 7.926306 29 C 4.210826 7.463970 9.553087 3.513664 6.879895 30 C 5.069505 8.536786 10.523240 2.592375 7.953555 31 C 6.464841 9.663488 11.654129 1.162900 9.269884 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931736 2.727349 4.165239 9.403426 2.158223 34 H 4.035024 3.302301 3.920739 11.067061 2.193609 35 H 2.790006 5.280795 7.162725 9.304272 2.824952 36 H 4.061027 5.508384 6.979658 11.054965 2.766180 37 H 3.260369 6.386675 7.983231 10.143537 3.501704 38 H 3.771064 1.927692 4.060082 9.676653 1.934087 39 H 5.267572 3.577579 4.978972 11.507549 2.704054 40 H 7.580471 6.066834 5.770928 15.048752 4.731673 41 H 7.575999 5.333839 5.874454 13.979529 4.713006 42 H 6.384536 3.228064 2.150396 12.828771 4.008293 43 H 3.357448 7.326759 8.676284 7.751873 5.834320 44 H 7.085306 2.103133 2.148642 11.821486 4.961084 45 H 4.105506 8.282541 9.911903 5.634794 7.129413 46 H 2.441785 5.708235 7.866252 5.657898 4.799442 47 H 5.843153 9.662308 11.438470 3.490120 8.908824 48 H 4.840441 7.591811 9.740609 3.495447 7.202452 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840870 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430588 5.906456 4.277753 2.220352 19 C 4.441621 4.406376 2.451469 4.858862 5.824875 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574180 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543371 7.039904 5.328388 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144496 26 C 6.169193 6.689524 8.337948 6.600710 4.730885 27 C 5.212649 5.777965 7.045875 5.373708 4.116128 28 C 7.358902 7.810969 9.438497 7.674802 5.977201 29 C 6.574465 7.043204 8.314336 6.644282 5.501769 30 C 7.539533 7.971566 9.434571 7.699988 6.305959 31 C 8.913910 9.291630 10.732735 9.006060 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163328 4.173768 3.550876 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939889 40 H 5.154343 5.089973 3.427464 5.639893 6.465342 41 H 5.621765 5.719646 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923203 6.399907 5.613214 43 H 4.949479 5.453525 7.193322 5.796518 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982858 45 H 6.358057 6.877036 8.610104 6.906323 4.863029 46 H 4.554670 5.167800 6.194157 4.614014 3.703126 47 H 8.300480 8.719296 10.425327 8.649492 6.876041 48 H 7.036414 7.468391 8.560265 6.974961 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638266 6.819230 0.000000 19 C 1.385093 2.783140 7.997599 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310697 6.805441 4.513112 4.996268 22 C 6.654341 7.295807 1.373546 8.005630 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910146 7.797609 1.470274 9.262297 9.166516 25 C 4.891067 4.357387 7.234407 5.566051 5.089739 26 C 9.125711 9.157980 2.511751 10.491469 10.523051 27 C 8.103112 7.571865 2.480184 9.406862 8.945051 28 C 10.318575 10.149676 3.780782 11.677296 11.528211 29 C 9.422734 8.738921 3.760231 10.709522 10.101959 30 C 10.458637 9.968728 4.274034 11.783284 11.343957 31 C 11.803153 11.185472 5.703488 13.113487 12.551175 32 H 2.739080 3.840407 4.309393 3.964934 4.806067 33 H 4.138073 4.493651 3.601884 5.471379 5.750681 34 H 2.892990 4.130118 4.760256 4.172760 5.125794 35 H 4.573131 3.844173 4.086318 5.594151 4.999564 36 H 3.385466 2.992914 5.344236 4.165925 3.840263 37 H 4.555325 4.623510 4.298515 5.515393 5.570462 38 H 4.028243 2.921369 4.919089 5.086811 4.241245 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647870 1.083359 3.410568 41 H 3.841985 2.166063 8.924250 3.399966 1.084112 42 H 3.673531 4.796428 7.078574 4.364083 5.360504 43 H 7.572296 8.335509 2.219036 8.912426 9.585645 44 H 5.780116 4.911280 7.940747 6.351339 5.550897 45 H 9.253189 9.552988 2.745352 10.620592 10.891503 46 H 7.335033 6.607426 2.664310 8.594649 7.969987 47 H 11.252827 11.181910 4.657736 12.619992 12.558924 48 H 9.759411 8.818154 4.628111 10.992000 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063315 8.846821 0.000000 24 C 7.786010 2.540563 9.801303 0.000000 25 C 2.087619 7.659423 5.630178 7.912482 0.000000 26 C 8.847630 3.033577 11.104911 1.402816 9.047191 27 C 7.918422 3.774904 9.755223 1.402566 7.686460 28 C 9.873891 4.416549 12.207279 2.425100 9.858130 29 C 9.047731 4.958018 10.988542 2.425083 8.621147 30 C 9.970230 5.223011 12.161126 2.803999 9.669409 31 C 11.190906 6.628979 13.430968 4.233473 10.738264 32 H 4.946820 4.215609 4.831418 5.688060 6.037824 33 H 3.207408 3.818872 6.134438 4.615522 3.868703 34 H 2.649754 4.587631 5.116977 6.016635 4.136121 35 H 6.394347 4.860308 5.746449 4.886341 6.514141 36 H 6.149231 5.780915 4.332974 6.391116 6.576131 37 H 7.005728 4.634502 5.942484 5.357876 7.589635 38 H 3.681413 5.662940 5.141186 5.599649 3.149104 39 H 4.699354 7.278294 3.375277 7.419479 4.306503 40 H 5.019334 8.504630 2.161953 9.976473 6.308736 41 H 5.786037 9.433603 2.144037 9.841828 5.563821 42 H 1.081225 6.933369 5.151054 8.175988 3.147224 43 H 7.604791 1.080540 9.817458 2.949980 8.465625 44 H 3.132855 8.480302 6.223482 8.477130 1.081300 45 H 9.022564 2.738777 11.351468 2.164044 9.449653 46 H 7.295104 4.034303 8.845747 2.145321 6.955591 47 H 10.738652 5.079315 13.199938 3.408909 10.783037 48 H 9.356955 5.899335 11.139330 3.408914 8.699811 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711249 4.899718 6.804195 6.136577 6.993254 34 H 7.054658 6.459474 8.268209 7.765134 8.588244 35 H 6.218216 4.678508 7.157647 5.863374 7.011511 36 H 7.681722 6.358350 8.739052 7.596726 8.708127 37 H 6.509739 5.556618 7.608110 6.806796 7.743844 38 H 6.931572 5.233669 7.778665 6.306013 7.511933 39 H 8.809207 7.014401 9.693014 8.088991 9.378345 40 H 11.146724 10.229903 12.381616 11.560000 12.577640 41 H 11.223122 9.490944 12.155846 10.570247 11.864582 42 H 9.169159 8.471473 10.276752 9.657521 10.504945 43 H 2.928297 4.320988 4.264207 5.322740 5.305431 44 H 9.610213 8.099964 10.308282 8.911048 9.992315 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308622 3.266093 0.000000 34 H 9.947884 2.613180 1.780647 0.000000 35 H 8.253538 3.059570 4.236407 4.734748 0.000000 36 H 9.986897 2.501909 4.709841 4.536120 1.776806 37 H 9.053698 2.480242 4.848698 4.879249 1.774771 38 H 8.676352 4.034271 2.581471 3.457316 3.469739 39 H 10.526387 4.294649 4.527796 4.586461 3.524161 40 H 13.934616 4.494932 6.149069 4.652552 6.469013 41 H 13.009062 5.783251 6.605273 6.127333 5.557053 42 H 11.772416 4.907616 3.594989 2.551402 6.828958 43 H 6.640984 5.149686 4.662031 5.370421 5.916744 44 H 10.962707 6.969926 4.761706 5.188189 7.111025 45 H 4.582913 6.844982 5.921264 7.079250 6.683502 46 H 4.601502 5.562987 4.406981 5.949189 3.821479 47 H 2.673087 8.957342 7.696110 9.110818 8.177079 48 H 2.675442 8.042480 6.624588 8.287316 6.081262 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810021 0.000000 39 H 3.128244 4.679206 2.436524 0.000000 40 H 4.977239 6.168502 6.063166 4.950504 0.000000 41 H 4.501198 6.270267 4.793165 2.503316 4.298257 42 H 6.415368 7.181847 4.510657 5.360609 4.650398 43 H 6.817138 5.595815 6.657955 8.339780 9.342862 44 H 7.260023 8.336291 3.674930 4.696778 7.128559 45 H 7.993374 6.720334 7.462439 9.316094 11.186730 46 H 5.525635 4.944600 4.318915 5.993790 9.470379 47 H 9.725518 8.521634 8.810716 10.751665 13.286370 48 H 7.841977 7.221297 6.389062 8.062061 11.900625 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478929 7.598376 0.000000 44 H 5.837697 4.163681 9.288350 0.000000 45 H 11.662571 9.220985 2.269549 10.095534 0.000000 46 H 8.469990 7.912897 4.787382 7.344798 4.295206 47 H 13.207962 11.094210 4.716705 11.239975 2.456076 48 H 10.513078 10.057248 6.343990 8.868994 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383612521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3564. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3583 805. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3564. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3314 2886. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000205 -0.000001022 -0.000000620 2 9 0.000000057 -0.000000844 -0.000000212 3 9 0.000000015 0.000000164 -0.000000166 4 8 -0.000000104 0.000000411 0.000000180 5 7 -0.000000036 -0.000000392 0.000000934 6 7 0.000000048 -0.000000136 -0.000000429 7 7 -0.000000237 -0.000000032 0.000001045 8 7 -0.000000245 -0.000000538 0.000001440 9 7 -0.000000159 0.000001016 0.000000183 10 6 -0.000000008 -0.000000034 -0.000000011 11 6 0.000000077 -0.000000159 -0.000000514 12 6 -0.000000016 -0.000000416 0.000000379 13 6 0.000000005 0.000000022 -0.000000112 14 6 0.000000108 0.000000305 -0.000000875 15 6 0.000000091 -0.000000182 -0.000000505 16 6 0.000000057 -0.000000365 -0.000000232 17 6 -0.000000025 0.000000468 0.000000083 18 6 0.000000020 -0.000000242 -0.000000383 19 6 0.000000062 -0.000000346 -0.000000195 20 6 -0.000000011 0.000000529 0.000000003 21 6 -0.000000078 -0.000000593 0.000001083 22 6 0.000000123 -0.000000707 -0.000000493 23 6 -0.000000006 0.000000114 -0.000000148 24 6 0.000000055 -0.000000013 -0.000000234 25 6 -0.000000139 0.000000174 0.000001598 26 6 0.000000076 -0.000000198 -0.000000338 27 6 -0.000000056 0.000000488 -0.000000136 28 6 0.000000005 0.000000030 -0.000000147 29 6 -0.000000095 0.000000768 -0.000000061 30 6 -0.000000079 0.000000516 0.000000001 31 6 0.000000121 0.000000890 -0.000000034 32 1 0.000000157 -0.000000468 -0.000000662 33 1 -0.000000011 -0.000000437 0.000000421 34 1 0.000000043 -0.000000793 0.000000232 35 1 0.000000052 0.000000612 -0.000000739 36 1 0.000000095 0.000000414 -0.000000901 37 1 0.000000155 0.000000195 -0.000001243 38 1 -0.000000107 0.000000445 0.000000484 39 1 -0.000000075 0.000000798 0.000000132 40 1 0.000000081 -0.000000667 -0.000000314 41 1 -0.000000083 0.000000880 0.000000064 42 1 -0.000000040 -0.000001024 0.000000967 43 1 0.000000152 -0.000001031 -0.000000556 44 1 -0.000000261 0.000000273 0.000001778 45 1 0.000000106 -0.000000568 -0.000000470 46 1 -0.000000055 0.000000652 -0.000000095 47 1 0.000000047 -0.000000097 -0.000000274 48 1 -0.000000089 0.000001141 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000494 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 0.000000034 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 2.91D-11 DEPred=-3.04D-12 R=-9.58D+00 Trust test=-9.58D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.14666665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 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-0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00000 -0.00000 0.01445 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12796 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.245160D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735715 2.573461 2 9 0 -3.567716 -1.080801 1.756221 3 9 0 -7.015164 -1.102653 -1.407337 4 8 0 -0.869541 0.254838 -1.276628 5 7 0 -2.101414 2.039942 0.701059 6 7 0 1.542117 -1.029969 0.243577 7 7 0 -1.792107 2.733226 -0.416286 8 7 0 -3.458190 3.759791 0.705542 9 7 0 8.625537 0.996968 -1.659497 10 6 0 -1.554068 -0.222828 -0.148140 11 6 0 -0.890935 -1.577608 0.259576 12 6 0 -1.412765 0.801642 1.002533 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803686 -2.531193 -0.935096 15 6 0 0.471257 -1.400489 0.875064 16 6 0 -3.968251 -0.876543 0.479095 17 6 0 -3.517113 -0.278011 -1.770391 18 6 0 2.642941 -0.980768 1.068928 19 6 0 -5.306172 -1.098200 0.197456 20 6 0 -4.851310 -0.488159 -2.104649 21 6 0 -3.097136 2.664157 1.352004 22 6 0 2.394493 -1.330954 2.373639 23 6 0 -5.726274 -0.895028 -1.109088 24 6 0 3.935803 -0.567074 0.504064 25 6 0 -2.635851 3.752550 -0.368684 26 6 0 5.120705 -0.612697 1.253611 27 6 0 3.993197 -0.111784 -0.821307 28 6 0 6.326432 -0.211316 0.702660 29 6 0 5.194621 0.291273 -1.382638 30 6 0 6.371501 0.245300 -0.622807 31 6 0 7.614126 0.659708 -1.195126 32 1 0 -1.539168 -2.019391 1.023186 33 1 0 -0.350884 1.020550 1.141933 34 1 0 -1.825746 0.413259 1.933568 35 1 0 -0.142109 -2.116925 -1.697050 36 1 0 -1.792073 -2.691355 -1.373489 37 1 0 -0.407292 -3.498347 -0.614846 38 1 0 -1.043317 1.214374 -1.337374 39 1 0 -2.808357 0.031745 -2.530125 40 1 0 -5.993345 -1.417632 0.971681 41 1 0 -5.213278 -0.341961 -3.116037 42 1 0 -3.514937 2.294114 2.278048 43 1 0 3.077213 -1.367810 3.210359 44 1 0 -2.648512 4.514072 -1.136235 45 1 0 5.108006 -0.972524 2.277377 46 1 0 3.076943 -0.079012 -1.400287 47 1 0 7.237931 -0.251455 1.289559 48 1 0 5.229514 0.643781 -2.408124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623871 4.273436 6.295121 0.000000 5 N 5.083532 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126954 4.786330 7 N 5.943736 4.734910 6.555644 2.780957 1.350842 8 N 7.164155 4.954518 6.384331 4.786939 2.190603 9 N 9.356669 12.831979 15.783014 9.531729 11.033018 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391283 3.840160 12 C 3.680467 2.958962 6.389108 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915307 4.121491 6.391104 2.807660 5.025572 15 C 1.752095 4.146316 7.832277 3.027808 4.299473 16 C 5.225331 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249371 9.971246 4.400669 5.636392 19 C 6.528653 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965245 3.795991 6.095389 4.204367 1.343442 22 C 1.713746 5.999310 10.143449 5.147145 5.862904 23 C 7.489791 3.592197 1.339141 4.993808 5.003028 24 C 3.981608 7.624606 11.129420 5.190158 6.579007 25 C 7.083938 5.361425 6.620437 4.022213 2.088780 26 C 4.709848 8.715526 12.433826 6.560318 7.713677 27 C 4.973598 8.046742 11.068391 4.897750 6.640166 28 C 6.084225 9.988001 13.536793 7.477761 8.723346 29 C 6.292201 9.408166 12.289122 6.065198 7.786640 30 C 6.770533 10.305647 13.477213 7.270506 8.761486 31 C 8.196129 11.695017 14.736590 8.493714 9.994613 32 H 2.772039 2.352297 6.060890 3.302977 4.110726 33 H 3.292272 3.891148 7.444420 2.589354 2.073134 34 H 3.408386 2.301766 6.355289 3.353323 2.059409 35 H 4.377549 4.973270 6.953529 2.516182 5.183565 36 H 4.786383 3.942319 5.459470 3.088770 5.175385 37 H 3.819863 4.631929 7.073285 3.839014 5.939216 38 H 5.213673 4.605513 6.405972 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319490 3.869519 40 H 6.929779 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868734 3.415427 6.113238 4.877754 2.132966 43 H 2.449010 6.808229 11.101780 6.192165 6.687865 44 H 8.019493 6.365049 7.119603 4.617956 3.129902 45 H 4.442810 8.692036 12.671437 7.061759 7.970913 46 H 4.898034 7.424192 10.143891 3.962510 5.976705 47 H 6.786612 10.847469 14.530950 8.518964 9.634323 48 H 7.114955 9.884696 12.409019 6.215307 8.084479 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939616 2.255696 0.000000 9 N 7.609534 10.634259 12.619154 0.000000 10 C 3.223551 2.977720 4.496187 10.363226 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387110 1.547112 13 C 4.667686 3.429264 4.403600 11.811609 1.535048 14 C 3.024191 5.381473 7.022433 10.093707 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517532 4.309030 4.669800 12.910736 2.578575 17 C 5.497028 3.725157 4.736830 12.209906 2.547212 18 C 1.376750 5.972375 7.734904 6.866381 4.435156 19 C 6.848783 5.234993 5.222381 14.210225 3.868332 20 C 6.832542 4.752537 5.280439 13.565735 3.843193 21 C 6.033063 2.198800 1.322379 12.217599 3.600857 22 C 2.313936 6.467524 7.934237 7.778902 4.814400 23 C 7.394418 5.396468 5.486749 14.486444 4.333887 24 C 2.451910 6.674427 8.569334 5.396371 5.539184 25 C 6.379872 1.324081 1.352869 11.665260 4.125836 26 C 3.741735 7.859436 9.644504 4.833329 6.831508 27 C 2.825746 6.459711 8.534842 4.836369 5.589064 28 C 4.875513 8.708218 10.559759 3.510786 7.926303 29 C 4.210825 7.464003 9.553127 3.513664 6.879905 30 C 5.069505 8.536798 10.523258 2.592375 7.953558 31 C 6.464841 9.663503 11.654150 1.162900 9.269888 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931744 2.727349 4.165240 9.403441 2.158223 34 H 4.035031 3.302301 3.920739 11.067074 2.193609 35 H 2.790004 5.280797 7.162724 9.304265 2.824952 36 H 4.061025 5.508386 6.979656 11.054959 2.766180 37 H 3.260364 6.386676 7.983230 10.143527 3.501704 38 H 3.771067 1.927694 4.060082 9.676660 1.934087 39 H 5.267569 3.577580 4.978970 11.507545 2.704053 40 H 7.580475 6.066834 5.770923 15.048757 4.731674 41 H 7.575996 5.333839 5.874451 13.979522 4.713006 42 H 6.384543 3.228064 2.150396 12.828794 4.008290 43 H 3.357448 7.326755 8.676283 7.751875 5.834318 44 H 7.085311 2.103133 2.148642 11.821506 4.961084 45 H 4.105510 8.282510 9.911870 5.634794 7.129404 46 H 2.441782 5.708291 7.866313 5.657899 4.799460 47 H 5.843155 9.662288 11.438451 3.490120 8.908818 48 H 4.840440 7.591862 9.740669 3.495448 7.202467 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858860 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574178 6.191600 4.755696 2.439139 23 C 5.071456 5.093525 2.798980 5.190297 6.527000 24 C 4.937444 5.543377 7.039905 5.328386 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144496 26 C 6.169195 6.689515 8.337945 6.600717 4.730886 27 C 5.212647 5.777990 7.045881 5.373693 4.116127 28 C 7.358904 7.810965 9.438495 7.674807 5.977202 29 C 6.574464 7.043228 8.314342 6.644268 5.501768 30 C 7.539533 7.971577 9.434572 7.699983 6.305959 31 C 8.913910 9.291642 10.732738 9.006054 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550873 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621765 5.719646 3.427543 5.384584 7.025902 42 H 5.094099 2.876376 3.923199 6.399904 5.613216 43 H 4.949479 5.453524 7.193322 5.796519 3.499383 44 H 6.491990 4.459096 5.035332 7.285575 6.982858 45 H 6.358061 6.877015 8.610098 6.906340 4.863032 46 H 4.554666 5.167840 6.194168 4.613987 3.703124 47 H 8.300482 8.719285 10.425322 8.649502 6.876043 48 H 7.036411 7.468425 8.560274 6.974939 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749316 4.310694 6.805446 4.513108 4.996266 22 C 6.654344 7.295804 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797607 1.470274 9.262300 9.166514 25 C 4.891066 4.357388 7.234409 5.566049 5.089739 26 C 9.125711 9.157975 2.511752 10.491469 10.523046 27 C 8.103120 7.571866 2.480184 9.406868 8.945051 28 C 10.318576 10.149671 3.780783 11.677297 11.528207 29 C 9.422742 8.738922 3.760231 10.709528 10.101958 30 C 10.458642 9.968725 4.274034 11.783287 11.343954 31 C 11.803158 11.185470 5.703488 13.113490 12.551172 32 H 2.739084 3.840409 4.309393 3.964938 4.806070 33 H 4.138074 4.493651 3.601887 5.471381 5.750681 34 H 2.892993 4.130120 4.760260 4.172763 5.125796 35 H 4.573130 3.844169 4.086318 5.594148 4.999559 36 H 3.385463 2.992913 5.344236 4.165922 3.840261 37 H 4.555325 4.623509 4.298514 5.515393 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673526 4.796425 7.078579 4.364078 5.360501 43 H 7.572299 8.335507 2.219037 8.912430 9.585645 44 H 5.780115 4.911281 7.940749 6.351337 5.550897 45 H 9.253187 9.552981 2.745353 10.620591 10.891498 46 H 7.335045 6.607432 2.664309 8.594657 7.969989 47 H 11.252826 11.181903 4.657736 12.619991 12.558918 48 H 9.759421 8.818157 4.628111 10.992007 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063312 8.846823 0.000000 24 C 7.786019 2.540563 9.801303 0.000000 25 C 2.087619 7.659420 5.630177 7.912489 0.000000 26 C 8.847619 3.033576 11.104909 1.402817 9.047176 27 C 7.918457 3.774906 9.755225 1.402566 7.686496 28 C 9.873887 4.416549 12.207277 2.425100 9.858120 29 C 9.047767 4.958019 10.988544 2.425083 8.621185 30 C 9.970247 5.223012 12.161125 2.803999 9.669424 31 C 11.190926 6.628981 13.430967 4.233473 10.738282 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207410 3.818870 6.134439 4.615529 3.868703 34 H 2.649753 4.587631 5.116980 6.016642 4.136121 35 H 6.394346 4.860309 5.746445 4.886339 6.514142 36 H 6.149229 5.780916 4.332971 6.391114 6.576132 37 H 7.005727 4.634504 5.942484 5.357873 7.589636 38 H 3.681413 5.662936 5.141184 5.599650 3.149105 39 H 4.699352 7.278290 3.375277 7.419474 4.306504 40 H 5.019330 8.504635 2.161953 9.976477 6.308734 41 H 5.786035 9.433601 2.144037 9.841824 5.563821 42 H 1.081225 6.933370 5.151051 8.175998 3.147224 43 H 7.604790 1.080540 9.817461 2.949981 8.465621 44 H 3.132855 8.480298 6.223481 8.477136 1.081300 45 H 9.022534 2.738775 11.351465 2.164044 9.449618 46 H 7.295158 4.034305 8.845751 2.145321 6.955651 47 H 10.738636 5.079315 13.199935 3.408909 10.783014 48 H 9.357008 5.899337 11.139332 3.408915 8.699870 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135812 8.077100 7.514724 8.391472 33 H 5.711239 4.899748 6.804190 6.136606 6.993266 34 H 7.054651 6.459497 8.268206 7.765156 8.588254 35 H 6.218224 4.678491 7.157652 5.863358 7.011506 36 H 7.681729 6.358336 8.739057 7.596713 8.708123 37 H 6.509751 5.556594 7.608117 6.806773 7.743835 38 H 6.931562 5.233688 7.778659 6.306031 7.511939 39 H 8.809200 7.014400 9.693006 8.088989 9.378340 40 H 11.146726 10.229911 12.381619 11.560007 12.577644 41 H 11.223116 9.490941 12.155840 10.570243 11.864576 42 H 9.169151 8.471507 10.276749 9.657557 10.504963 43 H 2.928296 4.320991 4.264207 5.322744 5.305433 44 H 9.610196 8.100002 10.308271 8.911088 9.992330 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308636 3.266092 0.000000 34 H 9.947896 2.613179 1.780647 0.000000 35 H 8.253533 3.059570 4.236408 4.734749 0.000000 36 H 9.986892 2.501908 4.709841 4.536120 1.776806 37 H 9.053689 2.480242 4.848698 4.879250 1.774771 38 H 8.676359 4.034271 2.581471 3.457317 3.469740 39 H 10.526382 4.294650 4.527794 4.586462 3.524156 40 H 13.934621 4.494937 6.149071 4.652555 6.469010 41 H 13.009056 5.783253 6.605272 6.127335 5.557047 42 H 11.772437 4.907613 3.594990 2.551402 6.828956 43 H 6.640987 5.149686 4.662028 5.370420 5.916746 44 H 10.962725 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844987 5.921238 7.079231 6.683519 46 H 4.601503 5.562982 4.407030 5.949225 3.821447 47 H 2.673087 8.957344 7.696096 9.110808 8.177090 48 H 2.675443 8.042477 6.624629 8.287347 6.081238 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128245 4.679205 2.436521 0.000000 40 H 4.977236 6.168503 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793162 2.503316 4.298257 42 H 6.415363 7.181845 4.510657 5.360606 4.650394 43 H 6.817139 5.595816 6.657952 8.339776 9.342868 44 H 7.260025 8.336292 3.674931 4.696779 7.128557 45 H 7.993390 6.720361 7.462420 9.316085 11.186731 46 H 5.525610 4.944559 4.318952 5.993794 9.470388 47 H 9.725528 8.521649 8.810703 10.751655 13.286371 48 H 7.841956 7.221264 6.389091 8.062062 11.900633 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478927 7.598377 0.000000 44 H 5.837697 4.163681 9.288345 0.000000 45 H 11.662565 9.220958 2.269543 10.095497 0.000000 46 H 8.469988 7.912949 4.787386 7.344861 4.295206 47 H 13.207955 11.094197 4.716704 11.239950 2.456075 48 H 10.513075 10.057298 6.343994 8.869056 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380224710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2405 726. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000099 -0.000000791 -0.000000627 2 9 0.000000147 -0.000000817 -0.000000287 3 9 -0.000000011 0.000000156 -0.000000171 4 8 -0.000000017 0.000000439 0.000000123 5 7 -0.000000215 -0.000000313 0.000000774 6 7 0.000000067 0.000000099 -0.000000347 7 7 -0.000000037 0.000000131 0.000001115 8 7 -0.000000105 -0.000000366 0.000001616 9 7 -0.000000098 0.000001046 0.000000154 10 6 0.000000018 -0.000000033 0.000000013 11 6 0.000000080 -0.000000123 -0.000000535 12 6 -0.000000011 -0.000000463 0.000000342 13 6 -0.000000022 0.000000017 -0.000000037 14 6 0.000000081 0.000000290 -0.000000888 15 6 0.000000127 -0.000000424 -0.000000475 16 6 0.000000059 -0.000000393 -0.000000131 17 6 -0.000000038 0.000000476 0.000000025 18 6 0.000000057 -0.000000279 -0.000000438 19 6 0.000000039 -0.000000341 -0.000000239 20 6 -0.000000080 0.000000522 0.000000001 21 6 -0.000000084 -0.000000744 0.000001156 22 6 0.000000161 -0.000000829 -0.000000528 23 6 0.000000055 0.000000132 -0.000000129 24 6 0.000000052 0.000000025 -0.000000313 25 6 -0.000000262 -0.000000168 0.000001398 26 6 0.000000061 -0.000000209 -0.000000351 27 6 -0.000000014 0.000000503 -0.000000100 28 6 0.000000016 0.000000065 -0.000000258 29 6 -0.000000025 0.000000765 0.000000028 30 6 -0.000000031 0.000000556 -0.000000082 31 6 -0.000000146 0.000000787 0.000000094 32 1 0.000000100 -0.000000459 -0.000000657 33 1 -0.000000030 -0.000000439 0.000000431 34 1 0.000000011 -0.000000833 0.000000256 35 1 0.000000050 0.000000616 -0.000000732 36 1 0.000000091 0.000000412 -0.000000905 37 1 0.000000149 0.000000211 -0.000001238 38 1 -0.000000078 0.000000435 0.000000540 39 1 -0.000000088 0.000000771 0.000000136 40 1 0.000000103 -0.000000663 -0.000000311 41 1 -0.000000072 0.000000884 0.000000058 42 1 -0.000000074 -0.000001004 0.000000980 43 1 0.000000160 -0.000001034 -0.000000560 44 1 -0.000000267 0.000000294 0.000001765 45 1 0.000000113 -0.000000602 -0.000000473 46 1 -0.000000029 0.000000676 -0.000000077 47 1 0.000000052 -0.000000125 -0.000000261 48 1 -0.000000113 0.000001148 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001765 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000029 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -9.55D-12 DEPred=-7.25D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.44732561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12353 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13224 D5 -2.78680 0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D10 -0.99325 0.00000 0.00000 0.00000 0.00000 -0.99324 D11 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-0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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 0.000014 0.000004 NO Predicted change in Energy=-3.542305D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735715 2.573462 2 9 0 -3.567711 -1.080798 1.756224 3 9 0 -7.015167 -1.102654 -1.407326 4 8 0 -0.869542 0.254833 -1.276633 5 7 0 -2.101411 2.039942 0.701051 6 7 0 1.542116 -1.029968 0.243578 7 7 0 -1.792105 2.733222 -0.416297 8 7 0 -3.458181 3.759795 0.705532 9 7 0 8.625534 0.996979 -1.659490 10 6 0 -1.554068 -0.222830 -0.148143 11 6 0 -0.890935 -1.577609 0.259576 12 6 0 -1.412763 0.801642 1.002528 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803687 -2.531197 -0.935094 15 6 0 0.471256 -1.400490 0.875064 16 6 0 -3.968249 -0.876543 0.479098 17 6 0 -3.517116 -0.278015 -1.770391 18 6 0 2.642940 -0.980769 1.068929 19 6 0 -5.306171 -1.098199 0.197463 20 6 0 -4.851314 -0.488163 -2.104645 21 6 0 -3.097129 2.664162 1.351996 22 6 0 2.394492 -1.330956 2.373639 23 6 0 -5.726276 -0.895029 -1.109081 24 6 0 3.935802 -0.567074 0.504066 25 6 0 -2.635847 3.752548 -0.368697 26 6 0 5.120707 -0.612720 1.253606 27 6 0 3.993192 -0.111759 -0.821297 28 6 0 6.326435 -0.211336 0.702656 29 6 0 5.194616 0.291301 -1.382626 30 6 0 6.371499 0.245306 -0.622802 31 6 0 7.614124 0.659716 -1.195119 32 1 0 -1.539169 -2.019390 1.023187 33 1 0 -0.350882 1.020549 1.141926 34 1 0 -1.825744 0.413262 1.933563 35 1 0 -0.142109 -2.116931 -1.697048 36 1 0 -1.792073 -2.691359 -1.373487 37 1 0 -0.407294 -3.498350 -0.614842 38 1 0 -1.043315 1.214368 -1.337380 39 1 0 -2.808362 0.031738 -2.530127 40 1 0 -5.993342 -1.417630 0.971690 41 1 0 -5.213284 -0.341968 -3.116032 42 1 0 -3.514929 2.294124 2.278043 43 1 0 3.077212 -1.367811 3.210360 44 1 0 -2.648508 4.514068 -1.136251 45 1 0 5.108011 -0.972568 2.277364 46 1 0 3.076935 -0.078970 -1.400272 47 1 0 7.237936 -0.251493 1.289549 48 1 0 5.229506 0.643827 -2.408106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623873 4.273435 6.295123 0.000000 5 N 5.083532 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329260 8.715381 3.126954 4.786326 7 N 5.943737 4.734911 6.555644 2.780956 1.350842 8 N 7.164155 4.954522 6.384335 4.786940 2.190602 9 N 9.356668 12.831972 15.783016 9.531727 11.033008 10 C 3.868397 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680467 2.958960 6.389106 2.405964 1.448624 13 C 5.015974 2.373148 4.138110 2.419065 2.917140 14 C 3.915306 4.121490 6.391106 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027809 4.299473 16 C 5.225327 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249366 9.971245 4.400670 5.636390 19 C 6.528648 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965245 3.795995 6.095391 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147147 5.862905 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624600 11.129420 5.190158 6.579003 25 C 7.083939 5.361427 6.620437 4.022213 2.088780 26 C 4.709848 8.715523 12.433827 6.560323 7.713684 27 C 4.973597 8.046733 11.068391 4.897744 6.640147 28 C 6.084225 9.987997 13.536795 7.477765 8.723350 29 C 6.292200 9.408157 12.289123 6.065193 7.786621 30 C 6.770532 10.305640 13.477214 7.270506 8.761479 31 C 8.196128 11.695010 14.736592 8.493713 9.994604 32 H 2.772038 2.352293 6.060887 3.302977 4.110726 33 H 3.292274 3.891146 7.444420 2.589355 2.073134 34 H 3.408386 2.301764 6.355286 3.353323 2.059409 35 H 4.377549 4.973269 6.953533 2.516181 5.183564 36 H 4.786382 3.942320 5.459472 3.088769 5.175385 37 H 3.819862 4.631927 7.073286 3.839013 5.939216 38 H 5.213674 4.605513 6.405974 0.977034 2.440561 39 H 6.462998 4.493011 4.499415 2.319492 3.869518 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470592 42 H 5.868733 3.415432 6.113241 4.877756 2.132966 43 H 2.449011 6.808223 11.101777 6.192168 6.687866 44 H 8.019495 6.365050 7.119604 4.617956 3.129902 45 H 4.442810 8.692035 12.671437 7.061766 7.970931 46 H 4.898034 7.424180 10.143891 3.962498 5.976673 47 H 6.786612 10.847467 14.530952 8.518969 9.634334 48 H 7.114954 9.884686 12.409020 6.215298 8.084450 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939611 2.255696 0.000000 9 N 7.609534 10.634250 12.619139 0.000000 10 C 3.223549 2.977719 4.496188 10.363223 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558385 2.426513 3.608685 10.387102 1.547111 13 C 4.667685 3.429263 4.403602 11.811608 1.535048 14 C 3.024193 5.381471 7.022434 10.093710 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517529 4.309030 4.669804 12.910733 2.578574 17 C 5.497029 3.725156 4.736832 12.209909 2.547213 18 C 1.376749 5.972374 7.734900 6.866381 4.435156 19 C 6.848782 5.234993 5.222385 14.210223 3.868332 20 C 6.832543 4.752536 5.280442 13.565738 3.843193 21 C 6.033058 2.198800 1.322379 12.217585 3.600859 22 C 2.313937 6.467526 7.934237 7.778901 4.814401 23 C 7.394417 5.396467 5.486753 14.486445 4.333887 24 C 2.451910 6.674424 8.569327 5.396371 5.539183 25 C 6.379868 1.324081 1.352869 11.665248 4.125836 26 C 3.741734 7.859445 9.644511 4.833329 6.831510 27 C 2.825747 6.459691 8.534817 4.836368 5.589058 28 C 4.875512 8.708224 10.559763 3.510786 7.926305 29 C 4.210825 7.463983 9.553102 3.513664 6.879899 30 C 5.069505 8.536791 10.523246 2.592375 7.953556 31 C 6.464841 9.663495 11.654137 1.162900 9.269886 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931739 2.727349 4.165239 9.403432 2.158223 34 H 4.035027 3.302301 3.920739 11.067067 2.193609 35 H 2.790006 5.280795 7.162725 9.304269 2.824952 36 H 4.061026 5.508384 6.979658 11.054962 2.766180 37 H 3.260367 6.386675 7.983231 10.143533 3.501704 38 H 3.771064 1.927692 4.060082 9.676656 1.934087 39 H 5.267572 3.577579 4.978972 11.507549 2.704054 40 H 7.580472 6.066834 5.770928 15.048754 4.731673 41 H 7.575998 5.333838 5.874453 13.979528 4.713006 42 H 6.384538 3.228064 2.150396 12.828780 4.008293 43 H 3.357448 7.326757 8.676282 7.751874 5.834319 44 H 7.085308 2.103133 2.148642 11.821494 4.961084 45 H 4.105508 8.282530 9.911890 5.634794 7.129410 46 H 2.441784 5.708256 7.866275 5.657898 4.799449 47 H 5.843154 9.662301 11.438462 3.490120 8.908822 48 H 4.840441 7.591831 9.740632 3.495447 7.202458 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430589 5.906456 4.277753 2.220352 19 C 4.441621 4.406377 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543374 7.039904 5.328388 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144496 26 C 6.169194 6.689521 8.337947 6.600712 4.730885 27 C 5.212649 5.777974 7.045877 5.373702 4.116128 28 C 7.358903 7.810968 9.438496 7.674803 5.977201 29 C 6.574465 7.043214 8.314339 6.644277 5.501768 30 C 7.539533 7.971570 9.434572 7.699986 6.305959 31 C 8.913910 9.291635 10.732737 9.006058 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163328 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154344 5.089973 3.427464 5.639892 6.465343 41 H 5.621765 5.719646 3.427543 5.384587 7.025903 42 H 5.094101 2.876376 3.923202 6.399906 5.613215 43 H 4.949479 5.453524 7.193321 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982858 45 H 6.358058 6.877028 8.610102 6.906329 4.863030 46 H 4.554669 5.167815 6.194162 4.614004 3.703125 47 H 8.300480 8.719292 10.425325 8.649496 6.876042 48 H 7.036413 7.468404 8.560269 6.974952 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310696 6.805442 4.513112 4.996268 22 C 6.654341 7.295806 1.373546 8.005631 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797609 1.470274 9.262298 9.166516 25 C 4.891067 4.357387 7.234407 5.566050 5.089739 26 C 9.125711 9.157979 2.511752 10.491469 10.523049 27 C 8.103115 7.571866 2.480184 9.406864 8.945052 28 C 10.318575 10.149675 3.780782 11.677296 11.528210 29 C 9.422737 8.738922 3.760231 10.709525 10.101959 30 C 10.458639 9.968728 4.274034 11.783285 11.343957 31 C 11.803155 11.185472 5.703488 13.113488 12.551175 32 H 2.739081 3.840408 4.309393 3.964935 4.806068 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892990 4.130118 4.760257 4.172760 5.125794 35 H 4.573131 3.844172 4.086318 5.594150 4.999563 36 H 3.385465 2.992914 5.344236 4.165924 3.840263 37 H 4.555325 4.623510 4.298514 5.515393 5.570462 38 H 4.028243 2.921369 4.919088 5.086811 4.241245 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841985 2.166063 8.924249 3.399966 1.084112 42 H 3.673531 4.796428 7.078575 4.364082 5.360504 43 H 7.572296 8.335509 2.219036 8.912427 9.585645 44 H 5.780116 4.911280 7.940747 6.351339 5.550897 45 H 9.253188 9.552986 2.745352 10.620591 10.891502 46 H 7.335038 6.607429 2.664310 8.594653 7.969988 47 H 11.252826 11.181908 4.657736 12.619991 12.558922 48 H 9.759415 8.818156 4.628111 10.992003 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063315 8.846821 0.000000 24 C 7.786013 2.540563 9.801303 0.000000 25 C 2.087619 7.659421 5.630177 7.912485 0.000000 26 C 8.847625 3.033577 11.104910 1.402816 9.047185 27 C 7.918435 3.774905 9.755224 1.402566 7.686474 28 C 9.873889 4.416549 12.207279 2.425100 9.858127 29 C 9.047744 4.958018 10.988544 2.425083 8.621162 30 C 9.970237 5.223012 12.161126 2.803999 9.669415 31 C 11.190914 6.628980 13.430968 4.233473 10.738272 32 H 4.946819 4.215609 4.831419 5.688060 6.037824 33 H 3.207408 3.818871 6.134438 4.615525 3.868703 34 H 2.649753 4.587631 5.116977 6.016638 4.136121 35 H 6.394347 4.860309 5.746448 4.886341 6.514141 36 H 6.149231 5.780915 4.332974 6.391115 6.576131 37 H 7.005728 4.634503 5.942484 5.357875 7.589635 38 H 3.681413 5.662938 5.141186 5.599649 3.149105 39 H 4.699354 7.278293 3.375277 7.419478 4.306503 40 H 5.019333 8.504630 2.161953 9.976474 6.308736 41 H 5.786036 9.433602 2.144037 9.841827 5.563820 42 H 1.081225 6.933368 5.151054 8.175991 3.147224 43 H 7.604789 1.080540 9.817459 2.949981 8.465623 44 H 3.132855 8.480300 6.223481 8.477133 1.081300 45 H 9.022552 2.738777 11.351467 2.164044 9.449640 46 H 7.295124 4.034304 8.845749 2.145321 6.955614 47 H 10.738646 5.079315 13.199937 3.408909 10.783029 48 H 9.356975 5.899336 11.139331 3.408914 8.699834 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711246 4.899730 6.804194 6.136588 6.993259 34 H 7.054656 6.459483 8.268208 7.765143 8.588248 35 H 6.218219 4.678501 7.157649 5.863368 7.011509 36 H 7.681725 6.358345 8.739054 7.596721 8.708125 37 H 6.509743 5.556609 7.608112 6.806787 7.743840 38 H 6.931568 5.233676 7.778663 6.306020 7.511935 39 H 8.809205 7.014402 9.693012 8.088992 9.378345 40 H 11.146724 10.229906 12.381616 11.560003 12.577641 41 H 11.223120 9.490944 12.155845 10.570247 11.864581 42 H 9.169156 8.471485 10.276750 9.657534 10.504952 43 H 2.928297 4.320989 4.264207 5.322741 5.305432 44 H 9.610207 8.099979 10.308279 8.911064 9.992321 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308628 3.266092 0.000000 34 H 9.947889 2.613179 1.780647 0.000000 35 H 8.253536 3.059570 4.236407 4.734748 0.000000 36 H 9.986895 2.501908 4.709841 4.536120 1.776806 37 H 9.053694 2.480242 4.848698 4.879249 1.774771 38 H 8.676355 4.034271 2.581471 3.457316 3.469739 39 H 10.526387 4.294650 4.527795 4.586461 3.524160 40 H 13.934617 4.494933 6.149070 4.652552 6.469012 41 H 13.009061 5.783252 6.605272 6.127333 5.557052 42 H 11.772423 4.907616 3.594989 2.551402 6.828958 43 H 6.640985 5.149686 4.662029 5.370420 5.916745 44 H 10.962714 6.969926 4.761706 5.188189 7.111025 45 H 4.582913 6.844984 5.921254 7.079243 6.683508 46 H 4.601503 5.562985 4.407000 5.949203 3.821467 47 H 2.673087 8.957342 7.696105 9.110815 8.177083 48 H 2.675442 8.042479 6.624604 8.287328 6.081253 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679206 2.436524 0.000000 40 H 4.977238 6.168502 6.063166 4.950504 0.000000 41 H 4.501199 6.270267 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510657 5.360608 4.650398 43 H 6.817139 5.595816 6.657953 8.339779 9.342863 44 H 7.260023 8.336291 3.674930 4.696778 7.128559 45 H 7.993380 6.720344 7.462432 9.316092 11.186729 46 H 5.525626 4.944584 4.318929 5.993793 9.470383 47 H 9.725522 8.521639 8.810711 10.751662 13.286370 48 H 7.841969 7.221284 6.389073 8.062063 11.900628 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478928 7.598375 0.000000 44 H 5.837696 4.163681 9.288347 0.000000 45 H 11.662569 9.220974 2.269547 10.095520 0.000000 46 H 8.469991 7.912917 4.787384 7.344822 4.295206 47 H 13.207960 11.094204 4.716705 11.239966 2.456076 48 H 10.513079 10.057267 6.343991 8.869018 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382825776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3501 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3056 1942. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 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 0.000000222 -0.000001018 -0.000000660 2 9 0.000000060 -0.000000841 -0.000000225 3 9 0.000000003 0.000000164 -0.000000169 4 8 -0.000000097 0.000000392 0.000000164 5 7 -0.000000076 -0.000000440 0.000001037 6 7 0.000000040 -0.000000132 -0.000000472 7 7 -0.000000175 -0.000000041 0.000000965 8 7 -0.000000204 -0.000000606 0.000001434 9 7 -0.000000110 0.000001031 0.000000161 10 6 -0.000000028 -0.000000048 0.000000001 11 6 0.000000068 -0.000000160 -0.000000511 12 6 -0.000000015 -0.000000441 0.000000371 13 6 -0.000000004 0.000000024 -0.000000085 14 6 0.000000107 0.000000299 -0.000000868 15 6 0.000000039 -0.000000196 -0.000000460 16 6 0.000000050 -0.000000360 -0.000000260 17 6 -0.000000002 0.000000467 0.000000109 18 6 0.000000047 -0.000000255 -0.000000344 19 6 0.000000102 -0.000000345 -0.000000159 20 6 -0.000000015 0.000000532 -0.000000016 21 6 -0.000000097 -0.000000507 0.000001033 22 6 0.000000106 -0.000000710 -0.000000460 23 6 -0.000000020 0.000000107 -0.000000137 24 6 0.000000067 -0.000000005 -0.000000250 25 6 -0.000000230 0.000000243 0.000001670 26 6 0.000000145 -0.000000197 -0.000000313 27 6 -0.000000025 0.000000514 -0.000000193 28 6 0.000000033 0.000000082 -0.000000285 29 6 0.000000038 0.000000770 0.000000006 30 6 0.000000004 0.000000544 -0.000000041 31 6 -0.000000148 0.000000802 0.000000089 32 1 0.000000160 -0.000000459 -0.000000675 33 1 -0.000000002 -0.000000430 0.000000421 34 1 0.000000047 -0.000000786 0.000000218 35 1 0.000000054 0.000000612 -0.000000742 36 1 0.000000098 0.000000415 -0.000000900 37 1 0.000000154 0.000000196 -0.000001242 38 1 -0.000000117 0.000000460 0.000000493 39 1 -0.000000071 0.000000801 0.000000119 40 1 0.000000083 -0.000000665 -0.000000322 41 1 -0.000000088 0.000000882 0.000000052 42 1 -0.000000022 -0.000001023 0.000000945 43 1 0.000000154 -0.000001028 -0.000000563 44 1 -0.000000248 0.000000257 0.000001775 45 1 0.000000091 -0.000000574 -0.000000466 46 1 -0.000000074 0.000000650 -0.000000091 47 1 0.000000007 -0.000000105 -0.000000277 48 1 -0.000000115 0.000001128 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000034 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= 0.00D+00 DEPred=-3.54D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.91416371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 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 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.497747D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735714 2.573460 2 9 0 -3.567716 -1.080803 1.756220 3 9 0 -7.015164 -1.102652 -1.407337 4 8 0 -0.869541 0.254840 -1.276627 5 7 0 -2.101415 2.039941 0.701062 6 7 0 1.542117 -1.029969 0.243576 7 7 0 -1.792109 2.733227 -0.416283 8 7 0 -3.458192 3.759789 0.705546 9 7 0 8.625538 0.996964 -1.659498 10 6 0 -1.554068 -0.222827 -0.148140 11 6 0 -0.890934 -1.577607 0.259574 12 6 0 -1.412765 0.801641 1.002534 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803685 -2.531192 -0.935098 15 6 0 0.471257 -1.400488 0.875063 16 6 0 -3.968251 -0.876544 0.479094 17 6 0 -3.517113 -0.278009 -1.770392 18 6 0 2.642941 -0.980767 1.068928 19 6 0 -5.306171 -1.098201 0.197456 20 6 0 -4.851310 -0.488157 -2.104650 21 6 0 -3.097138 2.664156 1.352007 22 6 0 2.394493 -1.330953 2.373638 23 6 0 -5.726274 -0.895027 -1.109088 24 6 0 3.935804 -0.567074 0.504064 25 6 0 -2.635853 3.752551 -0.368680 26 6 0 5.120704 -0.612690 1.253614 27 6 0 3.993200 -0.111792 -0.821310 28 6 0 6.326432 -0.211309 0.702663 29 6 0 5.194624 0.291264 -1.382641 30 6 0 6.371502 0.245298 -0.622808 31 6 0 7.614127 0.659704 -1.195126 32 1 0 -1.539168 -2.019391 1.023184 33 1 0 -0.350885 1.020550 1.141934 34 1 0 -1.825746 0.413257 1.933568 35 1 0 -0.142108 -2.116922 -1.697052 36 1 0 -1.792072 -2.691353 -1.373491 37 1 0 -0.407291 -3.498345 -0.614849 38 1 0 -1.043317 1.214376 -1.337373 39 1 0 -2.808358 0.031748 -2.530125 40 1 0 -5.993344 -1.417634 0.971680 41 1 0 -5.213278 -0.341959 -3.116037 42 1 0 -3.514938 2.294111 2.278051 43 1 0 3.077213 -1.367809 3.210359 44 1 0 -2.648515 4.514073 -1.136230 45 1 0 5.108004 -0.972509 2.277382 46 1 0 3.076946 -0.079026 -1.400292 47 1 0 7.237929 -0.251442 1.289563 48 1 0 5.229518 0.643764 -2.408130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623870 4.273436 6.295121 0.000000 5 N 5.083530 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126955 4.786331 7 N 5.943734 4.734910 6.555644 2.780957 1.350842 8 N 7.164153 4.954518 6.384330 4.786940 2.190603 9 N 9.356668 12.831979 15.783015 9.531730 11.033022 10 C 3.868396 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391283 3.840160 12 C 3.680465 2.958961 6.389107 2.405963 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917140 14 C 3.915308 4.121491 6.391104 2.807660 5.025572 15 C 1.752095 4.146316 7.832277 3.027808 4.299474 16 C 5.225330 1.353957 3.590743 3.736922 3.469903 17 C 6.255216 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249371 9.971246 4.400669 5.636393 19 C 6.528652 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134265 4.671747 21 C 5.965243 3.795991 6.095388 4.204367 1.343442 22 C 1.713746 5.999309 10.143448 5.147145 5.862903 23 C 7.489791 3.592197 1.339141 4.993808 5.003027 24 C 3.981609 7.624606 11.129421 5.190159 6.579008 25 C 7.083937 5.361425 6.620436 4.022214 2.088780 26 C 4.709848 8.715525 12.433826 6.560318 7.713674 27 C 4.973598 8.046744 11.068392 4.897753 6.640173 28 C 6.084225 9.988001 13.536793 7.477761 8.723344 29 C 6.292201 9.408168 12.289123 6.065201 7.786647 30 C 6.770533 10.305647 13.477214 7.270507 8.761489 31 C 8.196129 11.695017 14.736591 8.493715 9.994616 32 H 2.772039 2.352296 6.060890 3.302977 4.110726 33 H 3.292271 3.891148 7.444420 2.589354 2.073134 34 H 3.408384 2.301766 6.355289 3.353323 2.059409 35 H 4.377550 4.973270 6.953530 2.516182 5.183565 36 H 4.786383 3.942319 5.459470 3.088770 5.175385 37 H 3.819865 4.631929 7.073286 3.839014 5.939217 38 H 5.213672 4.605513 6.405972 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319490 3.869519 40 H 6.929778 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470592 42 H 5.868732 3.415427 6.113237 4.877754 2.132966 43 H 2.449010 6.808228 11.101779 6.192165 6.687864 44 H 8.019492 6.365048 7.119602 4.617957 3.129902 45 H 4.442810 8.692034 12.671436 7.061757 7.970907 46 H 4.898034 7.424195 10.143893 3.962515 5.976716 47 H 6.786612 10.847468 14.530950 8.518963 9.634320 48 H 7.114955 9.884699 12.409021 6.215311 8.084489 6 7 8 9 10 6 N 0.000000 7 N 5.070909 0.000000 8 N 6.939617 2.255696 0.000000 9 N 7.609533 10.634264 12.619158 0.000000 10 C 3.223551 2.977720 4.496187 10.363227 0.000000 11 C 2.493973 4.455580 5.939487 10.043630 1.562500 12 C 3.558390 2.426513 3.608685 10.387112 1.547112 13 C 4.667686 3.429263 4.403599 11.811610 1.535048 14 C 3.024191 5.381473 7.022433 10.093705 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517532 4.309030 4.669800 12.910737 2.578575 17 C 5.497028 3.725156 4.736830 12.209907 2.547212 18 C 1.376750 5.972376 7.734904 6.866381 4.435157 19 C 6.848784 5.234992 5.222380 14.210226 3.868332 20 C 6.832542 4.752537 5.280438 13.565735 3.843193 21 C 6.033064 2.198800 1.322379 12.217603 3.600857 22 C 2.313937 6.467523 7.934236 7.778902 4.814400 23 C 7.394418 5.396467 5.486749 14.486445 4.333887 24 C 2.451910 6.674429 8.569335 5.396371 5.539185 25 C 6.379873 1.324081 1.352869 11.665265 4.125836 26 C 3.741735 7.859434 9.644501 4.833329 6.831507 27 C 2.825745 6.459719 8.534850 4.836368 5.589067 28 C 4.875513 8.708217 10.559758 3.510786 7.926303 29 C 4.210824 7.464011 9.553136 3.513664 6.879907 30 C 5.069505 8.536802 10.523262 2.592375 7.953559 31 C 6.464841 9.663507 11.654155 1.162900 9.269889 32 H 3.328823 4.972265 6.097744 10.936929 2.144730 33 H 2.931745 2.727349 4.165240 9.403443 2.158223 34 H 4.035031 3.302301 3.920739 11.067076 2.193609 35 H 2.790004 5.280797 7.162725 9.304264 2.824952 36 H 4.061025 5.508386 6.979656 11.054957 2.766180 37 H 3.260363 6.386677 7.983230 10.143525 3.501704 38 H 3.771067 1.927694 4.060082 9.676662 1.934087 39 H 5.267570 3.577580 4.978970 11.507546 2.704053 40 H 7.580475 6.066833 5.770922 15.048758 4.731674 41 H 7.575997 5.333839 5.874450 13.979523 4.713006 42 H 6.384544 3.228064 2.150396 12.828797 4.008290 43 H 3.357448 7.326754 8.676282 7.751876 5.834318 44 H 7.085313 2.103133 2.148642 11.821512 4.961084 45 H 4.105510 8.282504 9.911863 5.634793 7.129403 46 H 2.441781 5.708304 7.866326 5.657898 4.799464 47 H 5.843155 9.662285 11.438446 3.490120 8.908817 48 H 4.840439 7.591874 9.740682 3.495447 7.202470 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430592 5.906457 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858860 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429755 22 C 3.914605 4.574177 6.191600 4.755696 2.439139 23 C 5.071456 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543378 7.039905 5.328386 3.582640 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169196 6.689513 8.337945 6.600719 4.730886 27 C 5.212647 5.777995 7.045883 5.373690 4.116127 28 C 7.358904 7.810964 9.438494 7.674808 5.977202 29 C 6.574463 7.043233 8.314344 6.644265 5.501768 30 C 7.539533 7.971578 9.434573 7.699982 6.305959 31 C 8.913910 9.291644 10.732739 9.006053 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621765 5.719646 3.427543 5.384585 7.025902 42 H 5.094099 2.876376 3.923199 6.399904 5.613216 43 H 4.949479 5.453523 7.193321 5.796520 3.499384 44 H 6.491990 4.459096 5.035332 7.285575 6.982859 45 H 6.358062 6.877010 8.610097 6.906344 4.863033 46 H 4.554666 5.167848 6.194172 4.613981 3.703123 47 H 8.300482 8.719282 10.425322 8.649504 6.876043 48 H 7.036411 7.468432 8.560277 6.974934 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749316 4.310694 6.805447 4.513108 4.996266 22 C 6.654344 7.295804 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797607 1.470274 9.262300 9.166514 25 C 4.891065 4.357387 7.234410 5.566049 5.089739 26 C 9.125711 9.157975 2.511752 10.491469 10.523046 27 C 8.103122 7.571868 2.480185 9.406869 8.945052 28 C 10.318576 10.149671 3.780783 11.677297 11.528207 29 C 9.422744 8.738924 3.760231 10.709529 10.101959 30 C 10.458642 9.968726 4.274034 11.783288 11.343955 31 C 11.803158 11.185470 5.703488 13.113490 12.551173 32 H 2.739084 3.840410 4.309393 3.964938 4.806070 33 H 4.138074 4.493651 3.601887 5.471381 5.750681 34 H 2.892993 4.130120 4.760260 4.172763 5.125796 35 H 4.573130 3.844169 4.086318 5.594149 4.999559 36 H 3.385463 2.992913 5.344236 4.165922 3.840261 37 H 4.555325 4.623509 4.298514 5.515393 5.570461 38 H 4.028242 2.921367 4.919089 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673526 4.796425 7.078579 4.364077 5.360501 43 H 7.572299 8.335507 2.219037 8.912430 9.585644 44 H 5.780115 4.911280 7.940749 6.351337 5.550896 45 H 9.253186 9.552981 2.745353 10.620590 10.891498 46 H 7.335048 6.607434 2.664310 8.594660 7.969991 47 H 11.252825 11.181903 4.657736 12.619990 12.558917 48 H 9.759424 8.818159 4.628111 10.992009 10.148716 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063312 8.846822 0.000000 24 C 7.786020 2.540563 9.801304 0.000000 25 C 2.087618 7.659419 5.630176 7.912491 0.000000 26 C 8.847616 3.033576 11.104909 1.402817 9.047173 27 C 7.918464 3.774906 9.755226 1.402567 7.686505 28 C 9.873885 4.416549 12.207277 2.425100 9.858119 29 C 9.047774 4.958020 10.988545 2.425083 8.621195 30 C 9.970250 5.223013 12.161126 2.803999 9.669428 31 C 11.190930 6.628981 13.430968 4.233473 10.738287 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207410 3.818869 6.134439 4.615531 3.868703 34 H 2.649754 4.587630 5.116980 6.016642 4.136121 35 H 6.394346 4.860310 5.746445 4.886339 6.514142 36 H 6.149229 5.780916 4.332972 6.391114 6.576132 37 H 7.005727 4.634505 5.942484 5.357872 7.589636 38 H 3.681413 5.662936 5.141184 5.599651 3.149106 39 H 4.699352 7.278290 3.375277 7.419475 4.306504 40 H 5.019330 8.504635 2.161953 9.976477 6.308734 41 H 5.786034 9.433601 2.144037 9.841825 5.563820 42 H 1.081225 6.933369 5.151050 8.175999 3.147224 43 H 7.604789 1.080540 9.817460 2.949981 8.465621 44 H 3.132855 8.480297 6.223480 8.477138 1.081300 45 H 9.022527 2.738775 11.351465 2.164044 9.449611 46 H 7.295170 4.034305 8.845753 2.145321 6.955665 47 H 10.738632 5.079315 13.199935 3.408909 10.783010 48 H 9.357019 5.899338 11.139334 3.408915 8.699884 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810712 6.135811 8.077100 7.514724 8.391472 33 H 5.711237 4.899754 6.804189 6.136611 6.993269 34 H 7.054649 6.459501 8.268205 7.765160 8.588256 35 H 6.218226 4.678487 7.157653 5.863355 7.011505 36 H 7.681731 6.358334 8.739058 7.596710 8.708122 37 H 6.509753 5.556589 7.608118 6.806768 7.743834 38 H 6.931561 5.233693 7.778658 6.306036 7.511941 39 H 8.809200 7.014402 9.693006 8.088991 9.378341 40 H 11.146726 10.229912 12.381618 11.560008 12.577645 41 H 11.223116 9.490942 12.155840 10.570244 11.864577 42 H 9.169148 8.471513 10.276747 9.657563 10.504966 43 H 2.928295 4.320992 4.264207 5.322744 5.305434 44 H 9.610193 8.100011 10.308270 8.911098 9.992334 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308638 3.266092 0.000000 34 H 9.947898 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236409 4.734749 0.000000 36 H 9.986890 2.501908 4.709842 4.536120 1.776806 37 H 9.053687 2.480242 4.848699 4.879250 1.774771 38 H 8.676361 4.034271 2.581471 3.457317 3.469740 39 H 10.526383 4.294650 4.527794 4.586462 3.524157 40 H 13.934621 4.494937 6.149071 4.652555 6.469010 41 H 13.009057 5.783254 6.605272 6.127335 5.557048 42 H 11.772440 4.907613 3.594990 2.551402 6.828956 43 H 6.640987 5.149686 4.662027 5.370419 5.916746 44 H 10.962730 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844988 5.921232 7.079226 6.683523 46 H 4.601503 5.562982 4.407040 5.949232 3.821440 47 H 2.673087 8.957345 7.696093 9.110805 8.177092 48 H 2.675442 8.042476 6.624637 8.287353 6.081233 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679205 2.436521 0.000000 40 H 4.977236 6.168503 6.063165 4.950504 0.000000 41 H 4.501197 6.270266 4.793162 2.503316 4.298257 42 H 6.415363 7.181845 4.510657 5.360606 4.650393 43 H 6.817139 5.595817 6.657951 8.339776 9.342868 44 H 7.260025 8.336292 3.674932 4.696779 7.128557 45 H 7.993394 6.720366 7.462417 9.316085 11.186730 46 H 5.525605 4.944550 4.318960 5.993796 9.470390 47 H 9.725530 8.521652 8.810701 10.751655 13.286371 48 H 7.841952 7.221256 6.389099 8.062065 11.900635 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478927 7.598376 0.000000 44 H 5.837696 4.163680 9.288344 0.000000 45 H 11.662565 9.220951 2.269542 10.095490 0.000000 46 H 8.469990 7.912959 4.787387 7.344875 4.295206 47 H 13.207955 11.094192 4.716703 11.239946 2.456075 48 H 10.513077 10.057308 6.343995 8.869071 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379958280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2309 1786. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000079 -0.000000804 -0.000000580 2 9 0.000000145 -0.000000821 -0.000000264 3 9 -0.000000012 0.000000157 -0.000000171 4 8 -0.000000016 0.000000456 0.000000130 5 7 -0.000000210 -0.000000266 0.000000726 6 7 0.000000091 0.000000091 -0.000000315 7 7 -0.000000076 0.000000136 0.000001170 8 7 -0.000000152 -0.000000310 0.000001654 9 7 -0.000000104 0.000001042 0.000000154 10 6 0.000000008 -0.000000018 0.000000015 11 6 0.000000076 -0.000000130 -0.000000541 12 6 -0.000000017 -0.000000437 0.000000361 13 6 -0.000000014 0.000000009 -0.000000048 14 6 0.000000092 0.000000305 -0.000000895 15 6 0.000000182 -0.000000402 -0.000000519 16 6 0.000000070 -0.000000387 -0.000000157 17 6 -0.000000042 0.000000474 0.000000025 18 6 0.000000042 -0.000000266 -0.000000489 19 6 0.000000019 -0.000000345 -0.000000238 20 6 -0.000000061 0.000000524 0.000000001 21 6 -0.000000050 -0.000000827 0.000001181 22 6 0.000000176 -0.000000818 -0.000000566 23 6 0.000000053 0.000000133 -0.000000133 24 6 0.000000031 0.000000019 -0.000000302 25 6 -0.000000175 -0.000000234 0.000001316 26 6 -0.000000033 -0.000000231 -0.000000343 27 6 -0.000000069 0.000000474 -0.000000041 28 6 0.000000005 0.000000003 -0.000000095 29 6 -0.000000196 0.000000767 -0.000000053 30 6 -0.000000081 0.000000544 -0.000000061 31 6 0.000000108 0.000000873 -0.000000019 32 1 0.000000095 -0.000000463 -0.000000648 33 1 -0.000000041 -0.000000449 0.000000429 34 1 0.000000019 -0.000000830 0.000000255 35 1 0.000000042 0.000000610 -0.000000724 36 1 0.000000090 0.000000412 -0.000000904 37 1 0.000000150 0.000000209 -0.000001237 38 1 -0.000000073 0.000000419 0.000000527 39 1 -0.000000097 0.000000766 0.000000142 40 1 0.000000098 -0.000000663 -0.000000307 41 1 -0.000000072 0.000000882 0.000000063 42 1 -0.000000085 -0.000001004 0.000000999 43 1 0.000000157 -0.000001036 -0.000000556 44 1 -0.000000276 0.000000312 0.000001758 45 1 0.000000124 -0.000000610 -0.000000491 46 1 -0.000000007 0.000000691 -0.000000064 47 1 0.000000101 -0.000000135 -0.000000255 48 1 -0.000000097 0.000001180 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001758 RMS 0.000000496 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 0.000000044 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= 4.87D-11 DEPred=-5.50D-12 R=-8.85D+00 Trust test=-8.85D+00 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.45286036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 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0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00001 0.00001 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.365871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735714 2.573464 2 9 0 -3.567711 -1.080794 1.756226 3 9 0 -7.015168 -1.102656 -1.407322 4 8 0 -0.869542 0.254828 -1.276635 5 7 0 -2.101409 2.039943 0.701045 6 7 0 1.542115 -1.029968 0.243579 7 7 0 -1.792104 2.733220 -0.416306 8 7 0 -3.458176 3.759798 0.705524 9 7 0 8.625532 0.996987 -1.659486 10 6 0 -1.554068 -0.222831 -0.148144 11 6 0 -0.890936 -1.577610 0.259578 12 6 0 -1.412761 0.801643 1.002524 13 6 0 -3.035296 -0.462276 -0.472182 14 6 0 -0.803687 -2.531201 -0.935089 15 6 0 0.471255 -1.400490 0.875066 16 6 0 -3.968249 -0.876541 0.479100 17 6 0 -3.517117 -0.278020 -1.770391 18 6 0 2.642940 -0.980769 1.068930 19 6 0 -5.306171 -1.098198 0.197466 20 6 0 -4.851315 -0.488168 -2.104644 21 6 0 -3.097125 2.664167 1.351991 22 6 0 2.394492 -1.330956 2.373641 23 6 0 -5.726277 -0.895031 -1.109078 24 6 0 3.935801 -0.567073 0.504067 25 6 0 -2.635844 3.752547 -0.368707 26 6 0 5.120710 -0.612740 1.253600 27 6 0 3.993188 -0.111737 -0.821289 28 6 0 6.326437 -0.211354 0.702651 29 6 0 5.194611 0.291325 -1.382617 30 6 0 6.371497 0.245310 -0.622800 31 6 0 7.614122 0.659723 -1.195116 32 1 0 -1.539170 -2.019389 1.023190 33 1 0 -0.350881 1.020550 1.141922 34 1 0 -1.825743 0.413265 1.933560 35 1 0 -0.142110 -2.116937 -1.697045 36 1 0 -1.792074 -2.691363 -1.373483 37 1 0 -0.407296 -3.498353 -0.614835 38 1 0 -1.043315 1.214363 -1.337385 39 1 0 -2.808363 0.031731 -2.530128 40 1 0 -5.993342 -1.417626 0.971694 41 1 0 -5.213286 -0.341975 -3.116031 42 1 0 -3.514924 2.294131 2.278039 43 1 0 3.077212 -1.367809 3.210361 44 1 0 -2.648505 4.514064 -1.136262 45 1 0 5.108017 -0.972608 2.277351 46 1 0 3.076928 -0.078933 -1.400259 47 1 0 7.237941 -0.251527 1.289538 48 1 0 5.229498 0.643869 -2.408091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623874 4.273435 6.295123 0.000000 5 N 5.083535 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329259 8.715381 3.126954 4.786324 7 N 5.943739 4.734910 6.555643 2.780956 1.350842 8 N 7.164157 4.954523 6.384338 4.786941 2.190602 9 N 9.356668 12.831969 15.783016 9.531726 11.033002 10 C 3.868399 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680470 2.958960 6.389106 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419065 2.917140 14 C 3.915305 4.121490 6.391106 2.807658 5.025572 15 C 1.752094 4.146311 7.832276 3.027809 4.299472 16 C 5.225327 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249365 9.971245 4.400670 5.636390 19 C 6.528648 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134266 4.671746 21 C 5.965247 3.795996 6.095393 4.204369 1.343442 22 C 1.713746 5.999304 10.143447 5.147149 5.862906 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624599 11.129420 5.190158 6.579000 25 C 7.083942 5.361427 6.620438 4.022213 2.088780 26 C 4.709848 8.715524 12.433828 6.560326 7.713693 27 C 4.973597 8.046728 11.068390 4.897739 6.640131 28 C 6.084224 9.987998 13.536796 7.477768 8.723356 29 C 6.292200 9.408152 12.289121 6.065188 7.786605 30 C 6.770532 10.305638 13.477214 7.270505 8.761473 31 C 8.196128 11.695008 14.736592 8.493711 9.994598 32 H 2.772038 2.352293 6.060887 3.302977 4.110726 33 H 3.292276 3.891145 7.444420 2.589355 2.073134 34 H 3.408388 2.301763 6.355285 3.353323 2.059409 35 H 4.377548 4.973270 6.953534 2.516181 5.183564 36 H 4.786381 3.942321 5.459473 3.088768 5.175385 37 H 3.819861 4.631927 7.073287 3.839013 5.939216 38 H 5.213676 4.605513 6.405974 0.977035 2.440562 39 H 6.462999 4.493011 4.499416 2.319492 3.869519 40 H 6.929773 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754752 5.470592 42 H 5.868735 3.415435 6.113244 4.877757 2.132966 43 H 2.449011 6.808223 11.101777 6.192169 6.687867 44 H 8.019497 6.365050 7.119604 4.617956 3.129902 45 H 4.442809 8.692038 12.671438 7.061772 7.970949 46 H 4.898033 7.424173 10.143888 3.962487 5.976645 47 H 6.786612 10.847470 14.530953 8.518974 9.634346 48 H 7.114954 9.884679 12.409018 6.215290 8.084426 6 7 8 9 10 6 N 0.000000 7 N 5.070902 0.000000 8 N 6.939608 2.255696 0.000000 9 N 7.609534 10.634244 12.619128 0.000000 10 C 3.223548 2.977719 4.496189 10.363222 0.000000 11 C 2.493973 4.455578 5.939488 10.043631 1.562500 12 C 3.558384 2.426513 3.608685 10.387098 1.547111 13 C 4.667685 3.429262 4.403604 11.811607 1.535048 14 C 3.024194 5.381471 7.022435 10.093713 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517529 4.309029 4.669806 12.910732 2.578574 17 C 5.497029 3.725155 4.736834 12.209909 2.547213 18 C 1.376749 5.972374 7.734899 6.866381 4.435156 19 C 6.848781 5.234992 5.222387 14.210223 3.868332 20 C 6.832543 4.752536 5.280444 13.565738 3.843193 21 C 6.033055 2.198800 1.322379 12.217576 3.600859 22 C 2.313937 6.467527 7.934237 7.778900 4.814402 23 C 7.394417 5.396467 5.486756 14.486445 4.333887 24 C 2.451910 6.674422 8.569324 5.396371 5.539183 25 C 6.379866 1.324081 1.352869 11.665239 4.125836 26 C 3.741733 7.859455 9.644520 4.833329 6.831513 27 C 2.825748 6.459674 8.534797 4.836369 5.589052 28 C 4.875512 8.708231 10.559769 3.510786 7.926307 29 C 4.210826 7.463966 9.553081 3.513664 6.879894 30 C 5.069505 8.536786 10.523239 2.592375 7.953555 31 C 6.464841 9.663489 11.654128 1.162900 9.269884 32 H 3.328823 4.972264 6.097746 10.936930 2.144730 33 H 2.931736 2.727349 4.165238 9.403426 2.158223 34 H 4.035025 3.302301 3.920739 11.067062 2.193609 35 H 2.790006 5.280794 7.162726 9.304272 2.824952 36 H 4.061027 5.508383 6.979659 11.054965 2.766180 37 H 3.260368 6.386674 7.983231 10.143538 3.501704 38 H 3.771063 1.927692 4.060083 9.676652 1.934087 39 H 5.267572 3.577578 4.978974 11.507549 2.704054 40 H 7.580471 6.066833 5.770930 15.048753 4.731673 41 H 7.575999 5.333838 5.874456 13.979529 4.713006 42 H 6.384536 3.228064 2.150396 12.828770 4.008294 43 H 3.357448 7.326758 8.676282 7.751873 5.834320 44 H 7.085306 2.103133 2.148642 11.821485 4.961084 45 H 4.105506 8.282549 9.911911 5.634794 7.129415 46 H 2.441786 5.708225 7.866242 5.657898 4.799439 47 H 5.843153 9.662315 11.438476 3.490121 8.908826 48 H 4.840442 7.591804 9.740600 3.495447 7.202450 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840870 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674172 4.430589 5.906456 4.277753 2.220351 19 C 4.441621 4.406376 2.451469 4.858862 5.824876 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620231 6.122290 5.429754 22 C 3.914605 4.574180 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543372 7.039904 5.328388 3.582639 25 C 5.643582 3.476210 4.234974 6.569861 6.144495 26 C 6.169193 6.689527 8.337949 6.600707 4.730884 27 C 5.212650 5.777962 7.045873 5.373710 4.116128 28 C 7.358902 7.810972 9.438498 7.674800 5.977200 29 C 6.574466 7.043202 8.314335 6.644285 5.501769 30 C 7.539533 7.971566 9.434571 7.699988 6.305959 31 C 8.913911 9.291630 10.732736 9.006060 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163327 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774720 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939889 40 H 5.154344 5.089973 3.427464 5.639893 6.465342 41 H 5.621765 5.719646 3.427543 5.384587 7.025903 42 H 5.094102 2.876377 3.923205 6.399908 5.613215 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358055 6.877042 8.610105 6.906318 4.863028 46 H 4.554671 5.167794 6.194155 4.614019 3.703126 47 H 8.300479 8.719301 10.425328 8.649490 6.876041 48 H 7.036415 7.468387 8.560264 6.974964 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638266 6.819230 0.000000 19 C 1.385093 2.783140 7.997599 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749321 4.310698 6.805441 4.513114 4.996270 22 C 6.654341 7.295806 1.373546 8.005631 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910146 7.797609 1.470274 9.262297 9.166516 25 C 4.891067 4.357388 7.234406 5.566051 5.089740 26 C 9.125712 9.157981 2.511751 10.491470 10.523051 27 C 8.103111 7.571863 2.480184 9.406861 8.945050 28 C 10.318576 10.149676 3.780782 11.677297 11.528212 29 C 9.422733 8.738920 3.760231 10.709522 10.101958 30 C 10.458637 9.968728 4.274034 11.783284 11.343957 31 C 11.803153 11.185472 5.703488 13.113487 12.551176 32 H 2.739080 3.840408 4.309392 3.964935 4.806068 33 H 4.138073 4.493651 3.601884 5.471379 5.750681 34 H 2.892990 4.130118 4.760256 4.172760 5.125794 35 H 4.573131 3.844173 4.086317 5.594151 4.999564 36 H 3.385465 2.992914 5.344236 4.165925 3.840263 37 H 4.555325 4.623510 4.298515 5.515393 5.570462 38 H 4.028243 2.921370 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647870 1.083359 3.410568 41 H 3.841984 2.166063 8.924250 3.399966 1.084112 42 H 3.673533 4.796431 7.078573 4.364086 5.360507 43 H 7.572296 8.335509 2.219036 8.912426 9.585645 44 H 5.780117 4.911281 7.940747 6.351339 5.550897 45 H 9.253191 9.552989 2.745352 10.620593 10.891504 46 H 7.335031 6.607424 2.664310 8.594648 7.969985 47 H 11.252829 11.181911 4.657736 12.619993 12.558924 48 H 9.759409 8.818152 4.628111 10.991999 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063317 8.846821 0.000000 24 C 7.786009 2.540562 9.801303 0.000000 25 C 2.087619 7.659423 5.630178 7.912482 0.000000 26 C 8.847633 3.033577 11.104911 1.402816 9.047195 27 C 7.918417 3.774904 9.755222 1.402566 7.686454 28 C 9.873894 4.416549 12.207280 2.425100 9.858133 29 C 9.047726 4.958017 10.988542 2.425083 8.621142 30 C 9.970230 5.223011 12.161126 2.803999 9.669409 31 C 11.190906 6.628979 13.430968 4.233473 10.738264 32 H 4.946820 4.215609 4.831419 5.688060 6.037824 33 H 3.207408 3.818872 6.134438 4.615523 3.868703 34 H 2.649753 4.587632 5.116977 6.016636 4.136121 35 H 6.394348 4.860308 5.746449 4.886341 6.514141 36 H 6.149232 5.780915 4.332974 6.391116 6.576131 37 H 7.005729 4.634502 5.942485 5.357876 7.589635 38 H 3.681414 5.662939 5.141187 5.599648 3.149105 39 H 4.699356 7.278294 3.375277 7.419478 4.306504 40 H 5.019335 8.504630 2.161953 9.976473 6.308736 41 H 5.786038 9.433603 2.144037 9.841828 5.563821 42 H 1.081225 6.933368 5.151057 8.175987 3.147224 43 H 7.604789 1.080540 9.817459 2.949980 8.465624 44 H 3.132856 8.480301 6.223482 8.477130 1.081300 45 H 9.022571 2.738777 11.351468 2.164044 9.449661 46 H 7.295094 4.034303 8.845745 2.145321 6.955580 47 H 10.738658 5.079315 13.199939 3.408909 10.783043 48 H 9.356948 5.899335 11.139329 3.408914 8.699802 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711253 4.899714 6.804198 6.136574 6.993254 34 H 7.054661 6.459472 8.268212 7.765132 8.588244 35 H 6.218214 4.678510 7.157645 5.863376 7.011511 36 H 7.681720 6.358352 8.739050 7.596728 8.708127 37 H 6.509736 5.556622 7.608107 6.806799 7.743844 38 H 6.931573 5.233665 7.778667 6.306010 7.511933 39 H 8.809208 7.014400 9.693014 8.088990 9.378345 40 H 11.146725 10.229903 12.381617 11.560000 12.577640 41 H 11.223122 9.490943 12.155846 10.570246 11.864582 42 H 9.169163 8.471468 10.276754 9.657516 10.504944 43 H 2.928298 4.320988 4.264207 5.322739 5.305431 44 H 9.610217 8.099959 10.308286 8.911043 9.992315 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308623 3.266093 0.000000 34 H 9.947885 2.613180 1.780647 0.000000 35 H 8.253539 3.059570 4.236407 4.734748 0.000000 36 H 9.986897 2.501909 4.709841 4.536120 1.776806 37 H 9.053699 2.480242 4.848698 4.879249 1.774771 38 H 8.676351 4.034271 2.581471 3.457316 3.469739 39 H 10.526387 4.294649 4.527796 4.586461 3.524160 40 H 13.934616 4.494933 6.149069 4.652551 6.469013 41 H 13.009062 5.783251 6.605273 6.127333 5.557053 42 H 11.772415 4.907617 3.594988 2.551402 6.828959 43 H 6.640984 5.149686 4.662030 5.370421 5.916744 44 H 10.962706 6.969927 4.761706 5.188189 7.111025 45 H 4.582914 6.844981 5.921270 7.079256 6.683498 46 H 4.601503 5.562988 4.406974 5.949184 3.821484 47 H 2.673088 8.957341 7.696115 9.110822 8.177077 48 H 2.675443 8.042481 6.624583 8.287312 6.081267 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810021 0.000000 39 H 3.128245 4.679206 2.436524 0.000000 40 H 4.977239 6.168502 6.063166 4.950504 0.000000 41 H 4.501199 6.270267 4.793165 2.503316 4.298257 42 H 6.415370 7.181848 4.510658 5.360611 4.650401 43 H 6.817138 5.595815 6.657954 8.339780 9.342862 44 H 7.260023 8.336291 3.674930 4.696778 7.128560 45 H 7.993370 6.720328 7.462442 9.316095 11.186731 46 H 5.525639 4.944607 4.318908 5.993788 9.470378 47 H 9.725516 8.521629 8.810718 10.751665 13.286372 48 H 7.841981 7.221303 6.389057 8.062060 11.900624 41 42 43 44 45 41 H 0.000000 42 H 6.239349 0.000000 43 H 10.478928 7.598374 0.000000 44 H 5.837697 4.163681 9.288348 0.000000 45 H 11.662571 9.220992 2.269550 10.095542 0.000000 46 H 8.469988 7.912889 4.787381 7.344787 4.295206 47 H 13.207962 11.094215 4.716705 11.239982 2.456076 48 H 10.513077 10.057240 6.343989 8.868985 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383470719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2623 2189. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2582 209. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000228 -0.000001048 -0.000000671 2 9 0.000000061 -0.000000846 -0.000000231 3 9 0.000000071 0.000000174 -0.000000156 4 8 -0.000000088 0.000000398 0.000000171 5 7 0.000000091 -0.000000507 0.000000960 6 7 0.000000017 -0.000000137 -0.000000449 7 7 -0.000000268 0.000000014 0.000001044 8 7 -0.000000237 -0.000000501 0.000001393 9 7 -0.000000089 0.000001039 0.000000150 10 6 0.000000006 -0.000000022 -0.000000007 11 6 0.000000091 -0.000000166 -0.000000491 12 6 -0.000000025 -0.000000452 0.000000394 13 6 0.000000069 0.000000036 -0.000000032 14 6 0.000000121 0.000000297 -0.000000853 15 6 -0.000000013 -0.000000189 -0.000000488 16 6 -0.000000006 -0.000000376 -0.000000192 17 6 -0.000000064 0.000000469 0.000000011 18 6 0.000000125 -0.000000272 -0.000000337 19 6 0.000000089 -0.000000343 -0.000000196 20 6 -0.000000030 0.000000525 0.000000000 21 6 -0.000000140 -0.000000505 0.000001015 22 6 0.000000096 -0.000000678 -0.000000480 23 6 -0.000000063 0.000000099 -0.000000142 24 6 0.000000052 -0.000000003 -0.000000268 25 6 -0.000000198 0.000000201 0.000001640 26 6 0.000000104 -0.000000198 -0.000000333 27 6 0.000000016 0.000000511 -0.000000163 28 6 0.000000058 0.000000085 -0.000000292 29 6 0.000000021 0.000000764 0.000000014 30 6 -0.000000023 0.000000543 -0.000000053 31 6 -0.000000183 0.000000789 0.000000111 32 1 0.000000152 -0.000000453 -0.000000677 33 1 -0.000000007 -0.000000446 0.000000411 34 1 0.000000049 -0.000000787 0.000000223 35 1 0.000000059 0.000000614 -0.000000753 36 1 0.000000087 0.000000411 -0.000000905 37 1 0.000000154 0.000000195 -0.000001244 38 1 -0.000000147 0.000000439 0.000000507 39 1 -0.000000055 0.000000811 0.000000110 40 1 0.000000093 -0.000000660 -0.000000327 41 1 -0.000000081 0.000000881 0.000000061 42 1 -0.000000028 -0.000001042 0.000000983 43 1 0.000000153 -0.000001027 -0.000000556 44 1 -0.000000256 0.000000254 0.000001798 45 1 0.000000103 -0.000000568 -0.000000456 46 1 -0.000000069 0.000000651 -0.000000095 47 1 0.000000011 -0.000000102 -0.000000279 48 1 -0.000000104 0.000001128 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001798 RMS 0.000000495 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 0.000000039 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= -5.55D-11 DEPred=-1.37D-11 R= 4.06D+00 Trust test= 4.06D+00 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.46492797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 -0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00645 0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.12352 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 -0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99324 -0.00000 0.00000 -0.00000 -0.00000 -0.99325 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0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-7.360513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735715 2.573462 2 9 0 -3.567716 -1.080799 1.756222 3 9 0 -7.015165 -1.102653 -1.407335 4 8 0 -0.869541 0.254836 -1.276629 5 7 0 -2.101413 2.039942 0.701057 6 7 0 1.542117 -1.029969 0.243577 7 7 0 -1.792107 2.733225 -0.416289 8 7 0 -3.458188 3.759791 0.705539 9 7 0 8.625536 0.996971 -1.659495 10 6 0 -1.554068 -0.222828 -0.148141 11 6 0 -0.890935 -1.577608 0.259576 12 6 0 -1.412764 0.801642 1.002532 13 6 0 -3.035295 -0.462273 -0.472183 14 6 0 -0.803686 -2.531195 -0.935094 15 6 0 0.471256 -1.400489 0.875064 16 6 0 -3.968251 -0.876543 0.479096 17 6 0 -3.517113 -0.278012 -1.770391 18 6 0 2.642941 -0.980768 1.068928 19 6 0 -5.306172 -1.098199 0.197458 20 6 0 -4.851310 -0.488160 -2.104649 21 6 0 -3.097135 2.664158 1.352002 22 6 0 2.394493 -1.330954 2.373639 23 6 0 -5.726274 -0.895028 -1.109086 24 6 0 3.935803 -0.567074 0.504065 25 6 0 -2.635850 3.752550 -0.368688 26 6 0 5.120706 -0.612705 1.253609 27 6 0 3.993196 -0.111775 -0.821304 28 6 0 6.326433 -0.211323 0.702659 29 6 0 5.194619 0.291283 -1.382634 30 6 0 6.371500 0.245302 -0.622806 31 6 0 7.614125 0.659710 -1.195124 32 1 0 -1.539168 -2.019391 1.023187 33 1 0 -0.350883 1.020550 1.141931 34 1 0 -1.825745 0.413260 1.933566 35 1 0 -0.142109 -2.116927 -1.697049 36 1 0 -1.792073 -2.691357 -1.373488 37 1 0 -0.407293 -3.498348 -0.614844 38 1 0 -1.043317 1.214372 -1.337376 39 1 0 -2.808358 0.031743 -2.530126 40 1 0 -5.993345 -1.417630 0.971683 41 1 0 -5.213279 -0.341964 -3.116036 42 1 0 -3.514935 2.294116 2.278046 43 1 0 3.077213 -1.367809 3.210360 44 1 0 -2.648512 4.514071 -1.136239 45 1 0 5.108008 -0.972540 2.277372 46 1 0 3.076940 -0.078997 -1.400282 47 1 0 7.237933 -0.251468 1.289554 48 1 0 5.229511 0.643797 -2.408118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623872 4.273436 6.295121 0.000000 5 N 5.083532 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126955 4.786330 7 N 5.943737 4.734910 6.555644 2.780957 1.350842 8 N 7.164156 4.954518 6.384331 4.786940 2.190603 9 N 9.356668 12.831977 15.783014 9.531728 11.033016 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840160 12 C 3.680468 2.958961 6.389107 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915307 4.121492 6.391104 2.807660 5.025572 15 C 1.752094 4.146316 7.832277 3.027808 4.299473 16 C 5.225331 1.353957 3.590743 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249371 9.971246 4.400669 5.636392 19 C 6.528652 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965246 3.795991 6.095389 4.204367 1.343442 22 C 1.713746 5.999310 10.143449 5.147146 5.862904 23 C 7.489791 3.592197 1.339141 4.993807 5.003027 24 C 3.981608 7.624605 11.129420 5.190158 6.579006 25 C 7.083939 5.361425 6.620436 4.022214 2.088780 26 C 4.709848 8.715527 12.433826 6.560320 7.713680 27 C 4.973598 8.046740 11.068391 4.897748 6.640160 28 C 6.084225 9.988001 13.536794 7.477763 8.723348 29 C 6.292201 9.408164 12.289121 6.065197 7.786634 30 C 6.770533 10.305646 13.477213 7.270506 8.761484 31 C 8.196128 11.695015 14.736590 8.493713 9.994610 32 H 2.772039 2.352297 6.060890 3.302977 4.110726 33 H 3.292274 3.891148 7.444420 2.589354 2.073134 34 H 3.408386 2.301766 6.355289 3.353323 2.059409 35 H 4.377549 4.973271 6.953530 2.516183 5.183565 36 H 4.786382 3.942320 5.459471 3.088770 5.175385 37 H 3.819863 4.631929 7.073286 3.839014 5.939217 38 H 5.213674 4.605513 6.405972 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319490 3.869519 40 H 6.929779 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868735 3.415427 6.113239 4.877754 2.132966 43 H 2.449010 6.808228 11.101780 6.192166 6.687865 44 H 8.019494 6.365048 7.119603 4.617957 3.129902 45 H 4.442810 8.692037 12.671437 7.061761 7.970920 46 H 4.898034 7.424189 10.143890 3.962506 5.976694 47 H 6.786613 10.847470 14.530951 8.518966 9.634328 48 H 7.114955 9.884694 12.409019 6.215304 8.084470 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609534 10.634257 12.619150 0.000000 10 C 3.223550 2.977720 4.496188 10.363225 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558389 2.426513 3.608686 10.387108 1.547112 13 C 4.667686 3.429263 4.403600 11.811608 1.535048 14 C 3.024192 5.381473 7.022433 10.093708 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517532 4.309030 4.669800 12.910735 2.578575 17 C 5.497028 3.725156 4.736831 12.209906 2.547212 18 C 1.376750 5.972375 7.734904 6.866381 4.435157 19 C 6.848783 5.234992 5.222381 14.210225 3.868332 20 C 6.832542 4.752537 5.280439 13.565735 3.843193 21 C 6.033062 2.198800 1.322379 12.217595 3.600858 22 C 2.313937 6.467525 7.934238 7.778902 4.814400 23 C 7.394418 5.396467 5.486750 14.486444 4.333887 24 C 2.451910 6.674427 8.569332 5.396371 5.539184 25 C 6.379872 1.324081 1.352869 11.665257 4.125836 26 C 3.741734 7.859440 9.644508 4.833329 6.831509 27 C 2.825746 6.459705 8.534834 4.836368 5.589062 28 C 4.875513 8.708221 10.559762 3.510786 7.926304 29 C 4.210825 7.463997 9.553120 3.513664 6.879903 30 C 5.069505 8.536796 10.523255 2.592375 7.953558 31 C 6.464841 9.663501 11.654147 1.162900 9.269887 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931743 2.727349 4.165240 9.403438 2.158223 34 H 4.035030 3.302301 3.920739 11.067072 2.193609 35 H 2.790004 5.280797 7.162725 9.304266 2.824952 36 H 4.061025 5.508386 6.979656 11.054960 2.766180 37 H 3.260365 6.386676 7.983230 10.143529 3.501704 38 H 3.771067 1.927694 4.060082 9.676659 1.934087 39 H 5.267570 3.577580 4.978971 11.507545 2.704053 40 H 7.580475 6.066833 5.770923 15.048756 4.731674 41 H 7.575997 5.333839 5.874451 13.979523 4.713006 42 H 6.384542 3.228064 2.150396 12.828790 4.008291 43 H 3.357448 7.326756 8.676283 7.751875 5.834319 44 H 7.085311 2.103133 2.148642 11.821503 4.961084 45 H 4.105509 8.282517 9.911878 5.634794 7.129407 46 H 2.441783 5.708280 7.866300 5.657898 4.799456 47 H 5.843155 9.662294 11.438456 3.490120 8.908820 48 H 4.840440 7.591852 9.740657 3.495447 7.202464 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429755 22 C 3.914605 4.574179 6.191600 4.755696 2.439139 23 C 5.071456 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543376 7.039905 5.328387 3.582640 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169195 6.689518 8.337946 6.600716 4.730886 27 C 5.212648 5.777985 7.045880 5.373696 4.116127 28 C 7.358903 7.810966 9.438495 7.674806 5.977201 29 C 6.574464 7.043224 8.314341 6.644271 5.501768 30 C 7.539533 7.971575 9.434572 7.699984 6.305959 31 C 8.913910 9.291640 10.732737 9.006055 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235992 3.112286 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621765 5.719646 3.427543 5.384585 7.025902 42 H 5.094100 2.876376 3.923200 6.399904 5.613216 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035332 7.285575 6.982859 45 H 6.358060 6.877020 8.610100 6.906336 4.863032 46 H 4.554667 5.167831 6.194166 4.613993 3.703124 47 H 8.300481 8.719288 10.425324 8.649500 6.876043 48 H 7.036412 7.468418 8.560273 6.974944 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749316 4.310695 6.805446 4.513109 4.996267 22 C 6.654344 7.295805 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262300 9.166514 25 C 4.891066 4.357388 7.234409 5.566049 5.089739 26 C 9.125712 9.157976 2.511752 10.491470 10.523047 27 C 8.103119 7.571865 2.480184 9.406867 8.945050 28 C 10.318576 10.149672 3.780783 11.677297 11.528208 29 C 9.422741 8.738921 3.760231 10.709527 10.101957 30 C 10.458641 9.968726 4.274034 11.783287 11.343954 31 C 11.803157 11.185470 5.703488 13.113489 12.551172 32 H 2.739084 3.840409 4.309393 3.964938 4.806070 33 H 4.138074 4.493651 3.601887 5.471381 5.750681 34 H 2.892993 4.130120 4.760259 4.172763 5.125796 35 H 4.573130 3.844170 4.086317 5.594149 4.999560 36 H 3.385464 2.992913 5.344236 4.165923 3.840261 37 H 4.555325 4.623509 4.298514 5.515393 5.570461 38 H 4.028242 2.921367 4.919089 5.086810 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673526 4.796426 7.078578 4.364078 5.360502 43 H 7.572299 8.335508 2.219037 8.912430 9.585645 44 H 5.780115 4.911281 7.940749 6.351337 5.550897 45 H 9.253188 9.552983 2.745353 10.620592 10.891499 46 H 7.335043 6.607430 2.664310 8.594656 7.969988 47 H 11.252827 11.181905 4.657736 12.619992 12.558919 48 H 9.759419 8.818156 4.628111 10.992006 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063313 8.846823 0.000000 24 C 7.786018 2.540563 9.801304 0.000000 25 C 2.087618 7.659421 5.630177 7.912488 0.000000 26 C 8.847623 3.033577 11.104910 1.402817 9.047180 27 C 7.918450 3.774905 9.755224 1.402567 7.686489 28 C 9.873889 4.416549 12.207278 2.425100 9.858124 29 C 9.047760 4.958019 10.988543 2.425083 8.621178 30 C 9.970245 5.223012 12.161125 2.803999 9.669422 31 C 11.190923 6.628980 13.430967 4.233473 10.738280 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207410 3.818870 6.134439 4.615528 3.868703 34 H 2.649754 4.587631 5.116980 6.016641 4.136122 35 H 6.394347 4.860309 5.746446 4.886340 6.514142 36 H 6.149229 5.780916 4.332972 6.391114 6.576132 37 H 7.005727 4.634504 5.942484 5.357874 7.589636 38 H 3.681413 5.662937 5.141184 5.599650 3.149106 39 H 4.699353 7.278291 3.375277 7.419475 4.306504 40 H 5.019330 8.504635 2.161953 9.976477 6.308734 41 H 5.786035 9.433601 2.144037 9.841825 5.563821 42 H 1.081225 6.933370 5.151051 8.175997 3.147224 43 H 7.604790 1.080540 9.817461 2.949981 8.465622 44 H 3.132855 8.480299 6.223481 8.477136 1.081300 45 H 9.022541 2.738776 11.351466 2.164044 9.449627 46 H 7.295147 4.034304 8.845750 2.145321 6.955639 47 H 10.738641 5.079315 13.199936 3.408909 10.783020 48 H 9.356997 5.899337 11.139331 3.408915 8.699858 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135812 8.077100 7.514724 8.391472 33 H 5.711242 4.899742 6.804192 6.136600 6.993264 34 H 7.054653 6.459492 8.268207 7.765152 8.588252 35 H 6.218222 4.678494 7.157651 5.863361 7.011507 36 H 7.681728 6.358339 8.739056 7.596716 8.708123 37 H 6.509748 5.556600 7.608115 6.806778 7.743837 38 H 6.931565 5.233684 7.778661 6.306028 7.511938 39 H 8.809201 7.014400 9.693007 8.088989 9.378341 40 H 11.146727 10.229909 12.381619 11.560006 12.577644 41 H 11.223117 9.490941 12.155841 10.570243 11.864577 42 H 9.169154 8.471500 10.276751 9.657550 10.504960 43 H 2.928296 4.320991 4.264207 5.322743 5.305433 44 H 9.610200 8.099995 10.308275 8.911080 9.992328 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308634 3.266092 0.000000 34 H 9.947894 2.613179 1.780647 0.000000 35 H 8.253533 3.059570 4.236408 4.734749 0.000000 36 H 9.986893 2.501909 4.709841 4.536120 1.776806 37 H 9.053691 2.480242 4.848698 4.879250 1.774771 38 H 8.676358 4.034271 2.581471 3.457317 3.469740 39 H 10.526383 4.294650 4.527794 4.586462 3.524157 40 H 13.934620 4.494937 6.149071 4.652555 6.469011 41 H 13.009057 5.783253 6.605272 6.127335 5.557048 42 H 11.772433 4.907613 3.594990 2.551402 6.828956 43 H 6.640986 5.149686 4.662028 5.370420 5.916745 44 H 10.962722 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844986 5.921244 7.079235 6.683515 46 H 4.601503 5.562983 4.407020 5.949217 3.821454 47 H 2.673087 8.957344 7.696100 9.110811 8.177087 48 H 2.675442 8.042477 6.624620 8.287340 6.081243 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128245 4.679205 2.436521 0.000000 40 H 4.977237 6.168503 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793162 2.503316 4.298256 42 H 6.415364 7.181845 4.510657 5.360607 4.650394 43 H 6.817139 5.595817 6.657952 8.339777 9.342868 44 H 7.260025 8.336292 3.674931 4.696779 7.128557 45 H 7.993386 6.720355 7.462425 9.316087 11.186732 46 H 5.525615 4.944568 4.318944 5.993792 9.470387 47 H 9.725526 8.521645 8.810706 10.751657 13.286372 48 H 7.841961 7.221271 6.389086 8.062062 11.900632 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598377 0.000000 44 H 5.837697 4.163680 9.288346 0.000000 45 H 11.662566 9.220965 2.269545 10.095506 0.000000 46 H 8.469988 7.912938 4.787385 7.344848 4.295206 47 H 13.207956 11.094201 4.716704 11.239957 2.456075 48 H 10.513075 10.057288 6.343993 8.869044 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380419549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3056 1942. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000064 -0.000000807 -0.000000544 2 9 0.000000138 -0.000000818 -0.000000288 3 9 -0.000000030 0.000000153 -0.000000176 4 8 -0.000000020 0.000000478 0.000000150 5 7 -0.000000161 -0.000000197 0.000000613 6 7 0.000000096 0.000000106 -0.000000282 7 7 -0.000000148 0.000000127 0.000001281 8 7 -0.000000182 -0.000000240 0.000001652 9 7 -0.000000054 0.000001063 0.000000132 10 6 0.000000003 -0.000000005 0.000000004 11 6 0.000000075 -0.000000128 -0.000000538 12 6 -0.000000023 -0.000000404 0.000000382 13 6 -0.000000035 -0.000000006 -0.000000061 14 6 0.000000080 0.000000308 -0.000000894 15 6 0.000000220 -0.000000402 -0.000000548 16 6 0.000000113 -0.000000387 -0.000000137 17 6 -0.000000041 0.000000472 0.000000026 18 6 0.000000032 -0.000000267 -0.000000511 19 6 0.000000010 -0.000000347 -0.000000243 20 6 -0.000000034 0.000000532 -0.000000001 21 6 -0.000000024 -0.000000937 0.000001226 22 6 0.000000172 -0.000000816 -0.000000601 23 6 0.000000061 0.000000136 -0.000000133 24 6 0.000000013 0.000000022 -0.000000326 25 6 -0.000000090 -0.000000299 0.000001240 26 6 0.000000021 -0.000000218 -0.000000361 27 6 -0.000000017 0.000000496 -0.000000073 28 6 0.000000029 0.000000064 -0.000000275 29 6 -0.000000057 0.000000765 0.000000038 30 6 0.000000019 0.000000573 -0.000000103 31 6 -0.000000239 0.000000753 0.000000142 32 1 0.000000095 -0.000000462 -0.000000650 33 1 -0.000000062 -0.000000456 0.000000428 34 1 0.000000018 -0.000000828 0.000000258 35 1 0.000000045 0.000000611 -0.000000727 36 1 0.000000093 0.000000412 -0.000000903 37 1 0.000000153 0.000000208 -0.000001239 38 1 -0.000000066 0.000000394 0.000000517 39 1 -0.000000109 0.000000761 0.000000155 40 1 0.000000094 -0.000000666 -0.000000297 41 1 -0.000000071 0.000000881 0.000000067 42 1 -0.000000099 -0.000001003 0.000001020 43 1 0.000000159 -0.000001041 -0.000000545 44 1 -0.000000289 0.000000326 0.000001763 45 1 0.000000120 -0.000000610 -0.000000476 46 1 0.000000000 0.000000685 -0.000000056 47 1 0.000000045 -0.000000139 -0.000000258 48 1 -0.000000119 0.000001154 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001763 RMS 0.000000498 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 0.000000047 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 2.09D-11 DEPred=-7.36D-12 R=-2.84D+00 Trust test=-2.84D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.43820726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.132775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735715 2.573465 2 9 0 -3.567711 -1.080792 1.756227 3 9 0 -7.015169 -1.102657 -1.407321 4 8 0 -0.869541 0.254826 -1.276636 5 7 0 -2.101408 2.039943 0.701042 6 7 0 1.542115 -1.029968 0.243580 7 7 0 -1.792102 2.733219 -0.416309 8 7 0 -3.458174 3.759799 0.705519 9 7 0 8.625530 0.996992 -1.659485 10 6 0 -1.554068 -0.222832 -0.148144 11 6 0 -0.890936 -1.577611 0.259579 12 6 0 -1.412761 0.801644 1.002523 13 6 0 -3.035296 -0.462277 -0.472182 14 6 0 -0.803688 -2.531202 -0.935087 15 6 0 0.471255 -1.400490 0.875067 16 6 0 -3.968249 -0.876541 0.479101 17 6 0 -3.517117 -0.278022 -1.770391 18 6 0 2.642939 -0.980770 1.068930 19 6 0 -5.306171 -1.098197 0.197467 20 6 0 -4.851315 -0.488170 -2.104644 21 6 0 -3.097124 2.664169 1.351987 22 6 0 2.394492 -1.330957 2.373641 23 6 0 -5.726277 -0.895032 -1.109077 24 6 0 3.935801 -0.567073 0.504067 25 6 0 -2.635842 3.752546 -0.368712 26 6 0 5.120711 -0.612750 1.253597 27 6 0 3.993185 -0.111726 -0.821285 28 6 0 6.326438 -0.211363 0.702648 29 6 0 5.194608 0.291337 -1.382613 30 6 0 6.371496 0.245313 -0.622799 31 6 0 7.614120 0.659726 -1.195115 32 1 0 -1.539170 -2.019389 1.023192 33 1 0 -0.350880 1.020550 1.141921 34 1 0 -1.825743 0.413267 1.933560 35 1 0 -0.142110 -2.116939 -1.697043 36 1 0 -1.792075 -2.691365 -1.373480 37 1 0 -0.407296 -3.498355 -0.614832 38 1 0 -1.043314 1.214361 -1.337387 39 1 0 -2.808363 0.031728 -2.530128 40 1 0 -5.993342 -1.417624 0.971695 41 1 0 -5.213286 -0.341978 -3.116031 42 1 0 -3.514923 2.294134 2.278036 43 1 0 3.077213 -1.367809 3.210362 44 1 0 -2.648503 4.514063 -1.136268 45 1 0 5.108020 -0.972627 2.277345 46 1 0 3.076924 -0.078915 -1.400252 47 1 0 7.237944 -0.251544 1.289532 48 1 0 5.229493 0.643890 -2.408084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623874 4.273435 6.295123 0.000000 5 N 5.083536 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329259 8.715380 3.126953 4.786323 7 N 5.943741 4.734910 6.555644 2.780955 1.350842 8 N 7.164159 4.954524 6.384339 4.786940 2.190602 9 N 9.356667 12.831968 15.783015 9.531724 11.032998 10 C 3.868399 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680471 2.958960 6.389106 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419065 2.917140 14 C 3.915305 4.121490 6.391106 2.807658 5.025572 15 C 1.752094 4.146311 7.832276 3.027809 4.299472 16 C 5.225328 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745428 3.672217 18 C 2.539673 6.249365 9.971245 4.400670 5.636389 19 C 6.528649 2.335011 2.344363 4.866963 4.513538 20 C 7.397161 4.111588 2.355019 4.134266 4.671747 21 C 5.965249 3.795997 6.095394 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147149 5.862907 23 C 7.489789 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624598 11.129420 5.190158 6.578999 25 C 7.083943 5.361428 6.620439 4.022212 2.088780 26 C 4.709848 8.715525 12.433828 6.560327 7.713696 27 C 4.973597 8.046726 11.068389 4.897735 6.640123 28 C 6.084224 9.987999 13.536796 7.477768 8.723358 29 C 6.292199 9.408150 12.289120 6.065185 7.786597 30 C 6.770532 10.305637 13.477214 7.270503 8.761470 31 C 8.196127 11.695006 14.736591 8.493710 9.994594 32 H 2.772038 2.352293 6.060887 3.302977 4.110726 33 H 3.292277 3.891145 7.444420 2.589355 2.073134 34 H 3.408390 2.301763 6.355285 3.353323 2.059409 35 H 4.377547 4.973270 6.953534 2.516181 5.183564 36 H 4.786381 3.942320 5.459473 3.088768 5.175385 37 H 3.819859 4.631927 7.073286 3.839013 5.939216 38 H 5.213677 4.605513 6.405975 0.977034 2.440561 39 H 6.462999 4.493011 4.499416 2.319492 3.869519 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754752 5.470592 42 H 5.868737 3.415436 6.113245 4.877757 2.132966 43 H 2.449011 6.808223 11.101778 6.192169 6.687868 44 H 8.019498 6.365051 7.119606 4.617955 3.129902 45 H 4.442809 8.692041 12.671439 7.061774 7.970958 46 H 4.898033 7.424169 10.143886 3.962481 5.976631 47 H 6.786612 10.847471 14.530954 8.518975 9.634351 48 H 7.114953 9.884676 12.409017 6.215285 8.084414 6 7 8 9 10 6 N 0.000000 7 N 5.070900 0.000000 8 N 6.939607 2.255696 0.000000 9 N 7.609533 10.634239 12.619123 0.000000 10 C 3.223548 2.977719 4.496189 10.363220 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558383 2.426513 3.608685 10.387095 1.547111 13 C 4.667684 3.429263 4.403604 11.811605 1.535048 14 C 3.024194 5.381470 7.022435 10.093714 2.551651 15 C 1.297229 4.886510 6.488278 8.869277 2.556515 16 C 5.517528 4.309030 4.669807 12.910730 2.578574 17 C 5.497028 3.725155 4.736835 12.209907 2.547213 18 C 1.376749 5.972373 7.734898 6.866381 4.435156 19 C 6.848781 5.234993 5.222389 14.210221 3.868332 20 C 6.832542 4.752536 5.280445 13.565737 3.843193 21 C 6.033054 2.198800 1.322379 12.217572 3.600859 22 C 2.313937 6.467528 7.934238 7.778900 4.814402 23 C 7.394417 5.396467 5.486757 14.486444 4.333887 24 C 2.451909 6.674421 8.569322 5.396371 5.539182 25 C 6.379864 1.324081 1.352869 11.665233 4.125836 26 C 3.741732 7.859458 9.644525 4.833329 6.831514 27 C 2.825748 6.459664 8.534787 4.836368 5.589049 28 C 4.875511 8.708233 10.559771 3.510786 7.926307 29 C 4.210827 7.463956 9.553071 3.513664 6.879891 30 C 5.069505 8.536782 10.523235 2.592375 7.953554 31 C 6.464841 9.663484 11.654122 1.162900 9.269883 32 H 3.328823 4.972264 6.097746 10.936930 2.144730 33 H 2.931735 2.727349 4.165238 9.403424 2.158223 34 H 4.035025 3.302301 3.920739 11.067060 2.193609 35 H 2.790006 5.280794 7.162726 9.304273 2.824952 36 H 4.061027 5.508383 6.979659 11.054966 2.766180 37 H 3.260369 6.386674 7.983231 10.143540 3.501704 38 H 3.771062 1.927692 4.060082 9.676649 1.934087 39 H 5.267571 3.577578 4.978974 11.507548 2.704054 40 H 7.580471 6.066834 5.770931 15.048751 4.731673 41 H 7.575998 5.333838 5.874457 13.979528 4.713006 42 H 6.384535 3.228064 2.150396 12.828766 4.008294 43 H 3.357448 7.326759 8.676283 7.751871 5.834320 44 H 7.085304 2.103133 2.148642 11.821479 4.961084 45 H 4.105505 8.282557 9.911921 5.634794 7.129418 46 H 2.441787 5.708209 7.866226 5.657898 4.799434 47 H 5.843152 9.662320 11.438483 3.490120 8.908827 48 H 4.840443 7.591789 9.740584 3.495447 7.202446 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163786 3.101741 1.395333 3.840870 4.487818 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674172 4.430589 5.906455 4.277752 2.220351 19 C 4.441621 4.406376 2.451469 4.858862 5.824876 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620231 6.122290 5.429754 22 C 3.914605 4.574181 6.191600 4.755694 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543371 7.039903 5.328388 3.582639 25 C 5.643582 3.476210 4.234974 6.569860 6.144495 26 C 6.169192 6.689530 8.337950 6.600705 4.730884 27 C 5.212650 5.777956 7.045871 5.373714 4.116128 28 C 7.358901 7.810974 9.438498 7.674798 5.977200 29 C 6.574466 7.043196 8.314333 6.644288 5.501769 30 C 7.539533 7.971564 9.434570 7.699989 6.305959 31 C 8.913910 9.291628 10.732734 9.006061 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163327 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774720 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154343 5.089973 3.427464 5.639893 6.465342 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094103 2.876377 3.923205 6.399908 5.613215 43 H 4.949479 5.453526 7.193322 5.796518 3.499384 44 H 6.491989 4.459096 5.035333 7.285573 6.982857 45 H 6.358054 6.877048 8.610107 6.906313 4.863027 46 H 4.554672 5.167783 6.194151 4.614027 3.703127 47 H 8.300478 8.719305 10.425329 8.649486 6.876040 48 H 7.036416 7.468378 8.560261 6.974970 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638266 6.819229 0.000000 19 C 1.385093 2.783140 7.997599 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749322 4.310699 6.805441 4.513115 4.996271 22 C 6.654341 7.295807 1.373546 8.005631 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910146 7.797608 1.470274 9.262297 9.166515 25 C 4.891068 4.357388 7.234406 5.566052 5.089740 26 C 9.125713 9.157981 2.511751 10.491470 10.523051 27 C 8.103109 7.571862 2.480184 9.406859 8.945049 28 C 10.318577 10.149677 3.780782 11.677298 11.528212 29 C 9.422732 8.738918 3.760230 10.709520 10.101957 30 C 10.458636 9.968727 4.274034 11.783284 11.343956 31 C 11.803152 11.185471 5.703487 13.113486 12.551174 32 H 2.739080 3.840408 4.309392 3.964935 4.806067 33 H 4.138073 4.493651 3.601883 5.471379 5.750681 34 H 2.892990 4.130118 4.760257 4.172759 5.125793 35 H 4.573131 3.844173 4.086317 5.594151 4.999563 36 H 3.385465 2.992913 5.344236 4.165925 3.840262 37 H 4.555324 4.623510 4.298515 5.515393 5.570462 38 H 4.028243 2.921370 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647870 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673534 4.796431 7.078573 4.364087 5.360507 43 H 7.572296 8.335509 2.219036 8.912427 9.585645 44 H 5.780117 4.911281 7.940746 6.351340 5.550898 45 H 9.253193 9.552990 2.745351 10.620595 10.891504 46 H 7.335028 6.607421 2.664310 8.594645 7.969983 47 H 11.252830 11.181912 4.657735 12.619994 12.558925 48 H 9.759406 8.818150 4.628111 10.991997 10.148711 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063318 8.846821 0.000000 24 C 7.786008 2.540562 9.801303 0.000000 25 C 2.087619 7.659423 5.630179 7.912480 0.000000 26 C 8.847638 3.033577 11.104912 1.402816 9.047199 27 C 7.918408 3.774903 9.755221 1.402566 7.686444 28 C 9.873897 4.416549 12.207280 2.425100 9.858136 29 C 9.047717 4.958017 10.988540 2.425083 8.621131 30 C 9.970226 5.223010 12.161125 2.803999 9.669404 31 C 11.190901 6.628978 13.430967 4.233473 10.738259 32 H 4.946821 4.215608 4.831419 5.688060 6.037824 33 H 3.207407 3.818873 6.134438 4.615522 3.868703 34 H 2.649753 4.587633 5.116976 6.016636 4.136121 35 H 6.394347 4.860307 5.746449 4.886341 6.514140 36 H 6.149233 5.780914 4.332974 6.391116 6.576131 37 H 7.005729 4.634502 5.942484 5.357877 7.589635 38 H 3.681414 5.662939 5.141187 5.599647 3.149104 39 H 4.699356 7.278294 3.375277 7.419478 4.306504 40 H 5.019336 8.504630 2.161953 9.976472 6.308738 41 H 5.786039 9.433603 2.144037 9.841827 5.563822 42 H 1.081225 6.933370 5.151058 8.175986 3.147224 43 H 7.604790 1.080540 9.817459 2.949980 8.465624 44 H 3.132856 8.480302 6.223483 8.477128 1.081300 45 H 9.022580 2.738778 11.351469 2.164044 9.449670 46 H 7.295080 4.034302 8.845743 2.145321 6.955563 47 H 10.738664 5.079315 13.199940 3.408909 10.783049 48 H 9.356934 5.899334 11.139327 3.408914 8.699786 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810708 6.135815 8.077097 7.514727 8.391472 33 H 5.711257 4.899707 6.804201 6.136568 6.993252 34 H 7.054664 6.459467 8.268214 7.765127 8.588243 35 H 6.218211 4.678514 7.157643 5.863380 7.011512 36 H 7.681718 6.358356 8.739049 7.596732 8.708128 37 H 6.509732 5.556628 7.608104 6.806805 7.743845 38 H 6.931576 5.233659 7.778668 6.306004 7.511931 39 H 8.809208 7.014398 9.693014 8.088988 9.378344 40 H 11.146725 10.229901 12.381617 11.559998 12.577639 41 H 11.223122 9.490942 12.155846 10.570245 11.864581 42 H 9.169167 8.471460 10.276757 9.657508 10.504941 43 H 2.928298 4.320987 4.264207 5.322738 5.305430 44 H 9.610221 8.099948 10.308289 8.911031 9.992310 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308620 3.266092 0.000000 34 H 9.947883 2.613180 1.780647 0.000000 35 H 8.253540 3.059570 4.236407 4.734748 0.000000 36 H 9.986898 2.501909 4.709841 4.536120 1.776806 37 H 9.053700 2.480242 4.848697 4.879250 1.774771 38 H 8.676349 4.034271 2.581471 3.457316 3.469738 39 H 10.526386 4.294649 4.527796 4.586461 3.524160 40 H 13.934615 4.494933 6.149069 4.652551 6.469012 41 H 13.009061 5.783251 6.605273 6.127333 5.557053 42 H 11.772411 4.907618 3.594988 2.551402 6.828959 43 H 6.640983 5.149686 4.662030 5.370422 5.916744 44 H 10.962701 6.969927 4.761706 5.188189 7.111024 45 H 4.582913 6.844980 5.921278 7.079263 6.683493 46 H 4.601502 5.562989 4.406962 5.949175 3.821493 47 H 2.673087 8.957340 7.696120 9.110827 8.177073 48 H 2.675442 8.042482 6.624574 8.287305 6.081273 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810020 0.000000 39 H 3.128244 4.679206 2.436524 0.000000 40 H 4.977239 6.168502 6.063167 4.950504 0.000000 41 H 4.501198 6.270267 4.793165 2.503316 4.298257 42 H 6.415370 7.181849 4.510658 5.360611 4.650403 43 H 6.817138 5.595815 6.657955 8.339780 9.342863 44 H 7.260023 8.336290 3.674930 4.696778 7.128561 45 H 7.993365 6.720320 7.462447 9.316096 11.186733 46 H 5.525646 4.944618 4.318898 5.993785 9.470375 47 H 9.725513 8.521624 8.810721 10.751666 13.286373 48 H 7.841986 7.221312 6.389049 8.062057 11.900621 41 42 43 44 45 41 H 0.000000 42 H 6.239350 0.000000 43 H 10.478928 7.598375 0.000000 44 H 5.837697 4.163681 9.288349 0.000000 45 H 11.662571 9.221002 2.269552 10.095552 0.000000 46 H 8.469987 7.912876 4.787380 7.344770 4.295206 47 H 13.207963 11.094221 4.716706 11.239988 2.456076 48 H 10.513075 10.057228 6.343987 8.868967 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0384216775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3221 623. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000258 -0.000001039 -0.000000695 2 9 0.000000062 -0.000000847 -0.000000222 3 9 0.000000067 0.000000175 -0.000000158 4 8 -0.000000090 0.000000377 0.000000178 5 7 0.000000039 -0.000000528 0.000001049 6 7 -0.000000036 -0.000000153 -0.000000484 7 7 -0.000000199 -0.000000020 0.000000963 8 7 -0.000000187 -0.000000615 0.000001401 9 7 -0.000000129 0.000001025 0.000000170 10 6 -0.000000007 -0.000000044 -0.000000029 11 6 0.000000088 -0.000000169 -0.000000485 12 6 -0.000000016 -0.000000479 0.000000379 13 6 0.000000047 0.000000040 -0.000000018 14 6 0.000000112 0.000000293 -0.000000849 15 6 -0.000000023 -0.000000186 -0.000000487 16 6 -0.000000009 -0.000000362 -0.000000247 17 6 -0.000000041 0.000000466 0.000000052 18 6 0.000000111 -0.000000273 -0.000000297 19 6 0.000000115 -0.000000341 -0.000000183 20 6 -0.000000032 0.000000527 -0.000000009 21 6 -0.000000179 -0.000000399 0.000000982 22 6 0.000000089 -0.000000697 -0.000000426 23 6 -0.000000073 0.000000090 -0.000000121 24 6 0.000000058 -0.000000009 -0.000000241 25 6 -0.000000291 0.000000297 0.000001718 26 6 0.000000154 -0.000000203 -0.000000291 27 6 -0.000000016 0.000000520 -0.000000217 28 6 0.000000047 0.000000071 -0.000000251 29 6 0.000000005 0.000000772 -0.000000019 30 6 -0.000000014 0.000000537 -0.000000034 31 6 -0.000000056 0.000000832 0.000000049 32 1 0.000000160 -0.000000450 -0.000000684 33 1 0.000000013 -0.000000438 0.000000413 34 1 0.000000049 -0.000000782 0.000000216 35 1 0.000000061 0.000000615 -0.000000753 36 1 0.000000092 0.000000411 -0.000000904 37 1 0.000000154 0.000000195 -0.000001244 38 1 -0.000000154 0.000000460 0.000000510 39 1 -0.000000049 0.000000816 0.000000100 40 1 0.000000093 -0.000000659 -0.000000334 41 1 -0.000000087 0.000000883 0.000000050 42 1 -0.000000002 -0.000001034 0.000000941 43 1 0.000000155 -0.000001027 -0.000000560 44 1 -0.000000244 0.000000239 0.000001795 45 1 0.000000094 -0.000000566 -0.000000460 46 1 -0.000000094 0.000000646 -0.000000101 47 1 0.000000015 -0.000000100 -0.000000275 48 1 -0.000000108 0.000001130 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000496 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 0.000000047 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= 5.00D-12 DEPred=-1.13D-11 R=-4.42D-01 Trust test=-4.42D-01 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.26729522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 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1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 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D84 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D85 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13419 -0.00000 0.00000 -0.00001 -0.00001 -3.13419 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D89 -3.03673 -0.00000 0.00000 -0.00004 -0.00004 -3.03677 D90 0.10568 -0.00000 0.00000 -0.00004 -0.00004 0.10565 D91 0.11074 -0.00000 0.00000 -0.00004 -0.00004 0.11070 D92 -3.03003 -0.00000 0.00000 -0.00004 -0.00004 -3.03007 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D95 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D97 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D98 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00001 -0.00001 0.01445 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00001 -0.00001 -3.12796 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00423 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13070 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.620060D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735717 2.573462 2 9 0 -3.567716 -1.080797 1.756223 3 9 0 -7.015165 -1.102653 -1.407334 4 8 0 -0.869541 0.254835 -1.276630 5 7 0 -2.101412 2.039942 0.701055 6 7 0 1.542116 -1.029969 0.243578 7 7 0 -1.792106 2.733224 -0.416291 8 7 0 -3.458186 3.759792 0.705537 9 7 0 8.625534 0.996975 -1.659494 10 6 0 -1.554068 -0.222829 -0.148141 11 6 0 -0.890935 -1.577609 0.259577 12 6 0 -1.412763 0.801642 1.002531 13 6 0 -3.035295 -0.462273 -0.472182 14 6 0 -0.803687 -2.531196 -0.935093 15 6 0 0.471256 -1.400490 0.875065 16 6 0 -3.968251 -0.876542 0.479096 17 6 0 -3.517113 -0.278014 -1.770391 18 6 0 2.642941 -0.980769 1.068928 19 6 0 -5.306172 -1.098198 0.197459 20 6 0 -4.851310 -0.488162 -2.104648 21 6 0 -3.097133 2.664159 1.352000 22 6 0 2.394493 -1.330956 2.373639 23 6 0 -5.726274 -0.895028 -1.109086 24 6 0 3.935803 -0.567074 0.504065 25 6 0 -2.635849 3.752549 -0.368690 26 6 0 5.120707 -0.612710 1.253608 27 6 0 3.993194 -0.111770 -0.821302 28 6 0 6.326434 -0.211326 0.702657 29 6 0 5.194618 0.291289 -1.382632 30 6 0 6.371499 0.245304 -0.622805 31 6 0 7.614124 0.659713 -1.195123 32 1 0 -1.539169 -2.019390 1.023188 33 1 0 -0.350882 1.020550 1.141929 34 1 0 -1.825744 0.413261 1.933566 35 1 0 -0.142109 -2.116930 -1.697048 36 1 0 -1.792073 -2.691358 -1.373486 37 1 0 -0.407294 -3.498350 -0.614842 38 1 0 -1.043316 1.214370 -1.337377 39 1 0 -2.808358 0.031740 -2.530126 40 1 0 -5.993345 -1.417628 0.971684 41 1 0 -5.213279 -0.341966 -3.116036 42 1 0 -3.514933 2.294118 2.278045 43 1 0 3.077214 -1.367811 3.210360 44 1 0 -2.648510 4.514070 -1.136242 45 1 0 5.108010 -0.972549 2.277369 46 1 0 3.076938 -0.078989 -1.400279 47 1 0 7.237934 -0.251475 1.289552 48 1 0 5.229509 0.643807 -2.408115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434424 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623873 4.273436 6.295121 0.000000 5 N 5.083534 3.605889 6.202111 2.935192 0.000000 6 N 2.562773 5.329265 8.715380 3.126954 4.786328 7 N 5.943739 4.734910 6.555644 2.780957 1.350842 8 N 7.164158 4.954517 6.384331 4.786940 2.190603 9 N 9.356668 12.831976 15.783013 9.531727 11.033012 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840160 12 C 3.680469 2.958961 6.389108 2.405963 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121492 6.391104 2.807660 5.025572 15 C 1.752094 4.146316 7.832277 3.027809 4.299473 16 C 5.225331 1.353957 3.590743 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249371 9.971246 4.400669 5.636392 19 C 6.528653 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965248 3.795991 6.095389 4.204367 1.343442 22 C 1.713746 5.999310 10.143449 5.147146 5.862905 23 C 7.489792 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624605 11.129420 5.190158 6.579005 25 C 7.083941 5.361424 6.620436 4.022214 2.088780 26 C 4.709848 8.715527 12.433826 6.560320 7.713681 27 C 4.973598 8.046739 11.068390 4.897746 6.640155 28 C 6.084225 9.988002 13.536794 7.477763 8.723348 29 C 6.292201 9.408162 12.289121 6.065195 7.786629 30 C 6.770533 10.305645 13.477213 7.270505 8.761482 31 C 8.196128 11.695014 14.736589 8.493712 9.994607 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292276 3.891148 7.444420 2.589354 2.073134 34 H 3.408388 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973271 6.953531 2.516183 5.183565 36 H 4.786382 3.942320 5.459471 3.088770 5.175385 37 H 3.819861 4.631929 7.073286 3.839014 5.939217 38 H 5.213675 4.605513 6.405971 0.977034 2.440562 39 H 6.462998 4.493011 4.499415 2.319490 3.869519 40 H 6.929779 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868736 3.415426 6.113239 4.877754 2.132966 43 H 2.449010 6.808229 11.101780 6.192167 6.687866 44 H 8.019496 6.365048 7.119603 4.617957 3.129902 45 H 4.442810 8.692038 12.671438 7.061763 7.970924 46 H 4.898034 7.424187 10.143889 3.962502 5.976687 47 H 6.786613 10.847471 14.530951 8.518966 9.634329 48 H 7.114954 9.884691 12.409018 6.215301 8.084462 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609534 10.634253 12.619146 0.000000 10 C 3.223550 2.977720 4.496188 10.363224 0.000000 11 C 2.493973 4.455580 5.939487 10.043630 1.562500 12 C 3.558388 2.426513 3.608686 10.387105 1.547112 13 C 4.667685 3.429263 4.403600 11.811607 1.535048 14 C 3.024192 5.381473 7.022433 10.093709 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517532 4.309029 4.669800 12.910734 2.578575 17 C 5.497028 3.725157 4.736831 12.209905 2.547212 18 C 1.376750 5.972375 7.734903 6.866381 4.435156 19 C 6.848783 5.234992 5.222381 14.210224 3.868332 20 C 6.832542 4.752537 5.280440 13.565734 3.843193 21 C 6.033061 2.198800 1.322379 12.217591 3.600858 22 C 2.313937 6.467526 7.934239 7.778901 4.814401 23 C 7.394417 5.396467 5.486750 14.486443 4.333887 24 C 2.451910 6.674426 8.569331 5.396371 5.539184 25 C 6.379871 1.324081 1.352869 11.665253 4.125836 26 C 3.741734 7.859441 9.644509 4.833329 6.831509 27 C 2.825746 6.459700 8.534829 4.836368 5.589060 28 C 4.875513 8.708221 10.559762 3.510786 7.926304 29 C 4.210825 7.463992 9.553113 3.513664 6.879901 30 C 5.069505 8.536794 10.523252 2.592375 7.953557 31 C 6.464841 9.663498 11.654143 1.162900 9.269886 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931741 2.727349 4.165240 9.403435 2.158223 34 H 4.035028 3.302301 3.920739 11.067069 2.193609 35 H 2.790005 5.280797 7.162725 9.304267 2.824952 36 H 4.061025 5.508386 6.979656 11.054961 2.766180 37 H 3.260366 6.386677 7.983230 10.143532 3.501704 38 H 3.771066 1.927694 4.060082 9.676657 1.934087 39 H 5.267569 3.577580 4.978972 11.507544 2.704053 40 H 7.580474 6.066833 5.770922 15.048756 4.731674 41 H 7.575996 5.333839 5.874452 13.979522 4.713006 42 H 6.384541 3.228064 2.150396 12.828786 4.008291 43 H 3.357448 7.326757 8.676284 7.751874 5.834319 44 H 7.085310 2.103133 2.148642 11.821499 4.961085 45 H 4.105509 8.282521 9.911883 5.634793 7.129408 46 H 2.441783 5.708271 7.866292 5.657898 4.799453 47 H 5.843154 9.662295 11.438458 3.490120 8.908820 48 H 4.840440 7.591844 9.740648 3.495447 7.202461 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429755 22 C 3.914606 4.574179 6.191600 4.755696 2.439139 23 C 5.071456 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543375 7.039904 5.328387 3.582640 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169195 6.689519 8.337946 6.600715 4.730886 27 C 5.212648 5.777981 7.045878 5.373699 4.116128 28 C 7.358903 7.810966 9.438495 7.674805 5.977201 29 C 6.574464 7.043220 8.314340 6.644274 5.501768 30 C 7.539533 7.971573 9.434571 7.699985 6.305959 31 C 8.913910 9.291637 10.732736 9.006056 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235992 3.112286 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154346 5.089975 3.427464 5.639892 6.465346 41 H 5.621764 5.719646 3.427543 5.384584 7.025902 42 H 5.094099 2.876376 3.923200 6.399904 5.613215 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035332 7.285576 6.982859 45 H 6.358060 6.877023 8.610101 6.906334 4.863031 46 H 4.554668 5.167825 6.194164 4.613997 3.703124 47 H 8.300481 8.719289 10.425324 8.649499 6.876042 48 H 7.036412 7.468413 8.560271 6.974947 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749316 4.310695 6.805445 4.513109 4.996267 22 C 6.654344 7.295805 1.373546 8.005634 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262300 9.166514 25 C 4.891065 4.357388 7.234409 5.566049 5.089740 26 C 9.125712 9.157976 2.511752 10.491470 10.523047 27 C 8.103118 7.571864 2.480184 9.406866 8.945049 28 C 10.318576 10.149672 3.780783 11.677297 11.528207 29 C 9.422740 8.738920 3.760231 10.709526 10.101956 30 C 10.458640 9.968725 4.274034 11.783286 11.343954 31 C 11.803156 11.185469 5.703488 13.113488 12.551171 32 H 2.739084 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601886 5.471381 5.750681 34 H 2.892993 4.130120 4.760258 4.172763 5.125796 35 H 4.573131 3.844170 4.086317 5.594149 4.999560 36 H 3.385464 2.992913 5.344236 4.165923 3.840261 37 H 4.555325 4.623509 4.298514 5.515393 5.570461 38 H 4.028242 2.921367 4.919089 5.086809 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673526 4.796426 7.078578 4.364079 5.360502 43 H 7.572299 8.335508 2.219037 8.912431 9.585645 44 H 5.780115 4.911281 7.940749 6.351337 5.550897 45 H 9.253189 9.552983 2.745353 10.620593 10.891500 46 H 7.335041 6.607428 2.664310 8.594654 7.969986 47 H 11.252827 11.181905 4.657736 12.619992 12.558919 48 H 9.759417 8.818154 4.628111 10.992004 10.148712 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063313 8.846823 0.000000 24 C 7.786016 2.540563 9.801303 0.000000 25 C 2.087618 7.659422 5.630177 7.912487 0.000000 26 C 8.847624 3.033577 11.104910 1.402817 9.047181 27 C 7.918445 3.774905 9.755223 1.402567 7.686484 28 C 9.873889 4.416549 12.207278 2.425100 9.858124 29 C 9.047754 4.958019 10.988542 2.425083 8.621172 30 C 9.970242 5.223012 12.161125 2.803999 9.669419 31 C 11.190919 6.628980 13.430966 4.233473 10.738276 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207410 3.818871 6.134439 4.615527 3.868703 34 H 2.649754 4.587631 5.116980 6.016639 4.136122 35 H 6.394347 4.860309 5.746446 4.886340 6.514143 36 H 6.149229 5.780915 4.332972 6.391115 6.576132 37 H 7.005727 4.634504 5.942484 5.357875 7.589636 38 H 3.681413 5.662938 5.141184 5.599650 3.149106 39 H 4.699354 7.278291 3.375277 7.419474 4.306505 40 H 5.019330 8.504635 2.161953 9.976477 6.308734 41 H 5.786036 9.433602 2.144037 9.841824 5.563822 42 H 1.081225 6.933370 5.151052 8.175995 3.147224 43 H 7.604791 1.080540 9.817461 2.949981 8.465623 44 H 3.132855 8.480300 6.223481 8.477134 1.081300 45 H 9.022545 2.738776 11.351467 2.164044 9.449631 46 H 7.295139 4.034304 8.845748 2.145321 6.955630 47 H 10.738642 5.079315 13.199936 3.408909 10.783022 48 H 9.356989 5.899337 11.139330 3.408914 8.699849 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721030 2.453248 2.454568 1.429475 32 H 6.810711 6.135813 8.077099 7.514725 8.391472 33 H 5.711243 4.899737 6.804192 6.136595 6.993262 34 H 7.054653 6.459489 8.268207 7.765148 8.588250 35 H 6.218222 4.678497 7.157650 5.863364 7.011508 36 H 7.681727 6.358341 8.739055 7.596718 8.708124 37 H 6.509747 5.556604 7.608115 6.806782 7.743839 38 H 6.931566 5.233681 7.778661 6.306025 7.511937 39 H 8.809201 7.014398 9.693007 8.088988 9.378340 40 H 11.146727 10.229909 12.381619 11.560005 12.577643 41 H 11.223117 9.490940 12.155840 10.570242 11.864576 42 H 9.169155 8.471495 10.276751 9.657544 10.504957 43 H 2.928296 4.320990 4.264207 5.322743 5.305433 44 H 9.610202 8.099989 10.308275 8.911074 9.992324 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308631 3.266092 0.000000 34 H 9.947891 2.613179 1.780647 0.000000 35 H 8.253534 3.059570 4.236408 4.734748 0.000000 36 H 9.986893 2.501909 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848698 4.879249 1.774771 38 H 8.676356 4.034271 2.581471 3.457316 3.469740 39 H 10.526381 4.294650 4.527794 4.586462 3.524157 40 H 13.934619 4.494937 6.149071 4.652555 6.469011 41 H 13.009056 5.783253 6.605272 6.127336 5.557048 42 H 11.772429 4.907613 3.594990 2.551402 6.828956 43 H 6.640986 5.149686 4.662029 5.370420 5.916745 44 H 10.962718 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844986 5.921247 7.079238 6.683513 46 H 4.601503 5.562984 4.407012 5.949212 3.821458 47 H 2.673087 8.957343 7.696101 9.110811 8.177086 48 H 2.675442 8.042478 6.624614 8.287335 6.081247 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128245 4.679205 2.436521 0.000000 40 H 4.977237 6.168503 6.063164 4.950504 0.000000 41 H 4.501197 6.270265 4.793162 2.503316 4.298256 42 H 6.415364 7.181845 4.510657 5.360607 4.650394 43 H 6.817139 5.595816 6.657953 8.339777 9.342868 44 H 7.260025 8.336293 3.674932 4.696780 7.128557 45 H 7.993385 6.720352 7.462427 9.316087 11.186733 46 H 5.525619 4.944574 4.318938 5.993790 9.470385 47 H 9.725525 8.521644 8.810707 10.751657 13.286372 48 H 7.841964 7.221277 6.389081 8.062060 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598377 0.000000 44 H 5.837697 4.163680 9.288347 0.000000 45 H 11.662566 9.220968 2.269545 10.095510 0.000000 46 H 8.469987 7.912930 4.787385 7.344839 4.295206 47 H 13.207956 11.094202 4.716704 11.239959 2.456075 48 H 10.513073 10.057280 6.343992 8.869034 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380774720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3150. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1451 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3150. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3314 2886. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000085 -0.000000781 -0.000000577 2 9 0.000000137 -0.000000815 -0.000000312 3 9 -0.000000021 0.000000153 -0.000000178 4 8 0.000000004 0.000000436 0.000000132 5 7 -0.000000156 -0.000000280 0.000000674 6 7 0.000000137 0.000000146 -0.000000332 7 7 -0.000000077 0.000000176 0.000001178 8 7 -0.000000066 -0.000000304 0.000001589 9 7 -0.000000088 0.000001054 0.000000147 10 6 0.000000032 -0.000000017 0.000000009 11 6 0.000000094 -0.000000120 -0.000000548 12 6 -0.000000006 -0.000000449 0.000000371 13 6 -0.000000008 -0.000000000 -0.000000029 14 6 0.000000064 0.000000306 -0.000000877 15 6 0.000000139 -0.000000445 -0.000000465 16 6 0.000000090 -0.000000413 -0.000000041 17 6 -0.000000086 0.000000480 -0.000000051 18 6 0.000000113 -0.000000272 -0.000000433 19 6 -0.000000009 -0.000000343 -0.000000274 20 6 -0.000000058 0.000000527 0.000000004 21 6 -0.000000124 -0.000000803 0.000001210 22 6 0.000000126 -0.000000825 -0.000000632 23 6 0.000000081 0.000000141 -0.000000126 24 6 -0.000000008 0.000000017 -0.000000336 25 6 -0.000000224 -0.000000256 0.000001335 26 6 -0.000000004 -0.000000215 -0.000000370 27 6 -0.000000014 0.000000488 -0.000000049 28 6 0.000000004 0.000000039 -0.000000207 29 6 -0.000000127 0.000000758 0.000000008 30 6 -0.000000067 0.000000542 -0.000000065 31 6 -0.000000044 0.000000816 0.000000052 32 1 0.000000086 -0.000000459 -0.000000649 33 1 -0.000000044 -0.000000444 0.000000426 34 1 0.000000003 -0.000000834 0.000000276 35 1 0.000000060 0.000000621 -0.000000747 36 1 0.000000081 0.000000411 -0.000000910 37 1 0.000000157 0.000000205 -0.000001240 38 1 -0.000000074 0.000000438 0.000000521 39 1 -0.000000097 0.000000766 0.000000146 40 1 0.000000103 -0.000000665 -0.000000295 41 1 -0.000000062 0.000000883 0.000000075 42 1 -0.000000098 -0.000001027 0.000001035 43 1 0.000000157 -0.000001039 -0.000000559 44 1 -0.000000272 0.000000298 0.000001772 45 1 0.000000121 -0.000000600 -0.000000467 46 1 -0.000000003 0.000000677 -0.000000073 47 1 0.000000072 -0.000000125 -0.000000246 48 1 -0.000000106 0.000001151 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001772 RMS 0.000000496 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 0.000000039 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -4.46D-11 DEPred=-9.62D-12 R= 4.63D+00 Trust test= 4.63D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.15515615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 -0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13223 D5 -2.78680 -0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D10 -0.99325 0.00000 0.00000 0.00000 0.00000 -0.99324 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0.00000 0.00000 0.00000 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 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=-3.940846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735715 2.573463 2 9 0 -3.567711 -1.080796 1.756225 3 9 0 -7.015168 -1.102655 -1.407324 4 8 0 -0.869541 0.254830 -1.276634 5 7 0 -2.101409 2.039943 0.701047 6 7 0 1.542115 -1.029968 0.243579 7 7 0 -1.792103 2.733221 -0.416302 8 7 0 -3.458178 3.759797 0.705527 9 7 0 8.625532 0.996984 -1.659488 10 6 0 -1.554068 -0.222831 -0.148144 11 6 0 -0.890936 -1.577610 0.259577 12 6 0 -1.412762 0.801643 1.002526 13 6 0 -3.035296 -0.462275 -0.472182 14 6 0 -0.803687 -2.531199 -0.935091 15 6 0 0.471255 -1.400490 0.875065 16 6 0 -3.968249 -0.876542 0.479099 17 6 0 -3.517116 -0.278018 -1.770391 18 6 0 2.642940 -0.980769 1.068929 19 6 0 -5.306171 -1.098198 0.197465 20 6 0 -4.851314 -0.488166 -2.104644 21 6 0 -3.097127 2.664165 1.351993 22 6 0 2.394492 -1.330957 2.373640 23 6 0 -5.726276 -0.895030 -1.109079 24 6 0 3.935802 -0.567073 0.504066 25 6 0 -2.635844 3.752547 -0.368703 26 6 0 5.120709 -0.612731 1.253602 27 6 0 3.993189 -0.111747 -0.821293 28 6 0 6.326436 -0.211346 0.702653 29 6 0 5.194613 0.291315 -1.382621 30 6 0 6.371498 0.245309 -0.622801 31 6 0 7.614122 0.659720 -1.195118 32 1 0 -1.539170 -2.019390 1.023188 33 1 0 -0.350881 1.020549 1.141924 34 1 0 -1.825743 0.413264 1.933562 35 1 0 -0.142110 -2.116934 -1.697046 36 1 0 -1.792074 -2.691361 -1.373484 37 1 0 -0.407295 -3.498352 -0.614838 38 1 0 -1.043315 1.214366 -1.337383 39 1 0 -2.808362 0.031734 -2.530127 40 1 0 -5.993342 -1.417627 0.971692 41 1 0 -5.213285 -0.341972 -3.116032 42 1 0 -3.514927 2.294127 2.278040 43 1 0 3.077212 -1.367811 3.210361 44 1 0 -2.648505 4.514066 -1.136257 45 1 0 5.108014 -0.972591 2.277357 46 1 0 3.076931 -0.078949 -1.400265 47 1 0 7.237939 -0.251512 1.289543 48 1 0 5.229501 0.643851 -2.408098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623873 4.273435 6.295123 0.000000 5 N 5.083534 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329260 8.715380 3.126953 4.786324 7 N 5.943738 4.734911 6.555645 2.780956 1.350842 8 N 7.164157 4.954523 6.384336 4.786940 2.190602 9 N 9.356667 12.831970 15.783015 9.531726 11.033004 10 C 3.868398 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680469 2.958960 6.389106 2.405964 1.448624 13 C 5.015974 2.373148 4.138110 2.419065 2.917140 14 C 3.915306 4.121490 6.391106 2.807658 5.025572 15 C 1.752094 4.146311 7.832275 3.027809 4.299472 16 C 5.225327 1.353957 3.590743 3.736923 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672217 18 C 2.539673 6.249365 9.971245 4.400670 5.636390 19 C 6.528648 2.335011 2.344363 4.866963 4.513538 20 C 7.397161 4.111588 2.355019 4.134267 4.671747 21 C 5.965247 3.795996 6.095392 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147148 5.862905 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624599 11.129420 5.190158 6.579001 25 C 7.083941 5.361427 6.620438 4.022212 2.088780 26 C 4.709848 8.715524 12.433827 6.560324 7.713688 27 C 4.973597 8.046730 11.068390 4.897741 6.640137 28 C 6.084224 9.987998 13.536795 7.477766 8.723352 29 C 6.292200 9.408154 12.289121 6.065190 7.786611 30 C 6.770532 10.305639 13.477214 7.270504 8.761475 31 C 8.196128 11.695008 14.736591 8.493711 9.994599 32 H 2.772038 2.352293 6.060887 3.302977 4.110726 33 H 3.292275 3.891146 7.444420 2.589355 2.073134 34 H 3.408388 2.301763 6.355285 3.353324 2.059409 35 H 4.377548 4.973269 6.953533 2.516181 5.183564 36 H 4.786382 3.942320 5.459472 3.088768 5.175385 37 H 3.819861 4.631927 7.073286 3.839013 5.939216 38 H 5.213675 4.605513 6.405974 0.977035 2.440561 39 H 6.462999 4.493011 4.499415 2.319492 3.869519 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754752 5.470592 42 H 5.868735 3.415433 6.113242 4.877756 2.132966 43 H 2.449011 6.808223 11.101777 6.192168 6.687867 44 H 8.019496 6.365051 7.119605 4.617955 3.129902 45 H 4.442810 8.692037 12.671438 7.061769 7.970941 46 H 4.898033 7.424176 10.143889 3.962491 5.976657 47 H 6.786612 10.847468 14.530952 8.518971 9.634340 48 H 7.114954 9.884682 12.409019 6.215293 8.084436 6 7 8 9 10 6 N 0.000000 7 N 5.070902 0.000000 8 N 6.939609 2.255696 0.000000 9 N 7.609533 10.634245 12.619132 0.000000 10 C 3.223548 2.977719 4.496188 10.363222 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558384 2.426513 3.608685 10.387099 1.547111 13 C 4.667685 3.429263 4.403603 11.811606 1.535048 14 C 3.024193 5.381471 7.022434 10.093711 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517529 4.309030 4.669805 12.910732 2.578574 17 C 5.497029 3.725156 4.736833 12.209908 2.547213 18 C 1.376749 5.972373 7.734899 6.866381 4.435156 19 C 6.848781 5.234993 5.222386 14.210222 3.868332 20 C 6.832543 4.752537 5.280443 13.565737 3.843193 21 C 6.033056 2.198800 1.322379 12.217580 3.600859 22 C 2.313937 6.467526 7.934237 7.778900 4.814401 23 C 7.394417 5.396468 5.486754 14.486445 4.333887 24 C 2.451909 6.674422 8.569325 5.396371 5.539183 25 C 6.379866 1.324081 1.352869 11.665241 4.125835 26 C 3.741733 7.859449 9.644516 4.833329 6.831512 27 C 2.825747 6.459680 8.534805 4.836368 5.589054 28 C 4.875512 8.708226 10.559766 3.510786 7.926306 29 C 4.210826 7.463972 9.553090 3.513664 6.879896 30 C 5.069505 8.536787 10.523241 2.592375 7.953555 31 C 6.464841 9.663490 11.654131 1.162900 9.269884 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931737 2.727349 4.165239 9.403428 2.158223 34 H 4.035026 3.302301 3.920739 11.067064 2.193609 35 H 2.790006 5.280794 7.162725 9.304270 2.824952 36 H 4.061027 5.508384 6.979658 11.054963 2.766180 37 H 3.260368 6.386675 7.983231 10.143536 3.501704 38 H 3.771063 1.927692 4.060082 9.676653 1.934087 39 H 5.267572 3.577579 4.978972 11.507548 2.704054 40 H 7.580471 6.066834 5.770929 15.048753 4.731673 41 H 7.575998 5.333839 5.874454 13.979527 4.713006 42 H 6.384537 3.228064 2.150396 12.828774 4.008293 43 H 3.357448 7.326757 8.676283 7.751873 5.834320 44 H 7.085306 2.103133 2.148642 11.821487 4.961084 45 H 4.105506 8.282539 9.911902 5.634794 7.129413 46 H 2.441785 5.708238 7.866256 5.657898 4.799443 47 H 5.843153 9.662308 11.438470 3.490120 8.908823 48 H 4.840441 7.591814 9.740613 3.495447 7.202453 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430589 5.906456 4.277753 2.220352 19 C 4.441621 4.406377 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620230 6.122289 5.429754 22 C 3.914605 4.574180 6.191600 4.755695 2.439139 23 C 5.071455 5.093524 2.798980 5.190299 6.526999 24 C 4.937444 5.543372 7.039904 5.328388 3.582639 25 C 5.643582 3.476210 4.234973 6.569860 6.144495 26 C 6.169193 6.689524 8.337948 6.600709 4.730885 27 C 5.212649 5.777967 7.045875 5.373707 4.116128 28 C 7.358902 7.810970 9.438497 7.674801 5.977200 29 C 6.574465 7.043207 8.314336 6.644281 5.501769 30 C 7.539533 7.971568 9.434571 7.699987 6.305959 31 C 8.913910 9.291631 10.732735 9.006059 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163328 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774720 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154343 5.089973 3.427464 5.639892 6.465343 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876377 3.923203 6.399907 5.613215 43 H 4.949479 5.453525 7.193322 5.796518 3.499383 44 H 6.491989 4.459096 5.035332 7.285573 6.982857 45 H 6.358057 6.877036 8.610104 6.906323 4.863029 46 H 4.554670 5.167803 6.194158 4.614012 3.703126 47 H 8.300479 8.719296 10.425327 8.649492 6.876041 48 H 7.036414 7.468394 8.560266 6.974959 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638266 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749320 4.310697 6.805442 4.513112 4.996269 22 C 6.654341 7.295806 1.373546 8.005631 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910146 7.797608 1.470274 9.262297 9.166515 25 C 4.891067 4.357387 7.234406 5.566051 5.089740 26 C 9.125711 9.157980 2.511752 10.491469 10.523050 27 C 8.103113 7.571864 2.480184 9.406862 8.945050 28 C 10.318575 10.149675 3.780782 11.677297 11.528211 29 C 9.422735 8.738920 3.760231 10.709523 10.101958 30 C 10.458638 9.968727 4.274034 11.783284 11.343957 31 C 11.803153 11.185471 5.703488 13.113487 12.551175 32 H 2.739080 3.840408 4.309393 3.964935 4.806068 33 H 4.138073 4.493651 3.601884 5.471380 5.750681 34 H 2.892990 4.130118 4.760257 4.172760 5.125794 35 H 4.573131 3.844173 4.086318 5.594151 4.999563 36 H 3.385465 2.992914 5.344236 4.165924 3.840262 37 H 4.555324 4.623510 4.298514 5.515393 5.570462 38 H 4.028243 2.921369 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841985 2.166063 8.924249 3.399966 1.084112 42 H 3.673531 4.796428 7.078574 4.364083 5.360505 43 H 7.572296 8.335509 2.219036 8.912427 9.585645 44 H 5.780117 4.911280 7.940746 6.351339 5.550897 45 H 9.253190 9.552988 2.745352 10.620592 10.891503 46 H 7.335034 6.607426 2.664310 8.594649 7.969986 47 H 11.252827 11.181910 4.657736 12.619992 12.558923 48 H 9.759411 8.818153 4.628111 10.992000 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063316 8.846821 0.000000 24 C 7.786011 2.540563 9.801303 0.000000 25 C 2.087619 7.659422 5.630178 7.912483 0.000000 26 C 8.847630 3.033577 11.104911 1.402816 9.047190 27 C 7.918424 3.774904 9.755222 1.402566 7.686462 28 C 9.873892 4.416549 12.207279 2.425100 9.858130 29 C 9.047733 4.958018 10.988542 2.425083 8.621150 30 C 9.970232 5.223011 12.161125 2.803999 9.669411 31 C 11.190908 6.628979 13.430967 4.233473 10.738266 32 H 4.946820 4.215609 4.831419 5.688060 6.037824 33 H 3.207408 3.818871 6.134439 4.615523 3.868703 34 H 2.649754 4.587632 5.116977 6.016637 4.136121 35 H 6.394347 4.860308 5.746448 4.886341 6.514140 36 H 6.149231 5.780915 4.332974 6.391115 6.576130 37 H 7.005728 4.634503 5.942484 5.357875 7.589635 38 H 3.681413 5.662938 5.141187 5.599648 3.149104 39 H 4.699354 7.278294 3.375277 7.419478 4.306503 40 H 5.019334 8.504630 2.161953 9.976473 6.308737 41 H 5.786037 9.433603 2.144037 9.841827 5.563821 42 H 1.081225 6.933369 5.151055 8.175989 3.147224 43 H 7.604790 1.080540 9.817459 2.949980 8.465623 44 H 3.132856 8.480300 6.223482 8.477130 1.081300 45 H 9.022563 2.738777 11.351468 2.164044 9.449651 46 H 7.295107 4.034303 8.845746 2.145321 6.955594 47 H 10.738652 5.079315 13.199938 3.408909 10.783036 48 H 9.356959 5.899335 11.139329 3.408914 8.699815 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711250 4.899721 6.804196 6.136580 6.993256 34 H 7.054659 6.459477 8.268210 7.765136 8.588246 35 H 6.218216 4.678506 7.157647 5.863372 7.011510 36 H 7.681722 6.358349 8.739052 7.596725 8.708126 37 H 6.509739 5.556616 7.608109 6.806794 7.743842 38 H 6.931571 5.233669 7.778664 6.306014 7.511933 39 H 8.809206 7.014400 9.693013 8.088990 9.378344 40 H 11.146724 10.229904 12.381617 11.560001 12.577640 41 H 11.223121 9.490943 12.155845 10.570246 11.864581 42 H 9.169160 8.471476 10.276753 9.657524 10.504947 43 H 2.928297 4.320988 4.264207 5.322740 5.305431 44 H 9.610212 8.099966 10.308282 8.911051 9.992316 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308624 3.266092 0.000000 34 H 9.947886 2.613179 1.780647 0.000000 35 H 8.253537 3.059570 4.236407 4.734748 0.000000 36 H 9.986896 2.501909 4.709841 4.536120 1.776806 37 H 9.053697 2.480242 4.848697 4.879250 1.774771 38 H 8.676352 4.034271 2.581471 3.457316 3.469739 39 H 10.526386 4.294649 4.527796 4.586461 3.524160 40 H 13.934616 4.494933 6.149070 4.652552 6.469012 41 H 13.009061 5.783251 6.605273 6.127333 5.557052 42 H 11.772419 4.907616 3.594989 2.551402 6.828958 43 H 6.640984 5.149686 4.662029 5.370421 5.916744 44 H 10.962708 6.969926 4.761706 5.188189 7.111024 45 H 4.582913 6.844983 5.921263 7.079250 6.683502 46 H 4.601502 5.562986 4.406985 5.949192 3.821476 47 H 2.673087 8.957342 7.696110 9.110819 8.177079 48 H 2.675442 8.042480 6.624592 8.287319 6.081260 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679206 2.436524 0.000000 40 H 4.977239 6.168502 6.063166 4.950504 0.000000 41 H 4.501198 6.270267 4.793165 2.503316 4.298257 42 H 6.415368 7.181848 4.510658 5.360609 4.650399 43 H 6.817138 5.595815 6.657954 8.339780 9.342863 44 H 7.260023 8.336291 3.674930 4.696778 7.128560 45 H 7.993374 6.720335 7.462437 9.316093 11.186731 46 H 5.525633 4.944597 4.318917 5.993790 9.470380 47 H 9.725518 8.521633 8.810714 10.751664 13.286371 48 H 7.841976 7.221295 6.389063 8.062061 11.900625 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478928 7.598376 0.000000 44 H 5.837697 4.163681 9.288348 0.000000 45 H 11.662570 9.220985 2.269549 10.095532 0.000000 46 H 8.469989 7.912901 4.787382 7.344801 4.295206 47 H 13.207961 11.094211 4.716705 11.239974 2.456076 48 H 10.513077 10.057252 6.343990 8.868998 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383619491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 883. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3639 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3501 3073. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000217 -0.000001042 -0.000000676 2 9 0.000000052 -0.000000835 -0.000000263 3 9 0.000000016 0.000000167 -0.000000167 4 8 -0.000000123 0.000000404 0.000000176 5 7 -0.000000004 -0.000000415 0.000000948 6 7 0.000000036 -0.000000166 -0.000000426 7 7 -0.000000258 -0.000000062 0.000001019 8 7 -0.000000282 -0.000000548 0.000001403 9 7 -0.000000133 0.000001025 0.000000171 10 6 0.000000003 -0.000000038 -0.000000004 11 6 0.000000086 -0.000000162 -0.000000500 12 6 -0.000000018 -0.000000423 0.000000371 13 6 0.000000009 0.000000031 -0.000000079 14 6 0.000000112 0.000000289 -0.000000867 15 6 0.000000022 -0.000000180 -0.000000480 16 6 0.000000046 -0.000000370 -0.000000192 17 6 -0.000000015 0.000000472 0.000000082 18 6 0.000000080 -0.000000237 -0.000000365 19 6 0.000000101 -0.000000340 -0.000000184 20 6 -0.000000025 0.000000528 -0.000000010 21 6 -0.000000075 -0.000000542 0.000001055 22 6 0.000000129 -0.000000689 -0.000000483 23 6 -0.000000026 0.000000102 -0.000000132 24 6 0.000000048 -0.000000005 -0.000000256 25 6 -0.000000142 0.000000215 0.000001682 26 6 0.000000044 -0.000000208 -0.000000331 27 6 -0.000000044 0.000000482 -0.000000118 28 6 0.000000021 0.000000025 -0.000000118 29 6 -0.000000133 0.000000764 -0.000000069 30 6 -0.000000083 0.000000523 -0.000000023 31 6 0.000000120 0.000000889 -0.000000031 32 1 0.000000162 -0.000000463 -0.000000677 33 1 -0.000000014 -0.000000438 0.000000420 34 1 0.000000046 -0.000000792 0.000000215 35 1 0.000000052 0.000000612 -0.000000739 36 1 0.000000095 0.000000412 -0.000000902 37 1 0.000000153 0.000000195 -0.000001245 38 1 -0.000000125 0.000000445 0.000000507 39 1 -0.000000060 0.000000805 0.000000119 40 1 0.000000087 -0.000000663 -0.000000324 41 1 -0.000000086 0.000000882 0.000000051 42 1 -0.000000028 -0.000001021 0.000000954 43 1 0.000000157 -0.000001029 -0.000000553 44 1 -0.000000259 0.000000268 0.000001779 45 1 0.000000109 -0.000000566 -0.000000467 46 1 -0.000000049 0.000000651 -0.000000094 47 1 0.000000062 -0.000000095 -0.000000268 48 1 -0.000000084 0.000001141 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001779 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000039 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 2.73D-11 DEPred=-3.94D-12 R=-6.92D+00 Trust test=-6.92D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.76580679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -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 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.451697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735717 2.573460 2 9 0 -3.567716 -1.080802 1.756221 3 9 0 -7.015165 -1.102652 -1.407336 4 8 0 -0.869542 0.254839 -1.276628 5 7 0 -2.101414 2.039941 0.701060 6 7 0 1.542117 -1.029969 0.243576 7 7 0 -1.792107 2.733226 -0.416285 8 7 0 -3.458189 3.759790 0.705543 9 7 0 8.625537 0.996969 -1.659497 10 6 0 -1.554068 -0.222828 -0.148141 11 6 0 -0.890935 -1.577608 0.259575 12 6 0 -1.412764 0.801642 1.002533 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803686 -2.531193 -0.935097 15 6 0 0.471257 -1.400489 0.875063 16 6 0 -3.968251 -0.876543 0.479095 17 6 0 -3.517113 -0.278010 -1.770391 18 6 0 2.642941 -0.980768 1.068928 19 6 0 -5.306172 -1.098200 0.197457 20 6 0 -4.851310 -0.488158 -2.104649 21 6 0 -3.097136 2.664157 1.352005 22 6 0 2.394493 -1.330956 2.373638 23 6 0 -5.726274 -0.895027 -1.109087 24 6 0 3.935803 -0.567074 0.504064 25 6 0 -2.635851 3.752550 -0.368683 26 6 0 5.120704 -0.612694 1.253613 27 6 0 3.993198 -0.111788 -0.821309 28 6 0 6.326432 -0.211312 0.702662 29 6 0 5.194622 0.291270 -1.382639 30 6 0 6.371501 0.245301 -0.622807 31 6 0 7.614126 0.659708 -1.195125 32 1 0 -1.539168 -2.019391 1.023185 33 1 0 -0.350884 1.020549 1.141933 34 1 0 -1.825745 0.413258 1.933567 35 1 0 -0.142109 -2.116925 -1.697051 36 1 0 -1.792073 -2.691355 -1.373490 37 1 0 -0.407292 -3.498347 -0.614848 38 1 0 -1.043317 1.214374 -1.337374 39 1 0 -2.808358 0.031746 -2.530125 40 1 0 -5.993345 -1.417632 0.971681 41 1 0 -5.213279 -0.341960 -3.116037 42 1 0 -3.514937 2.294113 2.278049 43 1 0 3.077213 -1.367812 3.210359 44 1 0 -2.648512 4.514073 -1.136233 45 1 0 5.108005 -0.972517 2.277380 46 1 0 3.076944 -0.079019 -1.400290 47 1 0 7.237929 -0.251448 1.289561 48 1 0 5.229516 0.643774 -2.408127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623871 4.273436 6.295121 0.000000 5 N 5.083532 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126955 4.786330 7 N 5.943736 4.734910 6.555644 2.780957 1.350842 8 N 7.164156 4.954518 6.384331 4.786939 2.190603 9 N 9.356669 12.831978 15.783014 9.531729 11.033018 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680467 2.958962 6.389108 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915307 4.121491 6.391104 2.807660 5.025572 15 C 1.752095 4.146316 7.832277 3.027808 4.299474 16 C 5.225330 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249371 9.971246 4.400669 5.636392 19 C 6.528652 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965246 3.795991 6.095388 4.204367 1.343442 22 C 1.713746 5.999309 10.143448 5.147146 5.862904 23 C 7.489791 3.592197 1.339141 4.993807 5.003027 24 C 3.981608 7.624606 11.129420 5.190158 6.579007 25 C 7.083939 5.361425 6.620436 4.022213 2.088780 26 C 4.709848 8.715525 12.433826 6.560318 7.713674 27 C 4.973598 8.046743 11.068392 4.897751 6.640169 28 C 6.084225 9.988000 13.536793 7.477761 8.723344 29 C 6.292201 9.408166 12.289122 6.065200 7.786642 30 C 6.770533 10.305646 13.477213 7.270507 8.761486 31 C 8.196129 11.695016 14.736590 8.493714 9.994612 32 H 2.772039 2.352296 6.060890 3.302977 4.110726 33 H 3.292273 3.891148 7.444420 2.589354 2.073134 34 H 3.408386 2.301766 6.355289 3.353323 2.059409 35 H 4.377549 4.973270 6.953530 2.516182 5.183565 36 H 4.786383 3.942319 5.459470 3.088770 5.175385 37 H 3.819863 4.631929 7.073286 3.839014 5.939217 38 H 5.213673 4.605513 6.405971 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319490 3.869519 40 H 6.929779 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868734 3.415427 6.113237 4.877754 2.132966 43 H 2.449010 6.808228 11.101780 6.192166 6.687865 44 H 8.019494 6.365049 7.119603 4.617956 3.129902 45 H 4.442810 8.692034 12.671436 7.061758 7.970910 46 H 4.898034 7.424193 10.143892 3.962512 5.976709 47 H 6.786612 10.847468 14.530950 8.518963 9.634320 48 H 7.114955 9.884697 12.409020 6.215308 8.084482 6 7 8 9 10 6 N 0.000000 7 N 5.070908 0.000000 8 N 6.939616 2.255696 0.000000 9 N 7.609534 10.634260 12.619154 0.000000 10 C 3.223551 2.977720 4.496187 10.363226 0.000000 11 C 2.493973 4.455580 5.939487 10.043630 1.562500 12 C 3.558389 2.426513 3.608686 10.387110 1.547112 13 C 4.667686 3.429264 4.403600 11.811609 1.535048 14 C 3.024191 5.381473 7.022433 10.093707 2.551651 15 C 1.297229 4.886512 6.488279 8.869278 2.556516 16 C 5.517532 4.309030 4.669800 12.910736 2.578575 17 C 5.497028 3.725157 4.736830 12.209907 2.547212 18 C 1.376750 5.972375 7.734904 6.866381 4.435157 19 C 6.848783 5.234993 5.222381 14.210225 3.868332 20 C 6.832542 4.752537 5.280439 13.565735 3.843193 21 C 6.033063 2.198800 1.322379 12.217599 3.600857 22 C 2.313936 6.467524 7.934237 7.778902 4.814400 23 C 7.394418 5.396468 5.486749 14.486445 4.333887 24 C 2.451910 6.674428 8.569333 5.396371 5.539184 25 C 6.379872 1.324081 1.352869 11.665260 4.125836 26 C 3.741735 7.859434 9.644501 4.833329 6.831507 27 C 2.825745 6.459714 8.534844 4.836369 5.589065 28 C 4.875513 8.708216 10.559757 3.510786 7.926303 29 C 4.210825 7.464006 9.553130 3.513664 6.879906 30 C 5.069505 8.536798 10.523258 2.592375 7.953559 31 C 6.464841 9.663503 11.654150 1.162900 9.269888 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931743 2.727349 4.165240 9.403440 2.158223 34 H 4.035030 3.302301 3.920739 11.067074 2.193609 35 H 2.790004 5.280797 7.162725 9.304266 2.824952 36 H 4.061025 5.508386 6.979656 11.054959 2.766180 37 H 3.260364 6.386677 7.983230 10.143528 3.501704 38 H 3.771067 1.927694 4.060082 9.676661 1.934087 39 H 5.267570 3.577580 4.978970 11.507545 2.704053 40 H 7.580475 6.066834 5.770923 15.048757 4.731674 41 H 7.575997 5.333839 5.874451 13.979523 4.713006 42 H 6.384543 3.228064 2.150396 12.828794 4.008290 43 H 3.357448 7.326755 8.676283 7.751876 5.834319 44 H 7.085312 2.103133 2.148642 11.821506 4.961084 45 H 4.105510 8.282506 9.911866 5.634794 7.129403 46 H 2.441782 5.708296 7.866318 5.657899 4.799462 47 H 5.843155 9.662285 11.438447 3.490120 8.908817 48 H 4.840439 7.591866 9.740673 3.495448 7.202468 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574178 6.191600 4.755696 2.439139 23 C 5.071456 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543377 7.039905 5.328387 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169195 6.689514 8.337945 6.600719 4.730886 27 C 5.212647 5.777991 7.045882 5.373692 4.116127 28 C 7.358904 7.810964 9.438494 7.674808 5.977202 29 C 6.574463 7.043230 8.314343 6.644267 5.501768 30 C 7.539533 7.971576 9.434573 7.699983 6.305959 31 C 8.913910 9.291641 10.732738 9.006055 7.716909 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621765 5.719646 3.427543 5.384584 7.025902 42 H 5.094099 2.876376 3.923199 6.399904 5.613216 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035332 7.285575 6.982859 45 H 6.358061 6.877012 8.610097 6.906342 4.863032 46 H 4.554666 5.167843 6.194170 4.613984 3.703123 47 H 8.300482 8.719282 10.425322 8.649504 6.876043 48 H 7.036411 7.468427 8.560275 6.974937 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749316 4.310694 6.805446 4.513108 4.996266 22 C 6.654344 7.295805 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797607 1.470274 9.262300 9.166514 25 C 4.891066 4.357388 7.234409 5.566049 5.089739 26 C 9.125711 9.157975 2.511752 10.491469 10.523046 27 C 8.103121 7.571867 2.480184 9.406868 8.945051 28 C 10.318576 10.149671 3.780783 11.677297 11.528207 29 C 9.422743 8.738923 3.760231 10.709528 10.101958 30 C 10.458642 9.968726 4.274034 11.783287 11.343955 31 C 11.803158 11.185470 5.703488 13.113490 12.551173 32 H 2.739083 3.840409 4.309393 3.964938 4.806070 33 H 4.138074 4.493651 3.601887 5.471381 5.750681 34 H 2.892993 4.130120 4.760259 4.172763 5.125796 35 H 4.573130 3.844170 4.086318 5.594149 4.999559 36 H 3.385464 2.992913 5.344236 4.165922 3.840261 37 H 4.555325 4.623509 4.298514 5.515393 5.570461 38 H 4.028242 2.921367 4.919089 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841985 2.166063 8.924247 3.399966 1.084112 42 H 3.673526 4.796425 7.078579 4.364078 5.360501 43 H 7.572299 8.335508 2.219037 8.912430 9.585645 44 H 5.780116 4.911281 7.940749 6.351337 5.550897 45 H 9.253186 9.552981 2.745353 10.620590 10.891498 46 H 7.335046 6.607433 2.664309 8.594658 7.969990 47 H 11.252825 11.181903 4.657736 12.619990 12.558918 48 H 9.759422 8.818158 4.628111 10.992008 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063312 8.846823 0.000000 24 C 7.786019 2.540563 9.801304 0.000000 25 C 2.087618 7.659420 5.630177 7.912489 0.000000 26 C 8.847617 3.033576 11.104909 1.402817 9.047173 27 C 7.918459 3.774906 9.755225 1.402566 7.686499 28 C 9.873884 4.416549 12.207277 2.425100 9.858118 29 C 9.047769 4.958019 10.988544 2.425083 8.621188 30 C 9.970247 5.223012 12.161126 2.804000 9.669424 31 C 11.190926 6.628981 13.430967 4.233473 10.738283 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207410 3.818870 6.134439 4.615529 3.868703 34 H 2.649754 4.587631 5.116980 6.016641 4.136121 35 H 6.394346 4.860309 5.746445 4.886340 6.514142 36 H 6.149229 5.780916 4.332972 6.391114 6.576132 37 H 7.005727 4.634505 5.942484 5.357873 7.589636 38 H 3.681413 5.662937 5.141184 5.599651 3.149106 39 H 4.699352 7.278290 3.375277 7.419474 4.306504 40 H 5.019330 8.504635 2.161953 9.976477 6.308734 41 H 5.786034 9.433601 2.144037 9.841824 5.563821 42 H 1.081225 6.933370 5.151050 8.175998 3.147224 43 H 7.604790 1.080540 9.817461 2.949981 8.465622 44 H 3.132855 8.480298 6.223481 8.477136 1.081300 45 H 9.022530 2.738775 11.351465 2.164044 9.449614 46 H 7.295163 4.034305 8.845752 2.145321 6.955657 47 H 10.738632 5.079315 13.199935 3.408909 10.783010 48 H 9.357011 5.899338 11.139333 3.408915 8.699874 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135812 8.077100 7.514724 8.391472 33 H 5.711237 4.899750 6.804189 6.136607 6.993266 34 H 7.054649 6.459498 8.268205 7.765157 8.588254 35 H 6.218226 4.678490 7.157653 5.863357 7.011506 36 H 7.681731 6.358335 8.739058 7.596712 8.708123 37 H 6.509753 5.556593 7.608119 6.806772 7.743836 38 H 6.931561 5.233690 7.778658 6.306033 7.511939 39 H 8.809200 7.014401 9.693006 8.088990 9.378341 40 H 11.146726 10.229911 12.381618 11.560007 12.577644 41 H 11.223116 9.490942 12.155840 10.570244 11.864577 42 H 9.169149 8.471509 10.276747 9.657558 10.504963 43 H 2.928295 4.320992 4.264206 5.322744 5.305433 44 H 9.610193 8.100005 10.308269 8.911091 9.992330 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308636 3.266092 0.000000 34 H 9.947896 2.613179 1.780647 0.000000 35 H 8.253533 3.059570 4.236408 4.734749 0.000000 36 H 9.986892 2.501908 4.709841 4.536120 1.776806 37 H 9.053690 2.480242 4.848699 4.879250 1.774771 38 H 8.676359 4.034271 2.581471 3.457317 3.469740 39 H 10.526383 4.294650 4.527794 4.586462 3.524157 40 H 13.934621 4.494937 6.149071 4.652555 6.469011 41 H 13.009057 5.783253 6.605272 6.127335 5.557048 42 H 11.772436 4.907613 3.594990 2.551402 6.828956 43 H 6.640987 5.149686 4.662028 5.370420 5.916746 44 H 10.962725 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844988 5.921234 7.079228 6.683522 46 H 4.601503 5.562982 4.407034 5.949227 3.821444 47 H 2.673087 8.957345 7.696094 9.110806 8.177091 48 H 2.675443 8.042476 6.624631 8.287349 6.081236 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128245 4.679205 2.436521 0.000000 40 H 4.977236 6.168503 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793162 2.503316 4.298256 42 H 6.415363 7.181845 4.510656 5.360606 4.650393 43 H 6.817139 5.595817 6.657952 8.339776 9.342868 44 H 7.260025 8.336292 3.674931 4.696779 7.128557 45 H 7.993392 6.720364 7.462419 9.316085 11.186730 46 H 5.525608 4.944556 4.318955 5.993795 9.470389 47 H 9.725530 8.521651 8.810702 10.751655 13.286371 48 H 7.841955 7.221261 6.389094 8.062064 11.900634 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478927 7.598377 0.000000 44 H 5.837697 4.163681 9.288345 0.000000 45 H 11.662565 9.220954 2.269542 10.095492 0.000000 46 H 8.469990 7.912953 4.787386 7.344866 4.295206 47 H 13.207955 11.094193 4.716704 11.239946 2.456075 48 H 10.513076 10.057301 6.343994 8.869061 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379978391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1996. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3493. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000095 -0.000000766 -0.000000578 2 9 0.000000147 -0.000000823 -0.000000256 3 9 -0.000000021 0.000000153 -0.000000175 4 8 0.000000002 0.000000437 0.000000137 5 7 -0.000000254 -0.000000295 0.000000784 6 7 0.000000064 0.000000126 -0.000000349 7 7 -0.000000003 0.000000150 0.000001143 8 7 -0.000000055 -0.000000382 0.000001663 9 7 -0.000000126 0.000001036 0.000000166 10 6 -0.000000004 -0.000000035 0.000000003 11 6 0.000000071 -0.000000122 -0.000000551 12 6 -0.000000006 -0.000000469 0.000000347 13 6 -0.000000037 0.000000002 -0.000000042 14 6 0.000000072 0.000000306 -0.000000892 15 6 0.000000181 -0.000000431 -0.000000500 16 6 0.000000075 -0.000000381 -0.000000180 17 6 -0.000000035 0.000000472 0.000000039 18 6 0.000000017 -0.000000283 -0.000000441 19 6 0.000000017 -0.000000344 -0.000000247 20 6 -0.000000066 0.000000526 -0.000000001 21 6 -0.000000098 -0.000000766 0.000001159 22 6 0.000000151 -0.000000851 -0.000000537 23 6 0.000000067 0.000000134 -0.000000112 24 6 0.000000052 0.000000021 -0.000000301 25 6 -0.000000289 -0.000000188 0.000001325 26 6 0.000000084 -0.000000201 -0.000000353 27 6 -0.000000018 0.000000506 -0.000000115 28 6 0.000000007 0.000000068 -0.000000278 29 6 -0.000000005 0.000000768 0.000000031 30 6 -0.000000035 0.000000549 -0.000000063 31 6 -0.000000125 0.000000794 0.000000084 32 1 0.000000100 -0.000000462 -0.000000645 33 1 -0.000000023 -0.000000437 0.000000433 34 1 0.000000011 -0.000000829 0.000000265 35 1 0.000000050 0.000000614 -0.000000733 36 1 0.000000093 0.000000412 -0.000000904 37 1 0.000000153 0.000000210 -0.000001238 38 1 -0.000000065 0.000000441 0.000000518 39 1 -0.000000097 0.000000767 0.000000141 40 1 0.000000101 -0.000000664 -0.000000305 41 1 -0.000000071 0.000000883 0.000000061 42 1 -0.000000073 -0.000001003 0.000000976 43 1 0.000000156 -0.000001038 -0.000000562 44 1 -0.000000267 0.000000302 0.000001761 45 1 0.000000113 -0.000000605 -0.000000471 46 1 -0.000000034 0.000000677 -0.000000079 47 1 0.000000043 -0.000000128 -0.000000263 48 1 -0.000000116 0.000001149 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001761 RMS 0.000000495 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 0.000000034 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 5.00D-12 DEPred=-8.45D-12 R=-5.92D-01 Trust test=-5.92D-01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.04479591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 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2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 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0.00000 0.00000 0.00000 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00305 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.540564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735712 2.573462 2 9 0 -3.567712 -1.080799 1.756223 3 9 0 -7.015167 -1.102655 -1.407328 4 8 0 -0.869541 0.254834 -1.276632 5 7 0 -2.101412 2.039942 0.701052 6 7 0 1.542116 -1.029968 0.243578 7 7 0 -1.792106 2.733223 -0.416296 8 7 0 -3.458182 3.759795 0.705534 9 7 0 8.625535 0.996976 -1.659491 10 6 0 -1.554068 -0.222829 -0.148143 11 6 0 -0.890935 -1.577609 0.259576 12 6 0 -1.412763 0.801642 1.002528 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803686 -2.531196 -0.935094 15 6 0 0.471256 -1.400489 0.875064 16 6 0 -3.968249 -0.876543 0.479097 17 6 0 -3.517116 -0.278015 -1.770391 18 6 0 2.642940 -0.980768 1.068929 19 6 0 -5.306171 -1.098200 0.197462 20 6 0 -4.851313 -0.488163 -2.104646 21 6 0 -3.097131 2.664162 1.351998 22 6 0 2.394492 -1.330955 2.373640 23 6 0 -5.726276 -0.895030 -1.109081 24 6 0 3.935802 -0.567073 0.504066 25 6 0 -2.635848 3.752548 -0.368696 26 6 0 5.120707 -0.612718 1.253606 27 6 0 3.993193 -0.111761 -0.821298 28 6 0 6.326435 -0.211335 0.702657 29 6 0 5.194617 0.291298 -1.382628 30 6 0 6.371499 0.245305 -0.622803 31 6 0 7.614125 0.659714 -1.195120 32 1 0 -1.539169 -2.019390 1.023186 33 1 0 -0.350883 1.020550 1.141927 34 1 0 -1.825745 0.413261 1.933563 35 1 0 -0.142109 -2.116930 -1.697049 36 1 0 -1.792073 -2.691358 -1.373487 37 1 0 -0.407293 -3.498349 -0.614842 38 1 0 -1.043315 1.214369 -1.337380 39 1 0 -2.808362 0.031739 -2.530127 40 1 0 -5.993342 -1.417631 0.971688 41 1 0 -5.213284 -0.341967 -3.116033 42 1 0 -3.514930 2.294123 2.278044 43 1 0 3.077212 -1.367809 3.210361 44 1 0 -2.648509 4.514068 -1.136249 45 1 0 5.108011 -0.972564 2.277365 46 1 0 3.076936 -0.078974 -1.400274 47 1 0 7.237936 -0.251490 1.289550 48 1 0 5.229507 0.643823 -2.408108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623872 4.273435 6.295123 0.000000 5 N 5.083531 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329261 8.715381 3.126954 4.786326 7 N 5.943735 4.734911 6.555644 2.780956 1.350842 8 N 7.164153 4.954523 6.384335 4.786940 2.190602 9 N 9.356668 12.831973 15.783016 9.531728 11.033011 10 C 3.868397 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680466 2.958960 6.389106 2.405964 1.448624 13 C 5.015974 2.373148 4.138111 2.419065 2.917140 14 C 3.915307 4.121490 6.391106 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027809 4.299472 16 C 5.225327 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249366 9.971245 4.400669 5.636391 19 C 6.528648 2.335011 2.344363 4.866963 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671746 21 C 5.965244 3.795995 6.095391 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147147 5.862904 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624601 11.129420 5.190158 6.579004 25 C 7.083938 5.361427 6.620437 4.022213 2.088780 26 C 4.709848 8.715523 12.433827 6.560322 7.713684 27 C 4.973597 8.046734 11.068391 4.897745 6.640149 28 C 6.084225 9.987998 13.536795 7.477765 8.723351 29 C 6.292200 9.408158 12.289123 6.065194 7.786624 30 C 6.770532 10.305641 13.477214 7.270506 8.761481 31 C 8.196128 11.695011 14.736592 8.493713 9.994606 32 H 2.772038 2.352293 6.060887 3.302977 4.110726 33 H 3.292272 3.891146 7.444420 2.589355 2.073134 34 H 3.408385 2.301764 6.355286 3.353323 2.059409 35 H 4.377549 4.973269 6.953533 2.516181 5.183564 36 H 4.786383 3.942319 5.459472 3.088769 5.175385 37 H 3.819863 4.631927 7.073286 3.839013 5.939216 38 H 5.213673 4.605513 6.405974 0.977035 2.440562 39 H 6.462998 4.493011 4.499415 2.319492 3.869518 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470592 42 H 5.868732 3.415433 6.113241 4.877756 2.132966 43 H 2.449010 6.808223 11.101777 6.192167 6.687865 44 H 8.019493 6.365050 7.119604 4.617955 3.129902 45 H 4.442810 8.692035 12.671437 7.061765 7.970930 46 H 4.898034 7.424182 10.143891 3.962499 5.976676 47 H 6.786612 10.847468 14.530952 8.518969 9.634334 48 H 7.114954 9.884687 12.409020 6.215299 8.084454 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939611 2.255696 0.000000 9 N 7.609533 10.634252 12.619141 0.000000 10 C 3.223549 2.977719 4.496188 10.363224 0.000000 11 C 2.493973 4.455578 5.939487 10.043630 1.562500 12 C 3.558386 2.426513 3.608685 10.387104 1.547111 13 C 4.667685 3.429263 4.403602 11.811608 1.535048 14 C 3.024193 5.381471 7.022434 10.093709 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517530 4.309030 4.669804 12.910734 2.578574 17 C 5.497029 3.725156 4.736832 12.209909 2.547213 18 C 1.376749 5.972374 7.734900 6.866381 4.435156 19 C 6.848782 5.234993 5.222385 14.210224 3.868332 20 C 6.832543 4.752537 5.280442 13.565738 3.843193 21 C 6.033058 2.198800 1.322379 12.217588 3.600859 22 C 2.313937 6.467525 7.934236 7.778901 4.814401 23 C 7.394417 5.396467 5.486753 14.486446 4.333887 24 C 2.451910 6.674425 8.569328 5.396371 5.539184 25 C 6.379868 1.324081 1.352869 11.665251 4.125835 26 C 3.741734 7.859445 9.644511 4.833329 6.831510 27 C 2.825746 6.459694 8.534820 4.836368 5.589059 28 C 4.875512 8.708224 10.559763 3.510786 7.926305 29 C 4.210825 7.463986 9.553105 3.513664 6.879900 30 C 5.069505 8.536793 10.523249 2.592375 7.953557 31 C 6.464841 9.663497 11.654139 1.162900 9.269886 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931739 2.727349 4.165239 9.403434 2.158223 34 H 4.035027 3.302301 3.920739 11.067069 2.193609 35 H 2.790005 5.280795 7.162725 9.304268 2.824952 36 H 4.061026 5.508384 6.979658 11.054961 2.766180 37 H 3.260366 6.386675 7.983231 10.143531 3.501704 38 H 3.771064 1.927692 4.060082 9.676657 1.934087 39 H 5.267572 3.577579 4.978972 11.507549 2.704054 40 H 7.580472 6.066834 5.770928 15.048754 4.731673 41 H 7.575998 5.333838 5.874453 13.979528 4.713006 42 H 6.384539 3.228064 2.150396 12.828782 4.008293 43 H 3.357448 7.326756 8.676281 7.751874 5.834319 44 H 7.085308 2.103133 2.148642 11.821497 4.961084 45 H 4.105508 8.282528 9.911889 5.634794 7.129410 46 H 2.441784 5.708260 7.866279 5.657898 4.799450 47 H 5.843154 9.662301 11.438462 3.490120 8.908822 48 H 4.840441 7.591835 9.740636 3.495447 7.202459 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441621 4.406377 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574178 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543375 7.039904 5.328387 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169194 6.689521 8.337947 6.600712 4.730885 27 C 5.212648 5.777977 7.045878 5.373701 4.116128 28 C 7.358903 7.810968 9.438496 7.674803 5.977201 29 C 6.574465 7.043216 8.314339 6.644276 5.501768 30 C 7.539533 7.971572 9.434572 7.699985 6.305959 31 C 8.913910 9.291636 10.732737 9.006057 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154344 5.089973 3.427464 5.639892 6.465343 41 H 5.621765 5.719646 3.427543 5.384586 7.025903 42 H 5.094101 2.876376 3.923202 6.399906 5.613215 43 H 4.949479 5.453523 7.193321 5.796519 3.499383 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358058 6.877028 8.610102 6.906329 4.863030 46 H 4.554669 5.167818 6.194163 4.614002 3.703125 47 H 8.300480 8.719292 10.425325 8.649496 6.876042 48 H 7.036413 7.468407 8.560270 6.974951 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749319 4.310696 6.805443 4.513112 4.996268 22 C 6.654341 7.295806 1.373546 8.005631 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797608 1.470274 9.262298 9.166515 25 C 4.891067 4.357387 7.234407 5.566050 5.089739 26 C 9.125711 9.157979 2.511752 10.491469 10.523049 27 C 8.103116 7.571866 2.480184 9.406864 8.945052 28 C 10.318575 10.149675 3.780782 11.677297 11.528210 29 C 9.422738 8.738922 3.760231 10.709525 10.101959 30 C 10.458639 9.968728 4.274034 11.783286 11.343957 31 C 11.803155 11.185472 5.703488 13.113488 12.551175 32 H 2.739081 3.840408 4.309393 3.964936 4.806068 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892990 4.130118 4.760258 4.172760 5.125794 35 H 4.573130 3.844172 4.086318 5.594150 4.999562 36 H 3.385464 2.992914 5.344236 4.165924 3.840263 37 H 4.555324 4.623510 4.298514 5.515393 5.570462 38 H 4.028243 2.921369 4.919088 5.086812 4.241245 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673531 4.796428 7.078575 4.364082 5.360504 43 H 7.572296 8.335508 2.219036 8.912427 9.585645 44 H 5.780116 4.911280 7.940747 6.351338 5.550897 45 H 9.253188 9.552986 2.745352 10.620591 10.891501 46 H 7.335039 6.607430 2.664310 8.594653 7.969989 47 H 11.252826 11.181908 4.657736 12.619991 12.558922 48 H 9.759416 8.818156 4.628111 10.992004 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063315 8.846821 0.000000 24 C 7.786014 2.540563 9.801303 0.000000 25 C 2.087619 7.659420 5.630177 7.912486 0.000000 26 C 8.847626 3.033577 11.104910 1.402816 9.047185 27 C 7.918437 3.774905 9.755224 1.402566 7.686476 28 C 9.873890 4.416549 12.207279 2.425100 9.858127 29 C 9.047747 4.958018 10.988544 2.425083 8.621165 30 C 9.970239 5.223012 12.161126 2.803999 9.669418 31 C 11.190916 6.628980 13.430968 4.233473 10.738274 32 H 4.946819 4.215609 4.831420 5.688060 6.037824 33 H 3.207408 3.818870 6.134438 4.615526 3.868703 34 H 2.649753 4.587631 5.116977 6.016639 4.136121 35 H 6.394347 4.860309 5.746448 4.886340 6.514140 36 H 6.149231 5.780915 4.332974 6.391115 6.576131 37 H 7.005728 4.634504 5.942484 5.357874 7.589635 38 H 3.681413 5.662937 5.141187 5.599649 3.149105 39 H 4.699354 7.278293 3.375277 7.419478 4.306502 40 H 5.019334 8.504631 2.161953 9.976474 6.308736 41 H 5.786036 9.433602 2.144037 9.841827 5.563820 42 H 1.081225 6.933368 5.151054 8.175992 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465622 44 H 3.132856 8.480299 6.223481 8.477133 1.081300 45 H 9.022551 2.738777 11.351467 2.164044 9.449639 46 H 7.295128 4.034304 8.845749 2.145321 6.955618 47 H 10.738646 5.079315 13.199937 3.408909 10.783028 48 H 9.356979 5.899336 11.139332 3.408914 8.699838 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711246 4.899732 6.804194 6.136591 6.993261 34 H 7.054656 6.459485 8.268209 7.765145 8.588250 35 H 6.218219 4.678500 7.157649 5.863366 7.011508 36 H 7.681725 6.358344 8.739053 7.596720 8.708124 37 H 6.509743 5.556607 7.608111 6.806785 7.743839 38 H 6.931568 5.233677 7.778663 6.306021 7.511936 39 H 8.809205 7.014402 9.693012 8.088992 9.378344 40 H 11.146724 10.229906 12.381617 11.560003 12.577642 41 H 11.223120 9.490944 12.155844 10.570247 11.864581 42 H 9.169156 8.471488 10.276751 9.657537 10.504954 43 H 2.928297 4.320989 4.264207 5.322742 5.305432 44 H 9.610206 8.099981 10.308279 8.911067 9.992323 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308630 3.266092 0.000000 34 H 9.947891 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236407 4.734748 0.000000 36 H 9.986894 2.501908 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848698 4.879249 1.774771 38 H 8.676355 4.034271 2.581471 3.457317 3.469739 39 H 10.526386 4.294650 4.527796 4.586461 3.524160 40 H 13.934618 4.494933 6.149070 4.652552 6.469011 41 H 13.009061 5.783252 6.605272 6.127333 5.557051 42 H 11.772426 4.907616 3.594989 2.551402 6.828958 43 H 6.640985 5.149686 4.662028 5.370420 5.916745 44 H 10.962717 6.969926 4.761706 5.188189 7.111024 45 H 4.582913 6.844984 5.921253 7.079243 6.683509 46 H 4.601503 5.562985 4.407003 5.949205 3.821465 47 H 2.673087 8.957342 7.696105 9.110815 8.177083 48 H 2.675442 8.042479 6.624608 8.287331 6.081251 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128246 4.679206 2.436524 0.000000 40 H 4.977238 6.168502 6.063166 4.950504 0.000000 41 H 4.501199 6.270267 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510658 5.360608 4.650398 43 H 6.817139 5.595816 6.657952 8.339779 9.342863 44 H 7.260023 8.336291 3.674930 4.696777 7.128559 45 H 7.993380 6.720344 7.462431 9.316091 11.186729 46 H 5.525624 4.944581 4.318931 5.993793 9.470383 47 H 9.725522 8.521639 8.810710 10.751662 13.286370 48 H 7.841968 7.221281 6.389075 8.062064 11.900629 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478928 7.598374 0.000000 44 H 5.837696 4.163681 9.288346 0.000000 45 H 11.662569 9.220973 2.269547 10.095519 0.000000 46 H 8.469991 7.912920 4.787384 7.344826 4.295206 47 H 13.207960 11.094205 4.716705 11.239966 2.456075 48 H 10.513078 10.057270 6.343991 8.869023 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382785543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 821 241. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 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 0.000000227 -0.000001040 -0.000000723 2 9 0.000000059 -0.000000835 -0.000000255 3 9 0.000000019 0.000000168 -0.000000166 4 8 -0.000000108 0.000000383 0.000000154 5 7 -0.000000048 -0.000000474 0.000001064 6 7 0.000000001 -0.000000166 -0.000000475 7 7 -0.000000189 -0.000000053 0.000000900 8 7 -0.000000223 -0.000000635 0.000001390 9 7 -0.000000085 0.000001040 0.000000150 10 6 -0.000000010 -0.000000052 0.000000007 11 6 0.000000092 -0.000000160 -0.000000486 12 6 -0.000000011 -0.000000457 0.000000364 13 6 0.000000012 0.000000037 -0.000000062 14 6 0.000000117 0.000000289 -0.000000859 15 6 -0.000000012 -0.000000188 -0.000000438 16 6 0.000000030 -0.000000371 -0.000000217 17 6 -0.000000005 0.000000470 0.000000091 18 6 0.000000112 -0.000000249 -0.000000335 19 6 0.000000124 -0.000000340 -0.000000158 20 6 -0.000000033 0.000000529 -0.000000022 21 6 -0.000000115 -0.000000437 0.000001021 22 6 0.000000102 -0.000000694 -0.000000437 23 6 -0.000000039 0.000000100 -0.000000135 24 6 0.000000072 0.000000002 -0.000000268 25 6 -0.000000232 0.000000289 0.000001758 26 6 0.000000120 -0.000000205 -0.000000308 27 6 -0.000000019 0.000000510 -0.000000179 28 6 0.000000041 0.000000076 -0.000000258 29 6 0.000000012 0.000000767 -0.000000001 30 6 0.000000006 0.000000552 -0.000000063 31 6 -0.000000157 0.000000798 0.000000095 32 1 0.000000163 -0.000000453 -0.000000689 33 1 -0.000000005 -0.000000428 0.000000419 34 1 0.000000047 -0.000000785 0.000000211 35 1 0.000000052 0.000000612 -0.000000742 36 1 0.000000095 0.000000414 -0.000000902 37 1 0.000000150 0.000000200 -0.000001245 38 1 -0.000000131 0.000000463 0.000000511 39 1 -0.000000059 0.000000806 0.000000110 40 1 0.000000087 -0.000000662 -0.000000330 41 1 -0.000000087 0.000000883 0.000000048 42 1 -0.000000017 -0.000001028 0.000000944 43 1 0.000000164 -0.000001023 -0.000000557 44 1 -0.000000243 0.000000244 0.000001778 45 1 0.000000092 -0.000000573 -0.000000465 46 1 -0.000000073 0.000000649 -0.000000090 47 1 0.000000019 -0.000000104 -0.000000273 48 1 -0.000000112 0.000001130 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000496 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 0.000000039 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -9.09D-13 DEPred=-4.54D-12 R= 2.00D-01 Trust test= 2.00D-01 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.52403735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 0.00000 0.00000 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0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.171907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735716 2.573460 2 9 0 -3.567716 -1.080803 1.756220 3 9 0 -7.015165 -1.102651 -1.407336 4 8 0 -0.869542 0.254840 -1.276628 5 7 0 -2.101414 2.039941 0.701061 6 7 0 1.542117 -1.029969 0.243576 7 7 0 -1.792109 2.733226 -0.416284 8 7 0 -3.458190 3.759790 0.705546 9 7 0 8.625538 0.996966 -1.659497 10 6 0 -1.554068 -0.222827 -0.148141 11 6 0 -0.890934 -1.577608 0.259574 12 6 0 -1.412764 0.801641 1.002534 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803685 -2.531192 -0.935099 15 6 0 0.471257 -1.400489 0.875062 16 6 0 -3.968251 -0.876544 0.479094 17 6 0 -3.517114 -0.278009 -1.770391 18 6 0 2.642941 -0.980768 1.068927 19 6 0 -5.306171 -1.098200 0.197456 20 6 0 -4.851310 -0.488156 -2.104649 21 6 0 -3.097136 2.664156 1.352007 22 6 0 2.394493 -1.330955 2.373638 23 6 0 -5.726274 -0.895026 -1.109087 24 6 0 3.935804 -0.567074 0.504064 25 6 0 -2.635852 3.752551 -0.368680 26 6 0 5.120703 -0.612687 1.253615 27 6 0 3.993200 -0.111794 -0.821311 28 6 0 6.326431 -0.211307 0.702664 29 6 0 5.194624 0.291263 -1.382641 30 6 0 6.371501 0.245299 -0.622807 31 6 0 7.614127 0.659706 -1.195126 32 1 0 -1.539168 -2.019392 1.023183 33 1 0 -0.350884 1.020549 1.141933 34 1 0 -1.825745 0.413257 1.933568 35 1 0 -0.142109 -2.116923 -1.697052 36 1 0 -1.792072 -2.691354 -1.373492 37 1 0 -0.407292 -3.498346 -0.614850 38 1 0 -1.043317 1.214375 -1.337373 39 1 0 -2.808358 0.031748 -2.530125 40 1 0 -5.993344 -1.417633 0.971680 41 1 0 -5.213279 -0.341958 -3.116037 42 1 0 -3.514937 2.294111 2.278051 43 1 0 3.077213 -1.367812 3.210359 44 1 0 -2.648514 4.514073 -1.136230 45 1 0 5.108003 -0.972505 2.277383 46 1 0 3.076947 -0.079029 -1.400294 47 1 0 7.237928 -0.251437 1.289565 48 1 0 5.229518 0.643762 -2.408131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623871 4.273436 6.295121 0.000000 5 N 5.083531 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126955 4.786331 7 N 5.943735 4.734910 6.555643 2.780957 1.350842 8 N 7.164154 4.954518 6.384330 4.786940 2.190603 9 N 9.356668 12.831978 15.783015 9.531730 11.033020 10 C 3.868396 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680466 2.958961 6.389107 2.405963 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915307 4.121491 6.391105 2.807660 5.025572 15 C 1.752094 4.146316 7.832277 3.027809 4.299474 16 C 5.225330 1.353957 3.590743 3.736922 3.469903 17 C 6.255216 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249371 9.971246 4.400669 5.636392 19 C 6.528652 2.335011 2.344363 4.866962 4.513537 20 C 7.397161 4.111588 2.355019 4.134265 4.671746 21 C 5.965244 3.795991 6.095388 4.204367 1.343442 22 C 1.713746 5.999309 10.143448 5.147145 5.862903 23 C 7.489791 3.592197 1.339141 4.993807 5.003027 24 C 3.981609 7.624606 11.129421 5.190159 6.579007 25 C 7.083938 5.361425 6.620436 4.022214 2.088780 26 C 4.709849 8.715524 12.433826 6.560318 7.713672 27 C 4.973598 8.046744 11.068393 4.897753 6.640173 28 C 6.084225 9.988000 13.536793 7.477761 8.723342 29 C 6.292201 9.408167 12.289123 6.065202 7.786647 30 C 6.770533 10.305647 13.477214 7.270507 8.761488 31 C 8.196129 11.695016 14.736591 8.493715 9.994614 32 H 2.772039 2.352296 6.060890 3.302977 4.110726 33 H 3.292272 3.891148 7.444420 2.589354 2.073134 34 H 3.408384 2.301766 6.355289 3.353323 2.059409 35 H 4.377549 4.973271 6.953531 2.516182 5.183565 36 H 4.786383 3.942320 5.459471 3.088770 5.175385 37 H 3.819864 4.631929 7.073286 3.839014 5.939217 38 H 5.213673 4.605513 6.405971 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319490 3.869519 40 H 6.929778 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470592 42 H 5.868733 3.415426 6.113237 4.877754 2.132966 43 H 2.449010 6.808228 11.101779 6.192166 6.687864 44 H 8.019493 6.365048 7.119602 4.617957 3.129902 45 H 4.442810 8.692032 12.671436 7.061757 7.970905 46 H 4.898034 7.424195 10.143893 3.962516 5.976717 47 H 6.786612 10.847467 14.530949 8.518962 9.634317 48 H 7.114955 9.884699 12.409022 6.215311 8.084489 6 7 8 9 10 6 N 0.000000 7 N 5.070909 0.000000 8 N 6.939617 2.255696 0.000000 9 N 7.609533 10.634262 12.619156 0.000000 10 C 3.223551 2.977720 4.496187 10.363227 0.000000 11 C 2.493973 4.455580 5.939487 10.043630 1.562500 12 C 3.558390 2.426513 3.608686 10.387111 1.547112 13 C 4.667686 3.429263 4.403599 11.811609 1.535048 14 C 3.024191 5.381473 7.022433 10.093706 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517532 4.309029 4.669799 12.910736 2.578575 17 C 5.497028 3.725156 4.736830 12.209907 2.547212 18 C 1.376750 5.972376 7.734904 6.866381 4.435157 19 C 6.848784 5.234992 5.222380 14.210226 3.868332 20 C 6.832542 4.752536 5.280438 13.565736 3.843193 21 C 6.033063 2.198800 1.322379 12.217601 3.600858 22 C 2.313937 6.467524 7.934236 7.778902 4.814400 23 C 7.394418 5.396467 5.486749 14.486445 4.333887 24 C 2.451910 6.674429 8.569334 5.396371 5.539185 25 C 6.379873 1.324081 1.352869 11.665263 4.125836 26 C 3.741735 7.859432 9.644498 4.833329 6.831507 27 C 2.825745 6.459720 8.534850 4.836368 5.589067 28 C 4.875513 8.708215 10.559755 3.510786 7.926302 29 C 4.210824 7.464011 9.553136 3.513664 6.879907 30 C 5.069505 8.536800 10.523260 2.592375 7.953559 31 C 6.464841 9.663506 11.654153 1.162900 9.269889 32 H 3.328823 4.972265 6.097744 10.936929 2.144730 33 H 2.931744 2.727349 4.165240 9.403441 2.158223 34 H 4.035030 3.302301 3.920739 11.067074 2.193609 35 H 2.790004 5.280797 7.162725 9.304264 2.824952 36 H 4.061025 5.508386 6.979656 11.054958 2.766180 37 H 3.260364 6.386677 7.983230 10.143526 3.501704 38 H 3.771068 1.927694 4.060082 9.676662 1.934087 39 H 5.267570 3.577580 4.978970 11.507546 2.704053 40 H 7.580475 6.066833 5.770922 15.048757 4.731674 41 H 7.575997 5.333838 5.874450 13.979523 4.713006 42 H 6.384543 3.228064 2.150396 12.828795 4.008291 43 H 3.357448 7.326755 8.676282 7.751876 5.834318 44 H 7.085313 2.103133 2.148642 11.821510 4.961085 45 H 4.105511 8.282501 9.911859 5.634793 7.129402 46 H 2.441781 5.708306 7.866327 5.657898 4.799465 47 H 5.843155 9.662282 11.438442 3.490120 8.908816 48 H 4.840439 7.591875 9.740683 3.495447 7.202470 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430591 5.906457 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810588 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429755 22 C 3.914605 4.574177 6.191600 4.755697 2.439139 23 C 5.071456 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543377 7.039905 5.328387 3.582640 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169196 6.689512 8.337944 6.600720 4.730887 27 C 5.212647 5.777995 7.045883 5.373690 4.116127 28 C 7.358904 7.810962 9.438494 7.674809 5.977202 29 C 6.574463 7.043233 8.314344 6.644265 5.501768 30 C 7.539533 7.971577 9.434573 7.699983 6.305959 31 C 8.913910 9.291642 10.732738 9.006054 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235992 3.112286 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939887 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621765 5.719646 3.427543 5.384585 7.025902 42 H 5.094099 2.876376 3.923199 6.399904 5.613216 43 H 4.949479 5.453523 7.193321 5.796520 3.499384 44 H 6.491990 4.459096 5.035332 7.285576 6.982859 45 H 6.358062 6.877008 8.610096 6.906345 4.863033 46 H 4.554665 5.167849 6.194172 4.613980 3.703123 47 H 8.300482 8.719279 10.425321 8.649506 6.876043 48 H 7.036410 7.468432 8.560277 6.974934 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749316 4.310694 6.805446 4.513108 4.996266 22 C 6.654343 7.295804 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797607 1.470274 9.262300 9.166514 25 C 4.891065 4.357387 7.234410 5.566048 5.089739 26 C 9.125710 9.157975 2.511752 10.491468 10.523046 27 C 8.103122 7.571868 2.480185 9.406869 8.945053 28 C 10.318575 10.149671 3.780783 11.677296 11.528207 29 C 9.422744 8.738924 3.760231 10.709529 10.101960 30 C 10.458642 9.968726 4.274034 11.783288 11.343955 31 C 11.803158 11.185470 5.703488 13.113490 12.551173 32 H 2.739083 3.840409 4.309393 3.964938 4.806070 33 H 4.138074 4.493651 3.601887 5.471381 5.750680 34 H 2.892993 4.130120 4.760259 4.172763 5.125796 35 H 4.573130 3.844170 4.086318 5.594149 4.999560 36 H 3.385464 2.992913 5.344236 4.165923 3.840261 37 H 4.555325 4.623509 4.298514 5.515393 5.570462 38 H 4.028242 2.921367 4.919089 5.086809 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673526 4.796425 7.078578 4.364077 5.360501 43 H 7.572298 8.335507 2.219037 8.912430 9.585645 44 H 5.780115 4.911281 7.940749 6.351336 5.550896 45 H 9.253185 9.552981 2.745353 10.620589 10.891498 46 H 7.335048 6.607435 2.664310 8.594660 7.969991 47 H 11.252824 11.181903 4.657736 12.619989 12.558917 48 H 9.759424 8.818160 4.628111 10.992010 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063312 8.846822 0.000000 24 C 7.786019 2.540563 9.801304 0.000000 25 C 2.087618 7.659420 5.630176 7.912490 0.000000 26 C 8.847614 3.033576 11.104909 1.402817 9.047171 27 C 7.918464 3.774906 9.755226 1.402567 7.686505 28 C 9.873882 4.416549 12.207277 2.425100 9.858117 29 C 9.047774 4.958020 10.988545 2.425083 8.621194 30 C 9.970249 5.223013 12.161126 2.803999 9.669427 31 C 11.190928 6.628981 13.430968 4.233473 10.738285 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207410 3.818869 6.134439 4.615530 3.868703 34 H 2.649754 4.587629 5.116980 6.016641 4.136122 35 H 6.394346 4.860310 5.746446 4.886340 6.514143 36 H 6.149229 5.780916 4.332972 6.391114 6.576132 37 H 7.005727 4.634505 5.942484 5.357873 7.589636 38 H 3.681413 5.662936 5.141184 5.599651 3.149106 39 H 4.699353 7.278290 3.375277 7.419475 4.306504 40 H 5.019329 8.504634 2.161953 9.976477 6.308733 41 H 5.786034 9.433601 2.144037 9.841825 5.563820 42 H 1.081225 6.933368 5.151050 8.175998 3.147224 43 H 7.604789 1.080540 9.817460 2.949982 8.465621 44 H 3.132855 8.480297 6.223480 8.477137 1.081300 45 H 9.022524 2.738775 11.351465 2.164044 9.449608 46 H 7.295171 4.034305 8.845753 2.145321 6.955667 47 H 10.738628 5.079315 13.199934 3.408909 10.783006 48 H 9.357019 5.899338 11.139335 3.408915 8.699884 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810712 6.135811 8.077100 7.514723 8.391472 33 H 5.711235 4.899754 6.804187 6.136611 6.993267 34 H 7.054647 6.459501 8.268203 7.765160 8.588254 35 H 6.218227 4.678487 7.157654 5.863355 7.011506 36 H 7.681732 6.358333 8.739059 7.596710 8.708122 37 H 6.509756 5.556590 7.608120 6.806769 7.743835 38 H 6.931560 5.233694 7.778657 6.306036 7.511940 39 H 8.809200 7.014402 9.693006 8.088992 9.378341 40 H 11.146725 10.229912 12.381618 11.560008 12.577645 41 H 11.223116 9.490943 12.155840 10.570245 11.864578 42 H 9.169145 8.471513 10.276744 9.657563 10.504964 43 H 2.928295 4.320992 4.264207 5.322745 5.305434 44 H 9.610191 8.100011 10.308268 8.911098 9.992333 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308637 3.266093 0.000000 34 H 9.947896 2.613179 1.780647 0.000000 35 H 8.253532 3.059570 4.236408 4.734749 0.000000 36 H 9.986891 2.501908 4.709841 4.536120 1.776806 37 H 9.053688 2.480242 4.848699 4.879250 1.774771 38 H 8.676360 4.034271 2.581471 3.457316 3.469740 39 H 10.526383 4.294650 4.527794 4.586462 3.524157 40 H 13.934621 4.494937 6.149071 4.652555 6.469011 41 H 13.009057 5.783253 6.605272 6.127335 5.557049 42 H 11.772438 4.907613 3.594990 2.551402 6.828956 43 H 6.640987 5.149686 4.662027 5.370418 5.916746 44 H 10.962728 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844988 5.921229 7.079223 6.683525 46 H 4.601503 5.562981 4.407041 5.949232 3.821439 47 H 2.673087 8.957345 7.696090 9.110802 8.177093 48 H 2.675442 8.042476 6.624637 8.287353 6.081233 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128245 4.679205 2.436521 0.000000 40 H 4.977237 6.168503 6.063165 4.950504 0.000000 41 H 4.501197 6.270266 4.793162 2.503316 4.298257 42 H 6.415363 7.181845 4.510657 5.360606 4.650393 43 H 6.817139 5.595817 6.657952 8.339776 9.342867 44 H 7.260025 8.336293 3.674932 4.696779 7.128556 45 H 7.993395 6.720369 7.462416 9.316085 11.186729 46 H 5.525604 4.944549 4.318962 5.993797 9.470391 47 H 9.725531 8.521654 8.810700 10.751655 13.286370 48 H 7.841951 7.221256 6.389099 8.062066 11.900635 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478927 7.598375 0.000000 44 H 5.837696 4.163680 9.288345 0.000000 45 H 11.662565 9.220947 2.269542 10.095487 0.000000 46 H 8.469991 7.912960 4.787387 7.344877 4.295206 47 H 13.207955 11.094188 4.716703 11.239942 2.456075 48 H 10.513077 10.057308 6.343995 8.869072 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380008738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 316 183. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2274 2112. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000085 -0.000000772 -0.000000559 2 9 0.000000141 -0.000000822 -0.000000278 3 9 -0.000000004 0.000000156 -0.000000170 4 8 0.000000001 0.000000453 0.000000132 5 7 -0.000000178 -0.000000277 0.000000674 6 7 0.000000137 0.000000141 -0.000000344 7 7 -0.000000069 0.000000185 0.000001217 8 7 -0.000000101 -0.000000266 0.000001643 9 7 -0.000000096 0.000001046 0.000000150 10 6 0.000000028 -0.000000007 0.000000010 11 6 0.000000079 -0.000000132 -0.000000557 12 6 -0.000000014 -0.000000437 0.000000369 13 6 0.000000000 0.000000003 -0.000000045 14 6 0.000000076 0.000000306 -0.000000891 15 6 0.000000164 -0.000000436 -0.000000481 16 6 0.000000067 -0.000000404 -0.000000086 17 6 -0.000000084 0.000000477 -0.000000035 18 6 0.000000046 -0.000000274 -0.000000445 19 6 -0.000000008 -0.000000345 -0.000000268 20 6 -0.000000061 0.000000522 0.000000016 21 6 -0.000000090 -0.000000843 0.000001195 22 6 0.000000148 -0.000000836 -0.000000600 23 6 0.000000071 0.000000140 -0.000000139 24 6 0.000000001 0.000000016 -0.000000315 25 6 -0.000000206 -0.000000290 0.000001275 26 6 0.000000032 -0.000000214 -0.000000346 27 6 -0.000000024 0.000000496 -0.000000085 28 6 0.000000020 0.000000055 -0.000000238 29 6 -0.000000073 0.000000762 0.000000017 30 6 -0.000000038 0.000000553 -0.000000076 31 6 -0.000000092 0.000000804 0.000000074 32 1 0.000000086 -0.000000464 -0.000000639 33 1 -0.000000038 -0.000000452 0.000000428 34 1 0.000000011 -0.000000837 0.000000271 35 1 0.000000054 0.000000618 -0.000000737 36 1 0.000000083 0.000000412 -0.000000907 37 1 0.000000155 0.000000205 -0.000001235 38 1 -0.000000070 0.000000426 0.000000517 39 1 -0.000000097 0.000000766 0.000000149 40 1 0.000000101 -0.000000665 -0.000000300 41 1 -0.000000064 0.000000881 0.000000076 42 1 -0.000000097 -0.000001018 0.000001023 43 1 0.000000152 -0.000001040 -0.000000563 44 1 -0.000000276 0.000000311 0.000001766 45 1 0.000000116 -0.000000604 -0.000000475 46 1 -0.000000015 0.000000678 -0.000000068 47 1 0.000000056 -0.000000129 -0.000000255 48 1 -0.000000113 0.000001152 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001766 RMS 0.000000496 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 0.000000038 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= -2.27D-12 DEPred=-6.17D-12 R= 3.68D-01 Trust test= 3.68D-01 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.38720538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.332477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735711 2.573462 2 9 0 -3.567712 -1.080801 1.756222 3 9 0 -7.015167 -1.102655 -1.407328 4 8 0 -0.869541 0.254835 -1.276631 5 7 0 -2.101413 2.039942 0.701053 6 7 0 1.542116 -1.029967 0.243577 7 7 0 -1.792106 2.733223 -0.416294 8 7 0 -3.458184 3.759794 0.705535 9 7 0 8.625536 0.996973 -1.659492 10 6 0 -1.554068 -0.222829 -0.148143 11 6 0 -0.890935 -1.577608 0.259575 12 6 0 -1.412764 0.801642 1.002529 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803685 -2.531195 -0.935095 15 6 0 0.471256 -1.400488 0.875064 16 6 0 -3.968249 -0.876544 0.479097 17 6 0 -3.517116 -0.278014 -1.770391 18 6 0 2.642940 -0.980767 1.068929 19 6 0 -5.306171 -1.098201 0.197461 20 6 0 -4.851313 -0.488162 -2.104646 21 6 0 -3.097132 2.664161 1.351999 22 6 0 2.394492 -1.330953 2.373640 23 6 0 -5.726275 -0.895030 -1.109082 24 6 0 3.935803 -0.567073 0.504065 25 6 0 -2.635849 3.752548 -0.368694 26 6 0 5.120707 -0.612715 1.253607 27 6 0 3.993194 -0.111765 -0.821300 28 6 0 6.326434 -0.211332 0.702657 29 6 0 5.194618 0.291293 -1.382629 30 6 0 6.371500 0.245303 -0.622804 31 6 0 7.614125 0.659712 -1.195121 32 1 0 -1.539169 -2.019390 1.023186 33 1 0 -0.350883 1.020550 1.141929 34 1 0 -1.825746 0.413261 1.933564 35 1 0 -0.142109 -2.116928 -1.697049 36 1 0 -1.792072 -2.691357 -1.373488 37 1 0 -0.407292 -3.498348 -0.614844 38 1 0 -1.043315 1.214370 -1.337378 39 1 0 -2.808362 0.031741 -2.530127 40 1 0 -5.993342 -1.417633 0.971687 41 1 0 -5.213284 -0.341966 -3.116033 42 1 0 -3.514931 2.294121 2.278045 43 1 0 3.077212 -1.367807 3.210361 44 1 0 -2.648510 4.514069 -1.136246 45 1 0 5.108010 -0.972558 2.277367 46 1 0 3.076938 -0.078980 -1.400276 47 1 0 7.237935 -0.251485 1.289551 48 1 0 5.229509 0.643815 -2.408111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434416 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623871 4.273435 6.295123 0.000000 5 N 5.083530 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329261 8.715381 3.126954 4.786327 7 N 5.943734 4.734911 6.555644 2.780956 1.350842 8 N 7.164152 4.954523 6.384335 4.786940 2.190602 9 N 9.356668 12.831973 15.783016 9.531728 11.033013 10 C 3.868396 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680465 2.958960 6.389106 2.405964 1.448624 13 C 5.015973 2.373148 4.138111 2.419065 2.917140 14 C 3.915308 4.121489 6.391106 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027808 4.299472 16 C 5.225326 1.353957 3.590743 3.736923 3.469904 17 C 6.255216 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249366 9.971245 4.400669 5.636391 19 C 6.528648 2.335011 2.344363 4.866963 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671746 21 C 5.965242 3.795995 6.095391 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147146 5.862904 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624601 11.129421 5.190158 6.579005 25 C 7.083936 5.361427 6.620437 4.022213 2.088780 26 C 4.709848 8.715523 12.433827 6.560322 7.713684 27 C 4.973597 8.046735 11.068392 4.897746 6.640153 28 C 6.084225 9.987998 13.536795 7.477765 8.723351 29 C 6.292200 9.408159 12.289123 6.065195 7.786628 30 C 6.770533 10.305642 13.477215 7.270506 8.761483 31 C 8.196128 11.695011 14.736592 8.493713 9.994608 32 H 2.772039 2.352293 6.060887 3.302977 4.110726 33 H 3.292270 3.891146 7.444420 2.589355 2.073134 34 H 3.408384 2.301764 6.355285 3.353323 2.059409 35 H 4.377550 4.973269 6.953533 2.516181 5.183564 36 H 4.786383 3.942319 5.459472 3.088769 5.175385 37 H 3.819865 4.631926 7.073286 3.839013 5.939216 38 H 5.213672 4.605513 6.405974 0.977035 2.440562 39 H 6.462998 4.493011 4.499415 2.319492 3.869518 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470591 42 H 5.868731 3.415433 6.113241 4.877756 2.132966 43 H 2.449010 6.808223 11.101777 6.192166 6.687865 44 H 8.019492 6.365051 7.119604 4.617955 3.129902 45 H 4.442810 8.692034 12.671437 7.061764 7.970928 46 H 4.898034 7.424183 10.143891 3.962501 5.976682 47 H 6.786612 10.847467 14.530952 8.518968 9.634333 48 H 7.114954 9.884688 12.409021 6.215301 8.084459 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939612 2.255696 0.000000 9 N 7.609533 10.634255 12.619145 0.000000 10 C 3.223550 2.977719 4.496188 10.363225 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558387 2.426513 3.608685 10.387106 1.547111 13 C 4.667685 3.429263 4.403602 11.811609 1.535048 14 C 3.024192 5.381471 7.022434 10.093708 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517530 4.309030 4.669804 12.910734 2.578574 17 C 5.497029 3.725156 4.736832 12.209909 2.547213 18 C 1.376749 5.972374 7.734901 6.866381 4.435156 19 C 6.848782 5.234993 5.222385 14.210224 3.868332 20 C 6.832543 4.752536 5.280441 13.565738 3.843193 21 C 6.033059 2.198800 1.322379 12.217591 3.600859 22 C 2.313937 6.467524 7.934235 7.778901 4.814400 23 C 7.394418 5.396467 5.486753 14.486446 4.333887 24 C 2.451910 6.674426 8.569329 5.396371 5.539184 25 C 6.379869 1.324081 1.352869 11.665254 4.125835 26 C 3.741734 7.859444 9.644510 4.833329 6.831510 27 C 2.825746 6.459697 8.534824 4.836368 5.589060 28 C 4.875512 8.708224 10.559763 3.510786 7.926305 29 C 4.210825 7.463990 9.553110 3.513664 6.879901 30 C 5.069505 8.536795 10.523251 2.592375 7.953558 31 C 6.464840 9.663499 11.654142 1.162900 9.269887 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931740 2.727349 4.165239 9.403436 2.158223 34 H 4.035028 3.302301 3.920739 11.067071 2.193609 35 H 2.790005 5.280795 7.162725 9.304267 2.824952 36 H 4.061026 5.508384 6.979658 11.054960 2.766180 37 H 3.260366 6.386675 7.983231 10.143529 3.501704 38 H 3.771065 1.927692 4.060082 9.676658 1.934087 39 H 5.267572 3.577579 4.978971 11.507549 2.704054 40 H 7.580472 6.066834 5.770928 15.048755 4.731673 41 H 7.575999 5.333838 5.874453 13.979528 4.713006 42 H 6.384540 3.228064 2.150396 12.828785 4.008293 43 H 3.357448 7.326755 8.676280 7.751874 5.834319 44 H 7.085309 2.103133 2.148642 11.821500 4.961084 45 H 4.105508 8.282525 9.911886 5.634794 7.129409 46 H 2.441784 5.708266 7.866285 5.657898 4.799452 47 H 5.843154 9.662300 11.438461 3.490120 8.908821 48 H 4.840440 7.591840 9.740643 3.495447 7.202461 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644591 1.396942 3.624534 4.915841 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441621 4.406377 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574178 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543375 7.039904 5.328387 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169194 6.689521 8.337947 6.600713 4.730885 27 C 5.212648 5.777979 7.045879 5.373699 4.116127 28 C 7.358903 7.810969 9.438496 7.674803 5.977201 29 C 6.574464 7.043219 8.314340 6.644274 5.501768 30 C 7.539533 7.971574 9.434572 7.699984 6.305959 31 C 8.913910 9.291638 10.732738 9.006056 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623741 4.939888 40 H 5.154344 5.089973 3.427464 5.639892 6.465343 41 H 5.621765 5.719645 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613215 43 H 4.949479 5.453523 7.193321 5.796519 3.499383 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358058 6.877026 8.610101 6.906331 4.863030 46 H 4.554668 5.167822 6.194164 4.613999 3.703125 47 H 8.300480 8.719292 10.425325 8.649496 6.876042 48 H 7.036412 7.468411 8.560271 6.974948 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310696 6.805443 4.513112 4.996267 22 C 6.654341 7.295805 1.373546 8.005631 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797609 1.470274 9.262298 9.166516 25 C 4.891067 4.357387 7.234408 5.566051 5.089739 26 C 9.125711 9.157979 2.511752 10.491469 10.523049 27 C 8.103117 7.571867 2.480184 9.406865 8.945052 28 C 10.318575 10.149675 3.780782 11.677297 11.528210 29 C 9.422739 8.738923 3.760231 10.709526 10.101960 30 C 10.458640 9.968728 4.274034 11.783286 11.343957 31 C 11.803156 11.185472 5.703488 13.113489 12.551175 32 H 2.739081 3.840409 4.309393 3.964936 4.806068 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892990 4.130118 4.760259 4.172760 5.125794 35 H 4.573130 3.844172 4.086318 5.594150 4.999562 36 H 3.385464 2.992914 5.344236 4.165923 3.840263 37 H 4.555324 4.623510 4.298514 5.515393 5.570463 38 H 4.028243 2.921369 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673531 4.796427 7.078576 4.364082 5.360503 43 H 7.572296 8.335508 2.219036 8.912427 9.585645 44 H 5.780117 4.911280 7.940747 6.351339 5.550896 45 H 9.253187 9.552985 2.745352 10.620591 10.891501 46 H 7.335040 6.607431 2.664310 8.594654 7.969989 47 H 11.252826 11.181908 4.657736 12.619991 12.558922 48 H 9.759417 8.818157 4.628111 10.992005 10.148716 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063315 8.846821 0.000000 24 C 7.786015 2.540563 9.801304 0.000000 25 C 2.087619 7.659420 5.630177 7.912487 0.000000 26 C 8.847625 3.033577 11.104910 1.402817 9.047184 27 C 7.918441 3.774905 9.755225 1.402566 7.686481 28 C 9.873890 4.416549 12.207279 2.425100 9.858127 29 C 9.047752 4.958018 10.988544 2.425083 8.621170 30 C 9.970241 5.223012 12.161126 2.803999 9.669420 31 C 11.190919 6.628980 13.430968 4.233473 10.738277 32 H 4.946819 4.215609 4.831420 5.688060 6.037824 33 H 3.207408 3.818869 6.134438 4.615527 3.868703 34 H 2.649754 4.587630 5.116977 6.016640 4.136121 35 H 6.394347 4.860309 5.746448 4.886340 6.514140 36 H 6.149231 5.780916 4.332973 6.391114 6.576131 37 H 7.005728 4.634504 5.942484 5.357873 7.589635 38 H 3.681413 5.662936 5.141187 5.599649 3.149105 39 H 4.699353 7.278293 3.375277 7.419478 4.306502 40 H 5.019334 8.504631 2.161953 9.976474 6.308736 41 H 5.786035 9.433602 2.144037 9.841827 5.563820 42 H 1.081225 6.933368 5.151054 8.175994 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465621 44 H 3.132856 8.480298 6.223481 8.477134 1.081300 45 H 9.022548 2.738776 11.351466 2.164044 9.449636 46 H 7.295134 4.034304 8.845750 2.145321 6.955624 47 H 10.738645 5.079315 13.199937 3.408909 10.783027 48 H 9.356985 5.899336 11.139332 3.408914 8.699845 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711245 4.899736 6.804195 6.136595 6.993263 34 H 7.054656 6.459488 8.268209 7.765148 8.588251 35 H 6.218220 4.678498 7.157649 5.863364 7.011507 36 H 7.681725 6.358342 8.739053 7.596718 8.708124 37 H 6.509744 5.556604 7.608111 6.806782 7.743837 38 H 6.931567 5.233679 7.778662 6.306024 7.511937 39 H 8.809205 7.014403 9.693012 8.088993 9.378345 40 H 11.146724 10.229907 12.381617 11.560004 12.577642 41 H 11.223120 9.490944 12.155844 10.570247 11.864581 42 H 9.169156 8.471492 10.276752 9.657541 10.504956 43 H 2.928297 4.320990 4.264207 5.322742 5.305432 44 H 9.610205 8.099986 10.308279 8.911072 9.992325 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308632 3.266092 0.000000 34 H 9.947893 2.613179 1.780647 0.000000 35 H 8.253534 3.059570 4.236408 4.734748 0.000000 36 H 9.986893 2.501908 4.709841 4.536120 1.776806 37 H 9.053691 2.480242 4.848698 4.879250 1.774771 38 H 8.676356 4.034271 2.581471 3.457316 3.469739 39 H 10.526387 4.294650 4.527796 4.586461 3.524160 40 H 13.934618 4.494933 6.149070 4.652552 6.469011 41 H 13.009061 5.783252 6.605272 6.127333 5.557052 42 H 11.772429 4.907616 3.594989 2.551402 6.828958 43 H 6.640985 5.149686 4.662027 5.370419 5.916746 44 H 10.962720 6.969926 4.761706 5.188189 7.111024 45 H 4.582913 6.844984 5.921251 7.079241 6.683510 46 H 4.601502 5.562985 4.407009 5.949209 3.821461 47 H 2.673087 8.957343 7.696105 9.110815 8.177084 48 H 2.675442 8.042478 6.624612 8.287334 6.081248 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128246 4.679207 2.436524 0.000000 40 H 4.977237 6.168502 6.063167 4.950504 0.000000 41 H 4.501199 6.270267 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510658 5.360608 4.650398 43 H 6.817139 5.595817 6.657951 8.339779 9.342863 44 H 7.260023 8.336291 3.674930 4.696777 7.128560 45 H 7.993382 6.720347 7.462429 9.316091 11.186729 46 H 5.525621 4.944577 4.318935 5.993794 9.470384 47 H 9.725522 8.521639 8.810709 10.751662 13.286370 48 H 7.841965 7.221278 6.389079 8.062065 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478928 7.598374 0.000000 44 H 5.837695 4.163681 9.288345 0.000000 45 H 11.662569 9.220971 2.269546 10.095515 0.000000 46 H 8.469991 7.912926 4.787384 7.344832 4.295206 47 H 13.207960 11.094204 4.716704 11.239964 2.456075 48 H 10.513079 10.057276 6.343992 8.869030 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382581097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2957. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2437 679. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000205 -0.000001069 -0.000000678 2 9 0.000000056 -0.000000834 -0.000000268 3 9 0.000000019 0.000000167 -0.000000164 4 8 -0.000000126 0.000000415 0.000000166 5 7 0.000000019 -0.000000406 0.000000925 6 7 0.000000062 -0.000000166 -0.000000406 7 7 -0.000000291 -0.000000074 0.000001026 8 7 -0.000000324 -0.000000521 0.000001392 9 7 -0.000000105 0.000001036 0.000000159 10 6 0.000000004 -0.000000032 0.000000003 11 6 0.000000075 -0.000000156 -0.000000489 12 6 -0.000000026 -0.000000407 0.000000381 13 6 0.000000013 0.000000034 -0.000000086 14 6 0.000000121 0.000000286 -0.000000867 15 6 0.000000021 -0.000000170 -0.000000484 16 6 0.000000042 -0.000000376 -0.000000185 17 6 -0.000000013 0.000000469 0.000000084 18 6 0.000000080 -0.000000248 -0.000000399 19 6 0.000000117 -0.000000341 -0.000000164 20 6 -0.000000023 0.000000528 -0.000000009 21 6 -0.000000049 -0.000000575 0.000001069 22 6 0.000000144 -0.000000660 -0.000000494 23 6 -0.000000038 0.000000106 -0.000000157 24 6 0.000000048 -0.000000005 -0.000000259 25 6 -0.000000092 0.000000209 0.000001678 26 6 0.000000013 -0.000000216 -0.000000335 27 6 -0.000000052 0.000000477 -0.000000093 28 6 0.000000025 0.000000013 -0.000000086 29 6 -0.000000168 0.000000762 -0.000000077 30 6 -0.000000079 0.000000527 -0.000000035 31 6 0.000000115 0.000000886 -0.000000027 32 1 0.000000158 -0.000000460 -0.000000682 33 1 -0.000000026 -0.000000441 0.000000417 34 1 0.000000049 -0.000000791 0.000000212 35 1 0.000000051 0.000000613 -0.000000739 36 1 0.000000094 0.000000414 -0.000000900 37 1 0.000000151 0.000000197 -0.000001242 38 1 -0.000000125 0.000000431 0.000000511 39 1 -0.000000062 0.000000803 0.000000121 40 1 0.000000083 -0.000000664 -0.000000325 41 1 -0.000000087 0.000000882 0.000000052 42 1 -0.000000036 -0.000001021 0.000000965 43 1 0.000000155 -0.000001025 -0.000000550 44 1 -0.000000262 0.000000266 0.000001781 45 1 0.000000111 -0.000000561 -0.000000472 46 1 -0.000000038 0.000000650 -0.000000088 47 1 0.000000070 -0.000000092 -0.000000266 48 1 -0.000000081 0.000001143 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001781 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000039 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= -4.55D-13 DEPred=-5.33D-12 R= 8.53D-02 Trust test= 8.53D-02 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.91280201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01444 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12797 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13934 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.112026D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735716 2.573459 2 9 0 -3.567716 -1.080806 1.756219 3 9 0 -7.015165 -1.102651 -1.407338 4 8 0 -0.869542 0.254842 -1.276627 5 7 0 -2.101415 2.039941 0.701064 6 7 0 1.542117 -1.029969 0.243575 7 7 0 -1.792109 2.733227 -0.416280 8 7 0 -3.458192 3.759789 0.705551 9 7 0 8.625539 0.996962 -1.659499 10 6 0 -1.554068 -0.222827 -0.148140 11 6 0 -0.890934 -1.577607 0.259573 12 6 0 -1.412765 0.801641 1.002535 13 6 0 -3.035295 -0.462271 -0.472183 14 6 0 -0.803685 -2.531190 -0.935101 15 6 0 0.471257 -1.400489 0.875061 16 6 0 -3.968251 -0.876545 0.479094 17 6 0 -3.517113 -0.278007 -1.770392 18 6 0 2.642941 -0.980768 1.068927 19 6 0 -5.306171 -1.098201 0.197455 20 6 0 -4.851310 -0.488154 -2.104650 21 6 0 -3.097138 2.664154 1.352010 22 6 0 2.394492 -1.330954 2.373637 23 6 0 -5.726274 -0.895026 -1.109089 24 6 0 3.935804 -0.567074 0.504064 25 6 0 -2.635853 3.752551 -0.368676 26 6 0 5.120702 -0.612678 1.253618 27 6 0 3.993202 -0.111804 -0.821315 28 6 0 6.326430 -0.211298 0.702666 29 6 0 5.194626 0.291252 -1.382646 30 6 0 6.371502 0.245297 -0.622808 31 6 0 7.614128 0.659703 -1.195127 32 1 0 -1.539168 -2.019392 1.023182 33 1 0 -0.350885 1.020549 1.141935 34 1 0 -1.825746 0.413255 1.933569 35 1 0 -0.142108 -2.116921 -1.697054 36 1 0 -1.792072 -2.691352 -1.373494 37 1 0 -0.407291 -3.498344 -0.614853 38 1 0 -1.043317 1.214377 -1.337371 39 1 0 -2.808358 0.031751 -2.530125 40 1 0 -5.993344 -1.417636 0.971678 41 1 0 -5.213279 -0.341955 -3.116037 42 1 0 -3.514938 2.294109 2.278053 43 1 0 3.077212 -1.367811 3.210358 44 1 0 -2.648514 4.514075 -1.136225 45 1 0 5.108000 -0.972487 2.277389 46 1 0 3.076950 -0.079046 -1.400300 47 1 0 7.237925 -0.251422 1.289570 48 1 0 5.229522 0.643743 -2.408138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623870 4.273436 6.295121 0.000000 5 N 5.083529 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329266 8.715381 3.126956 4.786332 7 N 5.943734 4.734910 6.555644 2.780957 1.350842 8 N 7.164153 4.954519 6.384330 4.786939 2.190603 9 N 9.356669 12.831980 15.783015 9.531731 11.033024 10 C 3.868396 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106754 6.364776 2.391284 3.840161 12 C 3.680465 2.958962 6.389107 2.405964 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917140 14 C 3.915308 4.121491 6.391104 2.807660 5.025572 15 C 1.752094 4.146316 7.832277 3.027808 4.299474 16 C 5.225330 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249371 9.971246 4.400669 5.636393 19 C 6.528652 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134265 4.671746 21 C 5.965243 3.795992 6.095388 4.204367 1.343442 22 C 1.713746 5.999309 10.143448 5.147145 5.862902 23 C 7.489791 3.592197 1.339141 4.993807 5.003027 24 C 3.981609 7.624606 11.129421 5.190159 6.579008 25 C 7.083936 5.361426 6.620436 4.022214 2.088780 26 C 4.709848 8.715524 12.433825 6.560316 7.713668 27 C 4.973598 8.046746 11.068393 4.897756 6.640181 28 C 6.084225 9.987999 13.536793 7.477760 8.723340 29 C 6.292201 9.408169 12.289124 6.065204 7.786654 30 C 6.770533 10.305648 13.477214 7.270508 8.761491 31 C 8.196129 11.695018 14.736591 8.493716 9.994618 32 H 2.772039 2.352296 6.060890 3.302977 4.110726 33 H 3.292270 3.891148 7.444420 2.589354 2.073134 34 H 3.408383 2.301766 6.355288 3.353323 2.059409 35 H 4.377550 4.973270 6.953530 2.516183 5.183565 36 H 4.786383 3.942319 5.459470 3.088770 5.175385 37 H 3.819865 4.631928 7.073286 3.839014 5.939217 38 H 5.213672 4.605513 6.405972 0.977034 2.440562 39 H 6.462996 4.493011 4.499415 2.319490 3.869518 40 H 6.929778 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470592 42 H 5.868732 3.415427 6.113237 4.877754 2.132966 43 H 2.449010 6.808228 11.101779 6.192165 6.687863 44 H 8.019491 6.365049 7.119603 4.617957 3.129902 45 H 4.442810 8.692031 12.671435 7.061754 7.970897 46 H 4.898035 7.424198 10.143894 3.962521 5.976730 47 H 6.786612 10.847466 14.530949 8.518961 9.634312 48 H 7.114955 9.884702 12.409023 6.215315 8.084501 6 7 8 9 10 6 N 0.000000 7 N 5.070909 0.000000 8 N 6.939618 2.255696 0.000000 9 N 7.609534 10.634266 12.619161 0.000000 10 C 3.223552 2.977720 4.496187 10.363228 0.000000 11 C 2.493973 4.455580 5.939487 10.043630 1.562500 12 C 3.558391 2.426513 3.608686 10.387114 1.547112 13 C 4.667687 3.429263 4.403600 11.811610 1.535048 14 C 3.024191 5.381473 7.022433 10.093705 2.551651 15 C 1.297229 4.886512 6.488279 8.869278 2.556516 16 C 5.517532 4.309030 4.669800 12.910738 2.578575 17 C 5.497029 3.725156 4.736830 12.209908 2.547212 18 C 1.376750 5.972376 7.734904 6.866382 4.435157 19 C 6.848784 5.234993 5.222381 14.210227 3.868332 20 C 6.832542 4.752537 5.280438 13.565736 3.843193 21 C 6.033064 2.198800 1.322379 12.217605 3.600857 22 C 2.313936 6.467522 7.934235 7.778902 4.814399 23 C 7.394418 5.396467 5.486749 14.486446 4.333887 24 C 2.451910 6.674429 8.569335 5.396372 5.539185 25 C 6.379874 1.324081 1.352869 11.665267 4.125836 26 C 3.741736 7.859427 9.644494 4.833329 6.831505 27 C 2.825745 6.459728 8.534859 4.836369 5.589069 28 C 4.875513 8.708211 10.559752 3.510786 7.926301 29 C 4.210824 7.464019 9.553145 3.513664 6.879910 30 C 5.069505 8.536803 10.523263 2.592375 7.953560 31 C 6.464841 9.663509 11.654157 1.162900 9.269890 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931745 2.727349 4.165240 9.403445 2.158223 34 H 4.035032 3.302301 3.920739 11.067078 2.193609 35 H 2.790004 5.280797 7.162725 9.304263 2.824952 36 H 4.061025 5.508386 6.979656 11.054957 2.766180 37 H 3.260363 6.386677 7.983230 10.143524 3.501704 38 H 3.771068 1.927694 4.060082 9.676664 1.934087 39 H 5.267570 3.577579 4.978970 11.507546 2.704053 40 H 7.580475 6.066833 5.770923 15.048758 4.731674 41 H 7.575997 5.333838 5.874450 13.979523 4.713006 42 H 6.384545 3.228064 2.150396 12.828800 4.008291 43 H 3.357448 7.326753 8.676281 7.751876 5.834318 44 H 7.085313 2.103133 2.148642 11.821513 4.961085 45 H 4.105511 8.282492 9.911849 5.634794 7.129399 46 H 2.441780 5.708320 7.866342 5.657899 4.799469 47 H 5.843156 9.662276 11.438436 3.490120 8.908815 48 H 4.840438 7.591887 9.740696 3.495448 7.202474 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564623 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430592 5.906457 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858860 5.824878 20 C 4.739307 4.810588 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574177 6.191599 4.755697 2.439139 23 C 5.071456 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543378 7.039905 5.328386 3.582640 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169196 6.689509 8.337943 6.600722 4.730887 27 C 5.212646 5.778001 7.045885 5.373686 4.116127 28 C 7.358904 7.810961 9.438493 7.674810 5.977202 29 C 6.574463 7.043239 8.314346 6.644262 5.501767 30 C 7.539533 7.971580 9.434574 7.699982 6.305959 31 C 8.913910 9.291645 10.732739 9.006053 7.716909 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639891 6.465346 41 H 5.621765 5.719646 3.427543 5.384585 7.025902 42 H 5.094100 2.876376 3.923199 6.399904 5.613216 43 H 4.949479 5.453522 7.193321 5.796520 3.499383 44 H 6.491990 4.459096 5.035332 7.285576 6.982858 45 H 6.358063 6.877002 8.610094 6.906349 4.863034 46 H 4.554664 5.167859 6.194175 4.613973 3.703123 47 H 8.300483 8.719276 10.425320 8.649508 6.876043 48 H 7.036410 7.468441 8.560280 6.974928 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749316 4.310694 6.805446 4.513108 4.996266 22 C 6.654343 7.295804 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648403 1.387380 1.386451 24 C 7.910150 7.797607 1.470274 9.262301 9.166514 25 C 4.891066 4.357388 7.234409 5.566049 5.089739 26 C 9.125709 9.157974 2.511752 10.491468 10.523046 27 C 8.103124 7.571869 2.480184 9.406871 8.945053 28 C 10.318575 10.149670 3.780783 11.677296 11.528206 29 C 9.422746 8.738925 3.760231 10.709531 10.101960 30 C 10.458643 9.968727 4.274034 11.783288 11.343955 31 C 11.803159 11.185471 5.703489 13.113491 12.551173 32 H 2.739083 3.840410 4.309393 3.964938 4.806070 33 H 4.138074 4.493651 3.601887 5.471381 5.750680 34 H 2.892993 4.130120 4.760260 4.172763 5.125796 35 H 4.573130 3.844170 4.086318 5.594149 4.999559 36 H 3.385463 2.992913 5.344236 4.165922 3.840261 37 H 4.555325 4.623509 4.298514 5.515393 5.570462 38 H 4.028242 2.921367 4.919089 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841985 2.166063 8.924247 3.399966 1.084112 42 H 3.673526 4.796425 7.078579 4.364078 5.360501 43 H 7.572298 8.335507 2.219037 8.912430 9.585644 44 H 5.780116 4.911281 7.940749 6.351337 5.550897 45 H 9.253183 9.552979 2.745353 10.620588 10.891497 46 H 7.335051 6.607437 2.664309 8.594662 7.969993 47 H 11.252823 11.181902 4.657736 12.619989 12.558916 48 H 9.759426 8.818162 4.628111 10.992012 10.148718 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063312 8.846822 0.000000 24 C 7.786021 2.540563 9.801304 0.000000 25 C 2.087618 7.659418 5.630176 7.912491 0.000000 26 C 8.847610 3.033576 11.104908 1.402817 9.047166 27 C 7.918472 3.774906 9.755227 1.402566 7.686514 28 C 9.873880 4.416549 12.207277 2.425100 9.858113 29 C 9.047782 4.958020 10.988546 2.425083 8.621203 30 C 9.970252 5.223013 12.161126 2.804000 9.669429 31 C 11.190931 6.628981 13.430968 4.233474 10.738289 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207410 3.818868 6.134439 4.615531 3.868703 34 H 2.649754 4.587629 5.116980 6.016643 4.136121 35 H 6.394346 4.860310 5.746445 4.886339 6.514142 36 H 6.149229 5.780916 4.332972 6.391114 6.576132 37 H 7.005727 4.634506 5.942484 5.357872 7.589636 38 H 3.681413 5.662935 5.141184 5.599652 3.149106 39 H 4.699352 7.278290 3.375277 7.419475 4.306504 40 H 5.019330 8.504635 2.161953 9.976478 6.308734 41 H 5.786034 9.433601 2.144037 9.841825 5.563820 42 H 1.081225 6.933368 5.151050 8.175999 3.147224 43 H 7.604788 1.080540 9.817460 2.949982 8.465620 44 H 3.132855 8.480296 6.223481 8.477138 1.081300 45 H 9.022515 2.738774 11.351464 2.164044 9.449598 46 H 7.295185 4.034306 8.845755 2.145320 6.955682 47 H 10.738622 5.079314 13.199934 3.408909 10.783000 48 H 9.357032 5.899338 11.139336 3.408915 8.699898 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810713 6.135811 8.077101 7.514723 8.391472 33 H 5.711231 4.899762 6.804185 6.136618 6.993270 34 H 7.054645 6.459507 8.268202 7.765165 8.588257 35 H 6.218229 4.678483 7.157656 5.863351 7.011505 36 H 7.681734 6.358330 8.739060 7.596707 8.708121 37 H 6.509759 5.556584 7.608122 6.806763 7.743834 38 H 6.931557 5.233698 7.778655 6.306041 7.511942 39 H 8.809199 7.014403 9.693006 8.088993 9.378342 40 H 11.146725 10.229913 12.381618 11.560010 12.577646 41 H 11.223116 9.490943 12.155840 10.570245 11.864578 42 H 9.169142 8.471521 10.276743 9.657571 10.504967 43 H 2.928295 4.320993 4.264206 5.322745 5.305434 44 H 9.610186 8.100020 10.308264 8.911106 9.992335 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308640 3.266092 0.000000 34 H 9.947899 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236409 4.734749 0.000000 36 H 9.986890 2.501908 4.709841 4.536120 1.776806 37 H 9.053687 2.480242 4.848699 4.879250 1.774771 38 H 8.676362 4.034271 2.581471 3.457317 3.469740 39 H 10.526384 4.294651 4.527794 4.586462 3.524157 40 H 13.934622 4.494937 6.149071 4.652555 6.469010 41 H 13.009057 5.783254 6.605272 6.127335 5.557048 42 H 11.772442 4.907613 3.594990 2.551402 6.828956 43 H 6.640988 5.149686 4.662026 5.370418 5.916746 44 H 10.962731 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844989 5.921222 7.079218 6.683529 46 H 4.601503 5.562980 4.407053 5.949241 3.821431 47 H 2.673087 8.957346 7.696086 9.110800 8.177096 48 H 2.675443 8.042475 6.624647 8.287361 6.081227 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128246 4.679205 2.436521 0.000000 40 H 4.977236 6.168502 6.063165 4.950504 0.000000 41 H 4.501197 6.270266 4.793162 2.503316 4.298256 42 H 6.415363 7.181845 4.510657 5.360606 4.650394 43 H 6.817139 5.595818 6.657951 8.339776 9.342868 44 H 7.260025 8.336293 3.674931 4.696779 7.128558 45 H 7.993399 6.720376 7.462411 9.316083 11.186728 46 H 5.525598 4.944539 4.318971 5.993799 9.470393 47 H 9.725534 8.521659 8.810696 10.751654 13.286369 48 H 7.841946 7.221248 6.389107 8.062067 11.900637 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478927 7.598375 0.000000 44 H 5.837696 4.163681 9.288343 0.000000 45 H 11.662564 9.220939 2.269540 10.095476 0.000000 46 H 8.469992 7.912973 4.787388 7.344892 4.295206 47 H 13.207954 11.094183 4.716703 11.239935 2.456075 48 H 10.513078 10.057320 6.343996 8.869086 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379338362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2474. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1625 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2474. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3080 367. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000097 -0.000000746 -0.000000577 2 9 0.000000143 -0.000000823 -0.000000262 3 9 -0.000000020 0.000000153 -0.000000176 4 8 0.000000004 0.000000433 0.000000139 5 7 -0.000000238 -0.000000304 0.000000767 6 7 0.000000057 0.000000127 -0.000000351 7 7 -0.000000001 0.000000172 0.000001176 8 7 -0.000000035 -0.000000358 0.000001668 9 7 -0.000000126 0.000001036 0.000000165 10 6 -0.000000001 -0.000000035 0.000000004 11 6 0.000000082 -0.000000132 -0.000000552 12 6 -0.000000009 -0.000000469 0.000000347 13 6 -0.000000032 0.000000001 -0.000000037 14 6 0.000000069 0.000000307 -0.000000890 15 6 0.000000164 -0.000000440 -0.000000502 16 6 0.000000075 -0.000000382 -0.000000163 17 6 -0.000000043 0.000000475 0.000000026 18 6 0.000000028 -0.000000272 -0.000000424 19 6 0.000000011 -0.000000345 -0.000000254 20 6 -0.000000066 0.000000526 -0.000000002 21 6 -0.000000111 -0.000000770 0.000001147 22 6 0.000000148 -0.000000866 -0.000000538 23 6 0.000000071 0.000000132 -0.000000107 24 6 0.000000048 0.000000023 -0.000000304 25 6 -0.000000310 -0.000000214 0.000001301 26 6 0.000000096 -0.000000197 -0.000000356 27 6 -0.000000003 0.000000510 -0.000000122 28 6 0.000000009 0.000000076 -0.000000305 29 6 0.000000014 0.000000768 0.000000044 30 6 -0.000000034 0.000000550 -0.000000063 31 6 -0.000000155 0.000000784 0.000000100 32 1 0.000000102 -0.000000462 -0.000000644 33 1 -0.000000018 -0.000000440 0.000000432 34 1 0.000000010 -0.000000830 0.000000266 35 1 0.000000052 0.000000615 -0.000000736 36 1 0.000000092 0.000000410 -0.000000906 37 1 0.000000154 0.000000208 -0.000001238 38 1 -0.000000069 0.000000445 0.000000516 39 1 -0.000000095 0.000000769 0.000000138 40 1 0.000000103 -0.000000664 -0.000000305 41 1 -0.000000070 0.000000883 0.000000062 42 1 -0.000000074 -0.000001004 0.000000981 43 1 0.000000155 -0.000001040 -0.000000563 44 1 -0.000000269 0.000000302 0.000001766 45 1 0.000000115 -0.000000610 -0.000000469 46 1 -0.000000039 0.000000681 -0.000000081 47 1 0.000000037 -0.000000132 -0.000000265 48 1 -0.000000118 0.000001150 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001766 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000036 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= -8.64D-12 DEPred=-8.11D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.60722779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 -0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12353 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13224 D5 -2.78680 0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D10 -0.99325 0.00000 0.00000 0.00000 0.00000 -0.99325 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0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.545468D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735709 2.573462 2 9 0 -3.567712 -1.080802 1.756222 3 9 0 -7.015166 -1.102655 -1.407330 4 8 0 -0.869542 0.254836 -1.276631 5 7 0 -2.101414 2.039942 0.701055 6 7 0 1.542116 -1.029967 0.243577 7 7 0 -1.792108 2.733224 -0.416292 8 7 0 -3.458186 3.759793 0.705538 9 7 0 8.625537 0.996969 -1.659493 10 6 0 -1.554068 -0.222828 -0.148143 11 6 0 -0.890934 -1.577608 0.259575 12 6 0 -1.412765 0.801642 1.002530 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803685 -2.531194 -0.935096 15 6 0 0.471256 -1.400488 0.875063 16 6 0 -3.968249 -0.876545 0.479096 17 6 0 -3.517116 -0.278013 -1.770391 18 6 0 2.642940 -0.980767 1.068928 19 6 0 -5.306170 -1.098202 0.197460 20 6 0 -4.851313 -0.488161 -2.104646 21 6 0 -3.097133 2.664160 1.352001 22 6 0 2.394492 -1.330952 2.373640 23 6 0 -5.726275 -0.895030 -1.109083 24 6 0 3.935803 -0.567073 0.504065 25 6 0 -2.635851 3.752549 -0.368691 26 6 0 5.120706 -0.612710 1.253609 27 6 0 3.993196 -0.111771 -0.821302 28 6 0 6.326434 -0.211328 0.702659 29 6 0 5.194620 0.291287 -1.382632 30 6 0 6.371501 0.245301 -0.622804 31 6 0 7.614126 0.659709 -1.195122 32 1 0 -1.539168 -2.019391 1.023185 33 1 0 -0.350884 1.020550 1.141930 34 1 0 -1.825746 0.413260 1.933564 35 1 0 -0.142108 -2.116926 -1.697050 36 1 0 -1.792072 -2.691356 -1.373490 37 1 0 -0.407291 -3.498347 -0.614846 38 1 0 -1.043316 1.214372 -1.337377 39 1 0 -2.808362 0.031743 -2.530126 40 1 0 -5.993342 -1.417634 0.971686 41 1 0 -5.213283 -0.341964 -3.116034 42 1 0 -3.514933 2.294119 2.278046 43 1 0 3.077212 -1.367806 3.210361 44 1 0 -2.648512 4.514070 -1.136243 45 1 0 5.108008 -0.972548 2.277370 46 1 0 3.076940 -0.078989 -1.400280 47 1 0 7.237934 -0.251477 1.289554 48 1 0 5.229512 0.643803 -2.408115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434416 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623870 4.273435 6.295123 0.000000 5 N 5.083528 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329261 8.715381 3.126955 4.786328 7 N 5.943732 4.734911 6.555644 2.780956 1.350842 8 N 7.164150 4.954523 6.384335 4.786940 2.190602 9 N 9.356668 12.831975 15.783017 9.531730 11.033017 10 C 3.868395 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680463 2.958960 6.389106 2.405964 1.448624 13 C 5.015973 2.373148 4.138111 2.419065 2.917140 14 C 3.915308 4.121489 6.391106 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027808 4.299473 16 C 5.225326 1.353957 3.590743 3.736923 3.469904 17 C 6.255216 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249366 9.971246 4.400669 5.636391 19 C 6.528648 2.335011 2.344363 4.866963 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671746 21 C 5.965241 3.795996 6.095390 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147146 5.862903 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624602 11.129421 5.190159 6.579006 25 C 7.083935 5.361427 6.620437 4.022213 2.088780 26 C 4.709848 8.715523 12.433827 6.560321 7.713682 27 C 4.973598 8.046737 11.068393 4.897748 6.640159 28 C 6.084225 9.987998 13.536795 7.477764 8.723350 29 C 6.292200 9.408161 12.289124 6.065197 7.786633 30 C 6.770533 10.305643 13.477215 7.270507 8.761485 31 C 8.196128 11.695013 14.736593 8.493715 9.994611 32 H 2.772039 2.352293 6.060888 3.302977 4.110726 33 H 3.292269 3.891146 7.444419 2.589355 2.073134 34 H 3.408382 2.301764 6.355285 3.353323 2.059409 35 H 4.377550 4.973269 6.953532 2.516181 5.183564 36 H 4.786384 3.942318 5.459472 3.088769 5.175385 37 H 3.819866 4.631926 7.073287 3.839013 5.939216 38 H 5.213671 4.605513 6.405974 0.977035 2.440562 39 H 6.462997 4.493011 4.499415 2.319492 3.869518 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470591 42 H 5.868729 3.415433 6.113240 4.877756 2.132966 43 H 2.449010 6.808223 11.101777 6.192166 6.687864 44 H 8.019490 6.365051 7.119604 4.617956 3.129902 45 H 4.442810 8.692033 12.671437 7.061763 7.970924 46 H 4.898034 7.424185 10.143892 3.962505 5.976690 47 H 6.786612 10.847467 14.530952 8.518968 9.634332 48 H 7.114954 9.884691 12.409022 6.215304 8.084467 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609533 10.634259 12.619149 0.000000 10 C 3.223550 2.977719 4.496188 10.363226 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387109 1.547111 13 C 4.667686 3.429263 4.403602 11.811610 1.535048 14 C 3.024192 5.381471 7.022434 10.093707 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517530 4.309030 4.669804 12.910735 2.578574 17 C 5.497030 3.725156 4.736832 12.209910 2.547213 18 C 1.376749 5.972375 7.734901 6.866381 4.435156 19 C 6.848782 5.234993 5.222385 14.210225 3.868332 20 C 6.832543 4.752536 5.280441 13.565739 3.843193 21 C 6.033060 2.198800 1.322379 12.217595 3.600859 22 C 2.313937 6.467523 7.934235 7.778901 4.814400 23 C 7.394418 5.396467 5.486753 14.486447 4.333887 24 C 2.451910 6.674427 8.569331 5.396371 5.539184 25 C 6.379870 1.324081 1.352869 11.665258 4.125835 26 C 3.741734 7.859443 9.644509 4.833329 6.831510 27 C 2.825746 6.459703 8.534831 4.836368 5.589062 28 C 4.875512 8.708224 10.559763 3.510786 7.926305 29 C 4.210825 7.463996 9.553117 3.513664 6.879903 30 C 5.069505 8.536798 10.523255 2.592375 7.953559 31 C 6.464841 9.663503 11.654146 1.162900 9.269888 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931742 2.727349 4.165239 9.403439 2.158223 34 H 4.035029 3.302301 3.920739 11.067073 2.193609 35 H 2.790005 5.280795 7.162725 9.304266 2.824952 36 H 4.061025 5.508384 6.979658 11.054959 2.766180 37 H 3.260365 6.386675 7.983231 10.143527 3.501704 38 H 3.771065 1.927693 4.060082 9.676660 1.934087 39 H 5.267572 3.577578 4.978971 11.507550 2.704054 40 H 7.580472 6.066834 5.770928 15.048756 4.731673 41 H 7.575999 5.333838 5.874452 13.979528 4.713006 42 H 6.384541 3.228064 2.150396 12.828789 4.008293 43 H 3.357448 7.326754 8.676279 7.751874 5.834318 44 H 7.085310 2.103133 2.148642 11.821505 4.961084 45 H 4.105508 8.282522 9.911881 5.634794 7.129408 46 H 2.441783 5.708275 7.866295 5.657898 4.799456 47 H 5.843154 9.662298 11.438459 3.490120 8.908821 48 H 4.840440 7.591849 9.740653 3.495447 7.202464 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487819 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543377 7.039905 5.328386 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169194 6.689520 8.337947 6.600714 4.730885 27 C 5.212648 5.777984 7.045880 5.373697 4.116127 28 C 7.358903 7.810969 9.438496 7.674804 5.977201 29 C 6.574464 7.043223 8.314342 6.644272 5.501768 30 C 7.539533 7.971576 9.434573 7.699983 6.305959 31 C 8.913910 9.291641 10.732739 9.006055 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745172 39 H 3.748196 3.875577 2.128540 3.623741 4.939888 40 H 5.154344 5.089973 3.427464 5.639891 6.465343 41 H 5.621765 5.719645 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613215 43 H 4.949479 5.453522 7.193321 5.796520 3.499383 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358059 6.877023 8.610100 6.906333 4.863031 46 H 4.554668 5.167829 6.194166 4.613995 3.703125 47 H 8.300481 8.719291 10.425325 8.649498 6.876042 48 H 7.036412 7.468417 8.560273 6.974945 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819230 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310696 6.805444 4.513112 4.996267 22 C 6.654341 7.295805 1.373546 8.005631 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797609 1.470274 9.262299 9.166516 25 C 4.891067 4.357386 7.234408 5.566050 5.089738 26 C 9.125711 9.157978 2.511752 10.491469 10.523049 27 C 8.103118 7.571868 2.480184 9.406866 8.945053 28 C 10.318575 10.149675 3.780782 11.677297 11.528210 29 C 9.422740 8.738924 3.760231 10.709527 10.101961 30 C 10.458640 9.968729 4.274034 11.783287 11.343958 31 C 11.803157 11.185473 5.703488 13.113490 12.551176 32 H 2.739081 3.840409 4.309393 3.964936 4.806069 33 H 4.138073 4.493651 3.601886 5.471380 5.750681 34 H 2.892990 4.130118 4.760259 4.172760 5.125794 35 H 4.573130 3.844172 4.086318 5.594150 4.999562 36 H 3.385464 2.992914 5.344235 4.165923 3.840263 37 H 4.555324 4.623510 4.298514 5.515393 5.570463 38 H 4.028243 2.921369 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673531 4.796427 7.078577 4.364082 5.360503 43 H 7.572296 8.335508 2.219037 8.912427 9.585644 44 H 5.780117 4.911280 7.940748 6.351339 5.550896 45 H 9.253187 9.552985 2.745352 10.620590 10.891501 46 H 7.335042 6.607433 2.664310 8.594656 7.969991 47 H 11.252826 11.181908 4.657736 12.619991 12.558921 48 H 9.759419 8.818159 4.628111 10.992006 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063314 8.846821 0.000000 24 C 7.786017 2.540563 9.801304 0.000000 25 C 2.087619 7.659419 5.630177 7.912488 0.000000 26 C 8.847624 3.033577 11.104910 1.402817 9.047183 27 C 7.918447 3.774905 9.755226 1.402566 7.686487 28 C 9.873890 4.416549 12.207279 2.425100 9.858127 29 C 9.047758 4.958019 10.988545 2.425083 8.621177 30 C 9.970244 5.223012 12.161127 2.803999 9.669423 31 C 11.190923 6.628980 13.430969 4.233473 10.738281 32 H 4.946819 4.215609 4.831420 5.688060 6.037824 33 H 3.207408 3.818869 6.134438 4.615529 3.868703 34 H 2.649753 4.587630 5.116977 6.016641 4.136121 35 H 6.394347 4.860310 5.746447 4.886339 6.514140 36 H 6.149231 5.780916 4.332973 6.391114 6.576131 37 H 7.005728 4.634505 5.942485 5.357872 7.589635 38 H 3.681413 5.662935 5.141187 5.599650 3.149105 39 H 4.699353 7.278292 3.375277 7.419478 4.306502 40 H 5.019334 8.504631 2.161953 9.976475 6.308736 41 H 5.786035 9.433602 2.144037 9.841828 5.563819 42 H 1.081225 6.933367 5.151053 8.175995 3.147224 43 H 7.604787 1.080540 9.817458 2.949981 8.465620 44 H 3.132856 8.480297 6.223481 8.477136 1.081300 45 H 9.022544 2.738776 11.351466 2.164044 9.449631 46 H 7.295142 4.034304 8.845751 2.145321 6.955634 47 H 10.738643 5.079315 13.199937 3.408909 10.783025 48 H 9.356994 5.899337 11.139334 3.408914 8.699855 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810710 6.135812 8.077099 7.514725 8.391472 33 H 5.711244 4.899741 6.804195 6.136600 6.993265 34 H 7.054655 6.459492 8.268209 7.765152 8.588253 35 H 6.218221 4.678495 7.157649 5.863362 7.011507 36 H 7.681726 6.358340 8.739054 7.596716 8.708123 37 H 6.509745 5.556600 7.608112 6.806778 7.743836 38 H 6.931566 5.233683 7.778662 6.306027 7.511939 39 H 8.809205 7.014404 9.693012 8.088994 9.378345 40 H 11.146724 10.229908 12.381617 11.560005 12.577643 41 H 11.223120 9.490945 12.155844 10.570248 11.864582 42 H 9.169154 8.471497 10.276751 9.657547 10.504959 43 H 2.928296 4.320990 4.264207 5.322742 5.305432 44 H 9.610204 8.099992 10.308278 8.911079 9.992329 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308635 3.266092 0.000000 34 H 9.947895 2.613179 1.780647 0.000000 35 H 8.253533 3.059570 4.236408 4.734748 0.000000 36 H 9.986892 2.501908 4.709841 4.536120 1.776806 37 H 9.053689 2.480242 4.848698 4.879250 1.774771 38 H 8.676358 4.034271 2.581471 3.457316 3.469739 39 H 10.526388 4.294650 4.527795 4.586461 3.524160 40 H 13.934619 4.494933 6.149069 4.652552 6.469011 41 H 13.009062 5.783253 6.605272 6.127333 5.557052 42 H 11.772432 4.907616 3.594989 2.551402 6.828958 43 H 6.640986 5.149686 4.662026 5.370419 5.916746 44 H 10.962724 6.969926 4.761706 5.188189 7.111024 45 H 4.582913 6.844985 5.921248 7.079239 6.683513 46 H 4.601502 5.562984 4.407017 5.949215 3.821456 47 H 2.673087 8.957343 7.696103 9.110814 8.177085 48 H 2.675442 8.042478 6.624619 8.287340 6.081245 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679207 2.436524 0.000000 40 H 4.977237 6.168502 6.063167 4.950504 0.000000 41 H 4.501199 6.270268 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510658 5.360608 4.650398 43 H 6.817139 5.595817 6.657951 8.339778 9.342863 44 H 7.260023 8.336291 3.674931 4.696777 7.128560 45 H 7.993384 6.720350 7.462426 9.316090 11.186729 46 H 5.525618 4.944571 4.318941 5.993796 9.470386 47 H 9.725524 8.521641 8.810708 10.751661 13.286370 48 H 7.841962 7.221272 6.389084 8.062066 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598373 0.000000 44 H 5.837695 4.163681 9.288344 0.000000 45 H 11.662569 9.220967 2.269545 10.095511 0.000000 46 H 8.469992 7.912934 4.787385 7.344843 4.295206 47 H 13.207960 11.094202 4.716704 11.239962 2.456075 48 H 10.513080 10.057284 6.343992 8.869041 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382120142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3043 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3212 2909. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000218 -0.000001073 -0.000000705 2 9 0.000000058 -0.000000837 -0.000000248 3 9 0.000000018 0.000000167 -0.000000166 4 8 -0.000000105 0.000000384 0.000000162 5 7 -0.000000045 -0.000000497 0.000001115 6 7 -0.000000020 -0.000000181 -0.000000452 7 7 -0.000000187 -0.000000072 0.000000860 8 7 -0.000000217 -0.000000679 0.000001377 9 7 -0.000000077 0.000001043 0.000000147 10 6 -0.000000028 -0.000000056 -0.000000007 11 6 0.000000084 -0.000000155 -0.000000473 12 6 -0.000000009 -0.000000466 0.000000366 13 6 0.000000000 0.000000037 -0.000000058 14 6 0.000000125 0.000000293 -0.000000859 15 6 0.000000034 -0.000000158 -0.000000480 16 6 0.000000036 -0.000000361 -0.000000260 17 6 0.000000014 0.000000464 0.000000121 18 6 0.000000089 -0.000000259 -0.000000386 19 6 0.000000142 -0.000000341 -0.000000139 20 6 -0.000000023 0.000000532 -0.000000029 21 6 -0.000000126 -0.000000400 0.000001011 22 6 0.000000112 -0.000000671 -0.000000427 23 6 -0.000000058 0.000000097 -0.000000137 24 6 0.000000084 -0.000000001 -0.000000257 25 6 -0.000000250 0.000000349 0.000001790 26 6 0.000000101 -0.000000209 -0.000000308 27 6 -0.000000039 0.000000503 -0.000000168 28 6 0.000000040 0.000000063 -0.000000220 29 6 -0.000000021 0.000000769 -0.000000023 30 6 0.000000016 0.000000553 -0.000000063 31 6 -0.000000135 0.000000806 0.000000084 32 1 0.000000165 -0.000000452 -0.000000693 33 1 -0.000000005 -0.000000425 0.000000418 34 1 0.000000051 -0.000000778 0.000000209 35 1 0.000000047 0.000000607 -0.000000737 36 1 0.000000100 0.000000415 -0.000000899 37 1 0.000000148 0.000000203 -0.000001246 38 1 -0.000000134 0.000000458 0.000000508 39 1 -0.000000062 0.000000806 0.000000109 40 1 0.000000082 -0.000000662 -0.000000332 41 1 -0.000000092 0.000000882 0.000000044 42 1 -0.000000005 -0.000001028 0.000000932 43 1 0.000000167 -0.000001021 -0.000000546 44 1 -0.000000237 0.000000237 0.000001776 45 1 0.000000094 -0.000000568 -0.000000470 46 1 -0.000000066 0.000000649 -0.000000086 47 1 0.000000025 -0.000000102 -0.000000274 48 1 -0.000000108 0.000001134 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000497 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 0.000000043 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= 9.55D-12 DEPred=-6.55D-12 R=-1.46D+00 Trust test=-1.46D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.97458230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.654779D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735715 2.573459 2 9 0 -3.567716 -1.080805 1.756219 3 9 0 -7.015165 -1.102650 -1.407338 4 8 0 -0.869542 0.254841 -1.276627 5 7 0 -2.101416 2.039940 0.701064 6 7 0 1.542117 -1.029969 0.243575 7 7 0 -1.792110 2.733227 -0.416280 8 7 0 -3.458192 3.759789 0.705551 9 7 0 8.625539 0.996962 -1.659498 10 6 0 -1.554068 -0.222827 -0.148141 11 6 0 -0.890934 -1.577608 0.259573 12 6 0 -1.412765 0.801640 1.002535 13 6 0 -3.035295 -0.462271 -0.472183 14 6 0 -0.803685 -2.531191 -0.935101 15 6 0 0.471257 -1.400489 0.875061 16 6 0 -3.968251 -0.876544 0.479094 17 6 0 -3.517113 -0.278007 -1.770392 18 6 0 2.642941 -0.980768 1.068927 19 6 0 -5.306171 -1.098201 0.197455 20 6 0 -4.851310 -0.488155 -2.104650 21 6 0 -3.097137 2.664154 1.352011 22 6 0 2.394492 -1.330954 2.373638 23 6 0 -5.726274 -0.895026 -1.109089 24 6 0 3.935804 -0.567074 0.504064 25 6 0 -2.635854 3.752551 -0.368675 26 6 0 5.120702 -0.612679 1.253617 27 6 0 3.993202 -0.111803 -0.821315 28 6 0 6.326430 -0.211299 0.702666 29 6 0 5.194626 0.291252 -1.382645 30 6 0 6.371502 0.245297 -0.622808 31 6 0 7.614128 0.659703 -1.195127 32 1 0 -1.539167 -2.019392 1.023182 33 1 0 -0.350885 1.020549 1.141934 34 1 0 -1.825745 0.413255 1.933568 35 1 0 -0.142108 -2.116921 -1.697054 36 1 0 -1.792072 -2.691352 -1.373494 37 1 0 -0.407291 -3.498345 -0.614853 38 1 0 -1.043318 1.214377 -1.337371 39 1 0 -2.808358 0.031751 -2.530125 40 1 0 -5.993344 -1.417635 0.971679 41 1 0 -5.213279 -0.341955 -3.116037 42 1 0 -3.514937 2.294109 2.278054 43 1 0 3.077212 -1.367810 3.210359 44 1 0 -2.648516 4.514075 -1.136225 45 1 0 5.108000 -0.972488 2.277389 46 1 0 3.076950 -0.079045 -1.400299 47 1 0 7.237925 -0.251423 1.289570 48 1 0 5.229522 0.643743 -2.408137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623870 4.273436 6.295121 0.000000 5 N 5.083529 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329266 8.715381 3.126956 4.786332 7 N 5.943734 4.734910 6.555643 2.780957 1.350842 8 N 7.164152 4.954518 6.384330 4.786940 2.190603 9 N 9.356669 12.831980 15.783015 9.531731 11.033024 10 C 3.868396 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680464 2.958961 6.389107 2.405963 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917139 14 C 3.915308 4.121491 6.391105 2.807660 5.025572 15 C 1.752094 4.146316 7.832277 3.027808 4.299474 16 C 5.225329 1.353957 3.590743 3.736922 3.469903 17 C 6.255216 3.617185 3.612230 2.745426 3.672216 18 C 2.539673 6.249371 9.971246 4.400669 5.636392 19 C 6.528652 2.335011 2.344363 4.866962 4.513536 20 C 7.397161 4.111588 2.355019 4.134265 4.671746 21 C 5.965242 3.795991 6.095388 4.204368 1.343442 22 C 1.713746 5.999309 10.143448 5.147145 5.862902 23 C 7.489790 3.592197 1.339141 4.993807 5.003027 24 C 3.981609 7.624606 11.129421 5.190159 6.579008 25 C 7.083936 5.361425 6.620435 4.022214 2.088780 26 C 4.709848 8.715524 12.433825 6.560316 7.713669 27 C 4.973598 8.046746 11.068394 4.897756 6.640181 28 C 6.084225 9.987999 13.536793 7.477760 8.723340 29 C 6.292201 9.408169 12.289124 6.065204 7.786654 30 C 6.770533 10.305648 13.477214 7.270508 8.761491 31 C 8.196129 11.695018 14.736591 8.493716 9.994618 32 H 2.772039 2.352296 6.060890 3.302977 4.110726 33 H 3.292270 3.891148 7.444420 2.589354 2.073134 34 H 3.408382 2.301766 6.355289 3.353323 2.059409 35 H 4.377550 4.973270 6.953531 2.516183 5.183565 36 H 4.786384 3.942319 5.459471 3.088770 5.175385 37 H 3.819865 4.631929 7.073286 3.839014 5.939217 38 H 5.213671 4.605513 6.405971 0.977034 2.440562 39 H 6.462996 4.493011 4.499416 2.319490 3.869518 40 H 6.929778 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754750 5.470592 42 H 5.868730 3.415427 6.113238 4.877754 2.132966 43 H 2.449010 6.808227 11.101779 6.192165 6.687863 44 H 8.019491 6.365048 7.119602 4.617957 3.129902 45 H 4.442810 8.692030 12.671435 7.061754 7.970897 46 H 4.898035 7.424198 10.143895 3.962521 5.976730 47 H 6.786612 10.847466 14.530949 8.518961 9.634312 48 H 7.114955 9.884702 12.409023 6.215315 8.084500 6 7 8 9 10 6 N 0.000000 7 N 5.070910 0.000000 8 N 6.939618 2.255696 0.000000 9 N 7.609534 10.634266 12.619161 0.000000 10 C 3.223552 2.977720 4.496188 10.363228 0.000000 11 C 2.493973 4.455580 5.939487 10.043630 1.562500 12 C 3.558391 2.426513 3.608686 10.387113 1.547112 13 C 4.667687 3.429263 4.403600 11.811610 1.535048 14 C 3.024191 5.381473 7.022433 10.093705 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517532 4.309029 4.669799 12.910737 2.578575 17 C 5.497029 3.725156 4.736830 12.209908 2.547212 18 C 1.376750 5.972376 7.734904 6.866381 4.435157 19 C 6.848784 5.234992 5.222380 14.210227 3.868332 20 C 6.832543 4.752536 5.280438 13.565736 3.843193 21 C 6.033064 2.198800 1.322379 12.217605 3.600858 22 C 2.313937 6.467522 7.934235 7.778902 4.814399 23 C 7.394418 5.396466 5.486749 14.486446 4.333887 24 C 2.451910 6.674430 8.569335 5.396371 5.539185 25 C 6.379874 1.324081 1.352869 11.665268 4.125837 26 C 3.741736 7.859428 9.644494 4.833329 6.831505 27 C 2.825745 6.459728 8.534859 4.836368 5.589069 28 C 4.875514 8.708212 10.559752 3.510786 7.926301 29 C 4.210824 7.464020 9.553145 3.513664 6.879910 30 C 5.069505 8.536803 10.523263 2.592375 7.953560 31 C 6.464841 9.663509 11.654157 1.162900 9.269890 32 H 3.328823 4.972265 6.097744 10.936929 2.144730 33 H 2.931745 2.727349 4.165240 9.403444 2.158223 34 H 4.035031 3.302301 3.920739 11.067077 2.193609 35 H 2.790003 5.280798 7.162725 9.304263 2.824952 36 H 4.061024 5.508386 6.979656 11.054957 2.766180 37 H 3.260363 6.386677 7.983230 10.143525 3.501704 38 H 3.771068 1.927694 4.060083 9.676664 1.934087 39 H 5.267570 3.577579 4.978971 11.507546 2.704053 40 H 7.580475 6.066832 5.770922 15.048758 4.731674 41 H 7.575997 5.333838 5.874450 13.979524 4.713006 42 H 6.384544 3.228064 2.150396 12.828799 4.008291 43 H 3.357448 7.326753 8.676280 7.751876 5.834318 44 H 7.085314 2.103133 2.148642 11.821515 4.961085 45 H 4.105511 8.282493 9.911849 5.634793 7.129400 46 H 2.441780 5.708320 7.866342 5.657898 4.799469 47 H 5.843156 9.662277 11.438436 3.490120 8.908815 48 H 4.840439 7.591887 9.740696 3.495448 7.202474 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564623 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430591 5.906457 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810588 2.442033 4.682426 6.167719 21 C 4.904416 2.535390 3.620227 6.122288 5.429755 22 C 3.914605 4.574176 6.191599 4.755697 2.439139 23 C 5.071456 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543378 7.039905 5.328386 3.582640 25 C 5.643583 3.476210 4.234973 6.569863 6.144497 26 C 6.169196 6.689509 8.337944 6.600722 4.730887 27 C 5.212647 5.778000 7.045885 5.373686 4.116127 28 C 7.358904 7.810960 9.438493 7.674810 5.977202 29 C 6.574463 7.043238 8.314346 6.644262 5.501768 30 C 7.539533 7.971579 9.434574 7.699982 6.305959 31 C 8.913910 9.291645 10.732739 9.006053 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235992 3.112286 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621765 5.719646 3.427543 5.384585 7.025902 42 H 5.094099 2.876376 3.923199 6.399904 5.613215 43 H 4.949479 5.453521 7.193321 5.796520 3.499384 44 H 6.491990 4.459096 5.035332 7.285576 6.982859 45 H 6.358063 6.877002 8.610095 6.906349 4.863034 46 H 4.554665 5.167859 6.194175 4.613974 3.703123 47 H 8.300483 8.719276 10.425320 8.649508 6.876043 48 H 7.036410 7.468440 8.560280 6.974929 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749316 4.310695 6.805446 4.513108 4.996266 22 C 6.654343 7.295804 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648403 1.387380 1.386451 24 C 7.910150 7.797607 1.470274 9.262301 9.166514 25 C 4.891065 4.357388 7.234410 5.566048 5.089739 26 C 9.125709 9.157974 2.511752 10.491468 10.523046 27 C 8.103124 7.571869 2.480185 9.406871 8.945054 28 C 10.318575 10.149670 3.780783 11.677296 11.528206 29 C 9.422746 8.738925 3.760231 10.709531 10.101961 30 C 10.458643 9.968727 4.274034 11.783288 11.343956 31 C 11.803159 11.185471 5.703488 13.113491 12.551173 32 H 2.739084 3.840410 4.309393 3.964939 4.806070 33 H 4.138074 4.493650 3.601887 5.471381 5.750680 34 H 2.892993 4.130120 4.760259 4.172763 5.125796 35 H 4.573130 3.844170 4.086318 5.594149 4.999560 36 H 3.385464 2.992913 5.344236 4.165922 3.840261 37 H 4.555325 4.623509 4.298514 5.515393 5.570462 38 H 4.028242 2.921367 4.919089 5.086809 4.241242 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673526 4.796425 7.078578 4.364078 5.360501 43 H 7.572298 8.335507 2.219037 8.912429 9.585644 44 H 5.780115 4.911281 7.940749 6.351336 5.550896 45 H 9.253183 9.552979 2.745353 10.620588 10.891497 46 H 7.335051 6.607437 2.664309 8.594662 7.969993 47 H 11.252823 11.181902 4.657736 12.619988 12.558917 48 H 9.759426 8.818162 4.628111 10.992012 10.148718 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063312 8.846822 0.000000 24 C 7.786020 2.540563 9.801304 0.000000 25 C 2.087618 7.659418 5.630176 7.912491 0.000000 26 C 8.847610 3.033576 11.104908 1.402817 9.047167 27 C 7.918472 3.774907 9.755228 1.402567 7.686514 28 C 9.873880 4.416549 12.207277 2.425100 9.858114 29 C 9.047782 4.958020 10.988547 2.425083 8.621203 30 C 9.970252 5.223013 12.161127 2.804000 9.669430 31 C 11.190931 6.628981 13.430968 4.233473 10.738289 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207409 3.818868 6.134439 4.615531 3.868703 34 H 2.649754 4.587628 5.116980 6.016642 4.136122 35 H 6.394347 4.860310 5.746446 4.886339 6.514143 36 H 6.149229 5.780917 4.332972 6.391114 6.576132 37 H 7.005727 4.634506 5.942484 5.357873 7.589637 38 H 3.681413 5.662935 5.141184 5.599652 3.149107 39 H 4.699353 7.278290 3.375277 7.419475 4.306504 40 H 5.019329 8.504634 2.161953 9.976478 6.308733 41 H 5.786034 9.433601 2.144037 9.841825 5.563820 42 H 1.081225 6.933367 5.151051 8.175999 3.147224 43 H 7.604787 1.080540 9.817460 2.949982 8.465619 44 H 3.132855 8.480296 6.223480 8.477139 1.081300 45 H 9.022515 2.738774 11.351464 2.164044 9.449599 46 H 7.295184 4.034306 8.845755 2.145321 6.955682 47 H 10.738622 5.079314 13.199934 3.408909 10.783000 48 H 9.357031 5.899338 11.139336 3.408915 8.699898 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810713 6.135811 8.077101 7.514723 8.391472 33 H 5.711231 4.899761 6.804185 6.136617 6.993269 34 H 7.054644 6.459506 8.268201 7.765165 8.588256 35 H 6.218229 4.678483 7.157656 5.863351 7.011505 36 H 7.681734 6.358330 8.739060 7.596707 8.708121 37 H 6.509759 5.556584 7.608122 6.806764 7.743834 38 H 6.931558 5.233698 7.778656 6.306041 7.511942 39 H 8.809199 7.014404 9.693006 8.088993 9.378342 40 H 11.146725 10.229913 12.381618 11.560010 12.577645 41 H 11.223116 9.490943 12.155840 10.570245 11.864578 42 H 9.169141 8.471520 10.276742 9.657570 10.504966 43 H 2.928295 4.320993 4.264206 5.322745 5.305434 44 H 9.610187 8.100020 10.308265 8.911107 9.992336 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308639 3.266093 0.000000 34 H 9.947898 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236409 4.734749 0.000000 36 H 9.986890 2.501908 4.709842 4.536120 1.776806 37 H 9.053687 2.480242 4.848699 4.879250 1.774771 38 H 8.676362 4.034271 2.581470 3.457317 3.469740 39 H 10.526384 4.294650 4.527794 4.586462 3.524157 40 H 13.934622 4.494937 6.149071 4.652555 6.469011 41 H 13.009057 5.783254 6.605272 6.127335 5.557049 42 H 11.772441 4.907613 3.594990 2.551402 6.828956 43 H 6.640987 5.149686 4.662026 5.370417 5.916746 44 H 10.962733 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844989 5.921222 7.079218 6.683529 46 H 4.601503 5.562980 4.407052 5.949240 3.821431 47 H 2.673087 8.957345 7.696086 9.110799 8.177096 48 H 2.675442 8.042475 6.624646 8.287360 6.081227 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128246 4.679205 2.436521 0.000000 40 H 4.977237 6.168503 6.063165 4.950504 0.000000 41 H 4.501198 6.270266 4.793161 2.503316 4.298257 42 H 6.415363 7.181845 4.510657 5.360607 4.650393 43 H 6.817140 5.595818 6.657950 8.339776 9.342867 44 H 7.260025 8.336293 3.674932 4.696779 7.128556 45 H 7.993399 6.720376 7.462411 9.316083 11.186728 46 H 5.525598 4.944540 4.318971 5.993800 9.470393 47 H 9.725534 8.521659 8.810696 10.751654 13.286369 48 H 7.841947 7.221249 6.389107 8.062068 11.900638 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478927 7.598373 0.000000 44 H 5.837696 4.163680 9.288343 0.000000 45 H 11.662565 9.220938 2.269540 10.095477 0.000000 46 H 8.469992 7.912972 4.787388 7.344892 4.295206 47 H 13.207954 11.094183 4.716703 11.239936 2.456075 48 H 10.513078 10.057319 6.343996 8.869087 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379613905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2426 768. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000094 -0.000000744 -0.000000572 2 9 0.000000143 -0.000000821 -0.000000283 3 9 0.000000011 0.000000159 -0.000000169 4 8 0.000000008 0.000000442 0.000000126 5 7 -0.000000158 -0.000000296 0.000000655 6 7 0.000000144 0.000000159 -0.000000360 7 7 -0.000000054 0.000000221 0.000001230 8 7 -0.000000068 -0.000000239 0.000001641 9 7 -0.000000108 0.000001043 0.000000155 10 6 0.000000046 -0.000000002 0.000000016 11 6 0.000000092 -0.000000136 -0.000000563 12 6 -0.000000013 -0.000000447 0.000000369 13 6 0.000000029 0.000000005 -0.000000026 14 6 0.000000068 0.000000305 -0.000000882 15 6 0.000000113 -0.000000464 -0.000000459 16 6 0.000000047 -0.000000416 -0.000000040 17 6 -0.000000115 0.000000482 -0.000000085 18 6 0.000000085 -0.000000272 -0.000000395 19 6 -0.000000027 -0.000000344 -0.000000294 20 6 -0.000000074 0.000000519 0.000000022 21 6 -0.000000121 -0.000000828 0.000001184 22 6 0.000000133 -0.000000853 -0.000000609 23 6 0.000000080 0.000000139 -0.000000131 24 6 -0.000000019 0.000000018 -0.000000324 25 6 -0.000000242 -0.000000327 0.000001267 26 6 0.000000054 -0.000000213 -0.000000343 27 6 -0.000000000 0.000000505 -0.000000098 28 6 0.000000027 0.000000068 -0.000000277 29 6 -0.000000045 0.000000762 0.000000035 30 6 -0.000000055 0.000000548 -0.000000071 31 6 -0.000000101 0.000000800 0.000000079 32 1 0.000000081 -0.000000462 -0.000000638 33 1 -0.000000035 -0.000000454 0.000000426 34 1 0.000000006 -0.000000840 0.000000277 35 1 0.000000062 0.000000623 -0.000000747 36 1 0.000000076 0.000000409 -0.000000912 37 1 0.000000157 0.000000201 -0.000001235 38 1 -0.000000079 0.000000435 0.000000523 39 1 -0.000000092 0.000000768 0.000000143 40 1 0.000000108 -0.000000663 -0.000000299 41 1 -0.000000058 0.000000881 0.000000081 42 1 -0.000000102 -0.000001026 0.000001038 43 1 0.000000149 -0.000001042 -0.000000571 44 1 -0.000000276 0.000000309 0.000001770 45 1 0.000000116 -0.000000609 -0.000000467 46 1 -0.000000026 0.000000680 -0.000000075 47 1 0.000000051 -0.000000132 -0.000000255 48 1 -0.000000116 0.000001151 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001770 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000041 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 2.50D-11 DEPred=-6.65D-12 R=-3.76D+00 Trust test=-3.76D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.02183996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 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0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 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0.00000 0.00000 0.00000 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00506 D104 -3.12797 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00305 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D108 3.13934 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.887762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735709 2.573462 2 9 0 -3.567712 -1.080803 1.756222 3 9 0 -7.015166 -1.102655 -1.407329 4 8 0 -0.869542 0.254836 -1.276631 5 7 0 -2.101414 2.039942 0.701055 6 7 0 1.542117 -1.029967 0.243577 7 7 0 -1.792108 2.733224 -0.416292 8 7 0 -3.458186 3.759793 0.705538 9 7 0 8.625537 0.996969 -1.659493 10 6 0 -1.554068 -0.222828 -0.148143 11 6 0 -0.890934 -1.577608 0.259575 12 6 0 -1.412765 0.801642 1.002530 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803685 -2.531194 -0.935096 15 6 0 0.471256 -1.400487 0.875063 16 6 0 -3.968249 -0.876545 0.479096 17 6 0 -3.517116 -0.278013 -1.770391 18 6 0 2.642940 -0.980767 1.068928 19 6 0 -5.306170 -1.098202 0.197461 20 6 0 -4.851313 -0.488161 -2.104646 21 6 0 -3.097134 2.664160 1.352001 22 6 0 2.394492 -1.330952 2.373640 23 6 0 -5.726275 -0.895030 -1.109083 24 6 0 3.935803 -0.567073 0.504065 25 6 0 -2.635851 3.752549 -0.368691 26 6 0 5.120706 -0.612710 1.253609 27 6 0 3.993196 -0.111770 -0.821302 28 6 0 6.326434 -0.211329 0.702659 29 6 0 5.194620 0.291287 -1.382631 30 6 0 6.371501 0.245301 -0.622804 31 6 0 7.614126 0.659708 -1.195122 32 1 0 -1.539168 -2.019391 1.023185 33 1 0 -0.350884 1.020550 1.141930 34 1 0 -1.825746 0.413260 1.933564 35 1 0 -0.142108 -2.116926 -1.697050 36 1 0 -1.792071 -2.691356 -1.373490 37 1 0 -0.407291 -3.498347 -0.614846 38 1 0 -1.043316 1.214372 -1.337377 39 1 0 -2.808362 0.031743 -2.530126 40 1 0 -5.993342 -1.417635 0.971686 41 1 0 -5.213284 -0.341964 -3.116033 42 1 0 -3.514933 2.294119 2.278046 43 1 0 3.077211 -1.367805 3.210361 44 1 0 -2.648512 4.514070 -1.136243 45 1 0 5.108009 -0.972549 2.277370 46 1 0 3.076940 -0.078989 -1.400279 47 1 0 7.237934 -0.251478 1.289554 48 1 0 5.229512 0.643804 -2.408115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434415 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623870 4.273435 6.295123 0.000000 5 N 5.083528 3.605891 6.202109 2.935192 0.000000 6 N 2.562773 5.329261 8.715381 3.126955 4.786329 7 N 5.943732 4.734911 6.555644 2.780956 1.350842 8 N 7.164150 4.954523 6.384334 4.786940 2.190602 9 N 9.356668 12.831974 15.783017 9.531730 11.033017 10 C 3.868395 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364775 2.391283 3.840160 12 C 3.680463 2.958960 6.389106 2.405964 1.448624 13 C 5.015973 2.373148 4.138110 2.419065 2.917140 14 C 3.915308 4.121489 6.391106 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027808 4.299472 16 C 5.225326 1.353957 3.590743 3.736923 3.469904 17 C 6.255216 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249366 9.971246 4.400670 5.636392 19 C 6.528647 2.335011 2.344363 4.866964 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671746 21 C 5.965241 3.795996 6.095390 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147146 5.862903 23 C 7.489788 3.592197 1.339141 4.993809 5.003026 24 C 3.981608 7.624601 11.129421 5.190159 6.579006 25 C 7.083935 5.361427 6.620437 4.022213 2.088780 26 C 4.709848 8.715523 12.433827 6.560322 7.713683 27 C 4.973597 8.046737 11.068393 4.897748 6.640158 28 C 6.084225 9.987998 13.536795 7.477765 8.723351 29 C 6.292200 9.408161 12.289124 6.065197 7.786633 30 C 6.770533 10.305642 13.477215 7.270507 8.761485 31 C 8.196128 11.695012 14.736593 8.493715 9.994611 32 H 2.772039 2.352292 6.060888 3.302977 4.110726 33 H 3.292268 3.891146 7.444419 2.589355 2.073134 34 H 3.408382 2.301764 6.355285 3.353323 2.059409 35 H 4.377550 4.973269 6.953533 2.516181 5.183564 36 H 4.786384 3.942319 5.459472 3.088769 5.175385 37 H 3.819866 4.631926 7.073287 3.839013 5.939216 38 H 5.213671 4.605514 6.405974 0.977035 2.440562 39 H 6.462997 4.493011 4.499415 2.319493 3.869518 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470591 42 H 5.868729 3.415433 6.113240 4.877756 2.132966 43 H 2.449010 6.808223 11.101777 6.192166 6.687864 44 H 8.019490 6.365051 7.119604 4.617955 3.129902 45 H 4.442810 8.692033 12.671437 7.061763 7.970925 46 H 4.898034 7.424185 10.143892 3.962505 5.976690 47 H 6.786612 10.847467 14.530952 8.518968 9.634332 48 H 7.114954 9.884690 12.409022 6.215304 8.084467 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939613 2.255696 0.000000 9 N 7.609533 10.634259 12.619149 0.000000 10 C 3.223550 2.977719 4.496188 10.363226 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387109 1.547111 13 C 4.667686 3.429263 4.403602 11.811610 1.535048 14 C 3.024192 5.381471 7.022434 10.093707 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517530 4.309031 4.669804 12.910735 2.578574 17 C 5.497030 3.725156 4.736832 12.209910 2.547213 18 C 1.376750 5.972375 7.734901 6.866381 4.435156 19 C 6.848782 5.234993 5.222385 14.210225 3.868332 20 C 6.832544 4.752536 5.280441 13.565739 3.843193 21 C 6.033061 2.198800 1.322379 12.217595 3.600859 22 C 2.313937 6.467523 7.934235 7.778901 4.814400 23 C 7.394418 5.396467 5.486753 14.486447 4.333887 24 C 2.451910 6.674427 8.569331 5.396371 5.539184 25 C 6.379870 1.324081 1.352869 11.665258 4.125835 26 C 3.741734 7.859443 9.644509 4.833329 6.831510 27 C 2.825746 6.459703 8.534830 4.836368 5.589062 28 C 4.875512 8.708224 10.559763 3.510786 7.926305 29 C 4.210825 7.463996 9.553116 3.513664 6.879903 30 C 5.069505 8.536798 10.523255 2.592375 7.953559 31 C 6.464840 9.663503 11.654146 1.162900 9.269888 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931742 2.727349 4.165239 9.403439 2.158223 34 H 4.035029 3.302301 3.920739 11.067073 2.193609 35 H 2.790005 5.280795 7.162725 9.304265 2.824952 36 H 4.061025 5.508384 6.979658 11.054959 2.766180 37 H 3.260365 6.386675 7.983231 10.143527 3.501704 38 H 3.771065 1.927692 4.060082 9.676660 1.934087 39 H 5.267573 3.577578 4.978971 11.507550 2.704054 40 H 7.580472 6.066834 5.770928 15.048756 4.731673 41 H 7.575999 5.333838 5.874452 13.979528 4.713006 42 H 6.384541 3.228064 2.150396 12.828789 4.008293 43 H 3.357448 7.326754 8.676279 7.751874 5.834318 44 H 7.085310 2.103133 2.148642 11.821505 4.961084 45 H 4.105508 8.282522 9.911882 5.634794 7.129408 46 H 2.441783 5.708274 7.866294 5.657898 4.799455 47 H 5.843154 9.662298 11.438459 3.490120 8.908821 48 H 4.840440 7.591849 9.740652 3.495447 7.202463 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543377 7.039905 5.328386 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169194 6.689520 8.337947 6.600714 4.730885 27 C 5.212648 5.777983 7.045880 5.373697 4.116127 28 C 7.358903 7.810969 9.438496 7.674804 5.977201 29 C 6.574464 7.043223 8.314342 6.644272 5.501768 30 C 7.539533 7.971576 9.434573 7.699983 6.305959 31 C 8.913910 9.291640 10.732739 9.006054 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745172 39 H 3.748196 3.875577 2.128540 3.623741 4.939888 40 H 5.154343 5.089973 3.427464 5.639891 6.465343 41 H 5.621765 5.719645 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613215 43 H 4.949479 5.453522 7.193321 5.796520 3.499383 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358059 6.877024 8.610100 6.906333 4.863031 46 H 4.554668 5.167828 6.194166 4.613995 3.703125 47 H 8.300481 8.719291 10.425325 8.649497 6.876042 48 H 7.036412 7.468416 8.560273 6.974945 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819230 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310695 6.805444 4.513111 4.996267 22 C 6.654341 7.295805 1.373546 8.005631 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797609 1.470274 9.262299 9.166516 25 C 4.891067 4.357386 7.234408 5.566050 5.089738 26 C 9.125711 9.157979 2.511752 10.491469 10.523049 27 C 8.103118 7.571868 2.480184 9.406866 8.945053 28 C 10.318575 10.149675 3.780782 11.677297 11.528210 29 C 9.422740 8.738925 3.760231 10.709527 10.101961 30 C 10.458640 9.968729 4.274034 11.783287 11.343958 31 C 11.803157 11.185473 5.703488 13.113489 12.551176 32 H 2.739081 3.840409 4.309393 3.964936 4.806069 33 H 4.138073 4.493651 3.601886 5.471379 5.750681 34 H 2.892990 4.130118 4.760259 4.172760 5.125794 35 H 4.573130 3.844172 4.086318 5.594150 4.999562 36 H 3.385464 2.992914 5.344235 4.165923 3.840263 37 H 4.555324 4.623510 4.298514 5.515393 5.570463 38 H 4.028243 2.921370 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841985 2.166063 8.924250 3.399966 1.084112 42 H 3.673530 4.796427 7.078577 4.364082 5.360503 43 H 7.572295 8.335508 2.219036 8.912426 9.585644 44 H 5.780117 4.911280 7.940748 6.351339 5.550896 45 H 9.253187 9.552985 2.745352 10.620590 10.891501 46 H 7.335042 6.607433 2.664310 8.594656 7.969991 47 H 11.252826 11.181908 4.657736 12.619991 12.558922 48 H 9.759419 8.818159 4.628111 10.992006 10.148718 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063314 8.846821 0.000000 24 C 7.786017 2.540563 9.801304 0.000000 25 C 2.087619 7.659419 5.630177 7.912488 0.000000 26 C 8.847624 3.033577 11.104910 1.402817 9.047183 27 C 7.918447 3.774905 9.755226 1.402566 7.686487 28 C 9.873890 4.416549 12.207279 2.425100 9.858127 29 C 9.047757 4.958019 10.988545 2.425083 8.621176 30 C 9.970244 5.223012 12.161127 2.803999 9.669423 31 C 11.190923 6.628980 13.430969 4.233473 10.738281 32 H 4.946819 4.215609 4.831420 5.688060 6.037824 33 H 3.207408 3.818869 6.134438 4.615529 3.868703 34 H 2.649754 4.587630 5.116976 6.016641 4.136121 35 H 6.394347 4.860310 5.746448 4.886339 6.514140 36 H 6.149231 5.780916 4.332974 6.391114 6.576131 37 H 7.005728 4.634505 5.942484 5.357872 7.589635 38 H 3.681413 5.662935 5.141187 5.599650 3.149105 39 H 4.699353 7.278293 3.375277 7.419479 4.306502 40 H 5.019333 8.504630 2.161953 9.976475 6.308736 41 H 5.786035 9.433602 2.144037 9.841828 5.563819 42 H 1.081225 6.933367 5.151053 8.175996 3.147224 43 H 7.604787 1.080540 9.817458 2.949981 8.465620 44 H 3.132855 8.480297 6.223481 8.477136 1.081300 45 H 9.022545 2.738776 11.351466 2.164044 9.449632 46 H 7.295142 4.034304 8.845751 2.145321 6.955633 47 H 10.738644 5.079315 13.199937 3.408909 10.783025 48 H 9.356993 5.899337 11.139334 3.408914 8.699854 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711245 4.899741 6.804195 6.136599 6.993265 34 H 7.054655 6.459492 8.268209 7.765151 8.588253 35 H 6.218221 4.678495 7.157649 5.863362 7.011506 36 H 7.681726 6.358340 8.739054 7.596716 8.708123 37 H 6.509745 5.556601 7.608112 6.806778 7.743836 38 H 6.931566 5.233683 7.778662 6.306027 7.511939 39 H 8.809205 7.014404 9.693012 8.088994 9.378346 40 H 11.146724 10.229908 12.381617 11.560005 12.577643 41 H 11.223120 9.490945 12.155845 10.570248 11.864582 42 H 9.169155 8.471497 10.276752 9.657547 10.504959 43 H 2.928296 4.320990 4.264207 5.322742 5.305432 44 H 9.610204 8.099992 10.308279 8.911079 9.992329 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308635 3.266092 0.000000 34 H 9.947895 2.613179 1.780647 0.000000 35 H 8.253533 3.059570 4.236408 4.734748 0.000000 36 H 9.986892 2.501908 4.709841 4.536119 1.776806 37 H 9.053689 2.480242 4.848698 4.879250 1.774771 38 H 8.676358 4.034271 2.581471 3.457316 3.469739 39 H 10.526388 4.294650 4.527795 4.586461 3.524160 40 H 13.934619 4.494933 6.149069 4.652551 6.469011 41 H 13.009062 5.783252 6.605272 6.127333 5.557052 42 H 11.772432 4.907616 3.594989 2.551402 6.828958 43 H 6.640986 5.149686 4.662026 5.370419 5.916746 44 H 10.962724 6.969926 4.761706 5.188189 7.111024 45 H 4.582913 6.844985 5.921248 7.079239 6.683513 46 H 4.601502 5.562984 4.407016 5.949215 3.821456 47 H 2.673087 8.957343 7.696104 9.110814 8.177085 48 H 2.675442 8.042478 6.624618 8.287339 6.081245 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128246 4.679207 2.436524 0.000000 40 H 4.977237 6.168501 6.063167 4.950504 0.000000 41 H 4.501199 6.270268 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510658 5.360607 4.650398 43 H 6.817139 5.595817 6.657951 8.339778 9.342863 44 H 7.260023 8.336291 3.674930 4.696777 7.128560 45 H 7.993384 6.720350 7.462427 9.316091 11.186729 46 H 5.525618 4.944571 4.318940 5.993796 9.470386 47 H 9.725523 8.521641 8.810708 10.751662 13.286370 48 H 7.841962 7.221272 6.389084 8.062066 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478928 7.598373 0.000000 44 H 5.837695 4.163681 9.288344 0.000000 45 H 11.662569 9.220968 2.269546 10.095511 0.000000 46 H 8.469993 7.912933 4.787385 7.344842 4.295206 47 H 13.207960 11.094203 4.716704 11.239962 2.456075 48 H 10.513080 10.057284 6.343992 8.869040 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382217826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3136 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2580 207. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000201 -0.000001105 -0.000000651 2 9 0.000000050 -0.000000834 -0.000000267 3 9 -0.000000001 0.000000163 -0.000000168 4 8 -0.000000134 0.000000439 0.000000182 5 7 0.000000030 -0.000000359 0.000000897 6 7 0.000000062 -0.000000181 -0.000000384 7 7 -0.000000350 -0.000000122 0.000001078 8 7 -0.000000390 -0.000000499 0.000001396 9 7 -0.000000097 0.000001038 0.000000155 10 6 -0.000000023 -0.000000026 -0.000000003 11 6 0.000000061 -0.000000151 -0.000000486 12 6 -0.000000032 -0.000000376 0.000000394 13 6 -0.000000015 0.000000023 -0.000000104 14 6 0.000000126 0.000000290 -0.000000872 15 6 0.000000069 -0.000000140 -0.000000517 16 6 0.000000076 -0.000000360 -0.000000234 17 6 0.000000019 0.000000464 0.000000133 18 6 0.000000057 -0.000000253 -0.000000438 19 6 0.000000128 -0.000000344 -0.000000143 20 6 -0.000000000 0.000000534 -0.000000019 21 6 0.000000011 -0.000000652 0.000001085 22 6 0.000000152 -0.000000634 -0.000000508 23 6 -0.000000045 0.000000105 -0.000000156 24 6 0.000000052 -0.000000010 -0.000000254 25 6 -0.000000007 0.000000218 0.000001643 26 6 -0.000000016 -0.000000218 -0.000000342 27 6 -0.000000068 0.000000468 -0.000000075 28 6 0.000000022 0.000000002 -0.000000058 29 6 -0.000000200 0.000000763 -0.000000092 30 6 -0.000000076 0.000000526 -0.000000032 31 6 0.000000135 0.000000894 -0.000000037 32 1 0.000000164 -0.000000461 -0.000000683 33 1 -0.000000041 -0.000000446 0.000000417 34 1 0.000000058 -0.000000785 0.000000204 35 1 0.000000046 0.000000607 -0.000000731 36 1 0.000000102 0.000000415 -0.000000895 37 1 0.000000151 0.000000197 -0.000001243 38 1 -0.000000118 0.000000408 0.000000501 39 1 -0.000000073 0.000000799 0.000000128 40 1 0.000000075 -0.000000666 -0.000000322 41 1 -0.000000093 0.000000881 0.000000047 42 1 -0.000000038 -0.000001014 0.000000963 43 1 0.000000155 -0.000001024 -0.000000543 44 1 -0.000000269 0.000000281 0.000001774 45 1 0.000000112 -0.000000556 -0.000000476 46 1 -0.000000024 0.000000649 -0.000000081 47 1 0.000000076 -0.000000091 -0.000000265 48 1 -0.000000078 0.000001145 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001774 RMS 0.000000496 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 0.000000044 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -1.55D-11 DEPred=-6.89D-12 R= 2.24D+00 Trust test= 2.24D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.56340259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 -0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00645 0.00000 0.00000 0.00000 0.00000 0.00646 D2 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.13224 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 -0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00073 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99325 -0.00000 0.00000 -0.00000 -0.00000 -0.99325 D11 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3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.226556D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735715 2.573458 2 9 0 -3.567716 -1.080807 1.756218 3 9 0 -7.015164 -1.102651 -1.407340 4 8 0 -0.869542 0.254843 -1.276626 5 7 0 -2.101416 2.039940 0.701066 6 7 0 1.542118 -1.029969 0.243574 7 7 0 -1.792110 2.733228 -0.416277 8 7 0 -3.458193 3.759789 0.705554 9 7 0 8.625540 0.996959 -1.659500 10 6 0 -1.554068 -0.222826 -0.148140 11 6 0 -0.890934 -1.577607 0.259572 12 6 0 -1.412766 0.801640 1.002537 13 6 0 -3.035295 -0.462271 -0.472183 14 6 0 -0.803685 -2.531189 -0.935102 15 6 0 0.471257 -1.400489 0.875061 16 6 0 -3.968251 -0.876545 0.479093 17 6 0 -3.517113 -0.278005 -1.770392 18 6 0 2.642941 -0.980767 1.068926 19 6 0 -5.306171 -1.098202 0.197454 20 6 0 -4.851310 -0.488153 -2.104650 21 6 0 -3.097139 2.664153 1.352013 22 6 0 2.394492 -1.330953 2.373637 23 6 0 -5.726274 -0.895026 -1.109090 24 6 0 3.935804 -0.567074 0.504063 25 6 0 -2.635854 3.752552 -0.368672 26 6 0 5.120701 -0.612672 1.253619 27 6 0 3.993203 -0.111811 -0.821317 28 6 0 6.326429 -0.211293 0.702668 29 6 0 5.194628 0.291244 -1.382648 30 6 0 6.371503 0.245296 -0.622809 31 6 0 7.614129 0.659700 -1.195128 32 1 0 -1.539167 -2.019393 1.023181 33 1 0 -0.350886 1.020548 1.141937 34 1 0 -1.825747 0.413254 1.933570 35 1 0 -0.142108 -2.116919 -1.697055 36 1 0 -1.792071 -2.691350 -1.373495 37 1 0 -0.407291 -3.498343 -0.614855 38 1 0 -1.043318 1.214379 -1.337369 39 1 0 -2.808358 0.031754 -2.530124 40 1 0 -5.993345 -1.417637 0.971677 41 1 0 -5.213278 -0.341953 -3.116038 42 1 0 -3.514939 2.294107 2.278056 43 1 0 3.077212 -1.367810 3.210358 44 1 0 -2.648515 4.514076 -1.136221 45 1 0 5.107998 -0.972475 2.277393 46 1 0 3.076953 -0.079057 -1.400304 47 1 0 7.237924 -0.251412 1.289573 48 1 0 5.229525 0.643729 -2.408142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623869 4.273436 6.295121 0.000000 5 N 5.083528 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329266 8.715381 3.126956 4.786333 7 N 5.943732 4.734910 6.555643 2.780957 1.350842 8 N 7.164151 4.954519 6.384331 4.786940 2.190603 9 N 9.356669 12.831981 15.783015 9.531732 11.033027 10 C 3.868395 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106754 6.364776 2.391283 3.840161 12 C 3.680464 2.958962 6.389107 2.405964 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917140 14 C 3.915308 4.121490 6.391104 2.807660 5.025572 15 C 1.752095 4.146316 7.832277 3.027808 4.299474 16 C 5.225329 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745426 3.672216 18 C 2.539673 6.249372 9.971246 4.400669 5.636393 19 C 6.528652 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134265 4.671746 21 C 5.965241 3.795992 6.095389 4.204367 1.343442 22 C 1.713746 5.999309 10.143448 5.147144 5.862901 23 C 7.489791 3.592197 1.339141 4.993807 5.003027 24 C 3.981609 7.624607 11.129421 5.190159 6.579009 25 C 7.083935 5.361426 6.620436 4.022214 2.088780 26 C 4.709848 8.715523 12.433825 6.560315 7.713666 27 C 4.973598 8.046748 11.068394 4.897758 6.640186 28 C 6.084225 9.987999 13.536793 7.477759 8.723338 29 C 6.292201 9.408171 12.289124 6.065206 7.786660 30 C 6.770533 10.305649 13.477214 7.270509 8.761493 31 C 8.196129 11.695019 14.736592 8.493716 9.994620 32 H 2.772039 2.352296 6.060890 3.302977 4.110726 33 H 3.292269 3.891148 7.444420 2.589354 2.073134 34 H 3.408382 2.301767 6.355289 3.353323 2.059409 35 H 4.377550 4.973270 6.953530 2.516183 5.183565 36 H 4.786384 3.942318 5.459470 3.088770 5.175385 37 H 3.819866 4.631928 7.073286 3.839014 5.939217 38 H 5.213671 4.605513 6.405972 0.977034 2.440562 39 H 6.462996 4.493011 4.499415 2.319490 3.869518 40 H 6.929778 2.571504 2.608266 5.839984 5.212982 41 H 8.352814 5.195446 2.597134 4.754750 5.470592 42 H 5.868730 3.415428 6.113238 4.877754 2.132966 43 H 2.449010 6.808228 11.101779 6.192164 6.687862 44 H 8.019490 6.365049 7.119603 4.617957 3.129902 45 H 4.442810 8.692029 12.671435 7.061752 7.970891 46 H 4.898035 7.424201 10.143895 3.962525 5.976739 47 H 6.786612 10.847465 14.530948 8.518959 9.634309 48 H 7.114955 9.884704 12.409023 6.215318 8.084509 6 7 8 9 10 6 N 0.000000 7 N 5.070910 0.000000 8 N 6.939619 2.255696 0.000000 9 N 7.609534 10.634269 12.619164 0.000000 10 C 3.223552 2.977720 4.496188 10.363229 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558392 2.426513 3.608685 10.387116 1.547112 13 C 4.667687 3.429263 4.403600 11.811611 1.535048 14 C 3.024190 5.381473 7.022433 10.093704 2.551651 15 C 1.297229 4.886512 6.488279 8.869278 2.556516 16 C 5.517533 4.309030 4.669801 12.910738 2.578575 17 C 5.497029 3.725156 4.736830 12.209908 2.547212 18 C 1.376750 5.972376 7.734904 6.866382 4.435157 19 C 6.848784 5.234992 5.222381 14.210227 3.868332 20 C 6.832542 4.752536 5.280439 13.565736 3.843193 21 C 6.033065 2.198800 1.322379 12.217608 3.600858 22 C 2.313936 6.467521 7.934234 7.778903 4.814399 23 C 7.394418 5.396467 5.486750 14.486446 4.333887 24 C 2.451910 6.674430 8.569336 5.396372 5.539185 25 C 6.379875 1.324081 1.352869 11.665270 4.125836 26 C 3.741736 7.859425 9.644491 4.833329 6.831505 27 C 2.825744 6.459733 8.534865 4.836369 5.589071 28 C 4.875514 8.708210 10.559750 3.510786 7.926301 29 C 4.210824 7.464025 9.553151 3.513664 6.879912 30 C 5.069505 8.536805 10.523266 2.592375 7.953561 31 C 6.464841 9.663512 11.654160 1.162900 9.269891 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931747 2.727349 4.165240 9.403447 2.158223 34 H 4.035033 3.302301 3.920739 11.067080 2.193609 35 H 2.790003 5.280797 7.162725 9.304262 2.824952 36 H 4.061024 5.508386 6.979656 11.054956 2.766180 37 H 3.260363 6.386676 7.983230 10.143523 3.501704 38 H 3.771068 1.927694 4.060082 9.676665 1.934087 39 H 5.267570 3.577579 4.978970 11.507547 2.704053 40 H 7.580476 6.066833 5.770923 15.048759 4.731674 41 H 7.575997 5.333838 5.874450 13.979523 4.713006 42 H 6.384546 3.228064 2.150396 12.828803 4.008291 43 H 3.357448 7.326752 8.676280 7.751877 5.834317 44 H 7.085314 2.103133 2.148642 11.821517 4.961085 45 H 4.105512 8.282487 9.911842 5.634794 7.129398 46 H 2.441779 5.708330 7.866352 5.657899 4.799473 47 H 5.843156 9.662273 11.438431 3.490120 8.908814 48 H 4.840438 7.591896 9.740707 3.495448 7.202477 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564623 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430592 5.906457 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858860 5.824878 20 C 4.739307 4.810588 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574176 6.191599 4.755697 2.439139 23 C 5.071456 5.093524 2.798980 5.190297 6.527000 24 C 4.937444 5.543379 7.039905 5.328386 3.582640 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169196 6.689507 8.337943 6.600724 4.730887 27 C 5.212646 5.778005 7.045886 5.373683 4.116126 28 C 7.358905 7.810960 9.438493 7.674811 5.977202 29 C 6.574463 7.043243 8.314347 6.644259 5.501767 30 C 7.539533 7.971581 9.434574 7.699981 6.305959 31 C 8.913910 9.291647 10.732740 9.006052 7.716909 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550873 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745172 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639891 6.465346 41 H 5.621765 5.719646 3.427543 5.384585 7.025902 42 H 5.094100 2.876376 3.923199 6.399904 5.613216 43 H 4.949478 5.453521 7.193321 5.796520 3.499383 44 H 6.491990 4.459096 5.035332 7.285576 6.982858 45 H 6.358063 6.876998 8.610093 6.906352 4.863034 46 H 4.554664 5.167866 6.194178 4.613969 3.703122 47 H 8.300483 8.719274 10.425319 8.649510 6.876044 48 H 7.036409 7.468447 8.560282 6.974925 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997603 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749317 4.310694 6.805447 4.513109 4.996266 22 C 6.654343 7.295804 1.373546 8.005634 8.559615 23 C 2.369243 2.387137 8.648403 1.387380 1.386451 24 C 7.910150 7.797607 1.470274 9.262301 9.166514 25 C 4.891066 4.357388 7.234409 5.566049 5.089739 26 C 9.125709 9.157973 2.511752 10.491468 10.523045 27 C 8.103125 7.571870 2.480184 9.406872 8.945054 28 C 10.318575 10.149670 3.780783 11.677296 11.528206 29 C 9.422747 8.738926 3.760231 10.709532 10.101961 30 C 10.458643 9.968727 4.274034 11.783289 11.343955 31 C 11.803160 11.185471 5.703489 13.113492 12.551174 32 H 2.739084 3.840410 4.309393 3.964939 4.806070 33 H 4.138074 4.493651 3.601888 5.471381 5.750680 34 H 2.892993 4.130120 4.760260 4.172763 5.125796 35 H 4.573129 3.844169 4.086318 5.594148 4.999559 36 H 3.385463 2.992913 5.344236 4.165921 3.840261 37 H 4.555325 4.623509 4.298514 5.515393 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673527 4.796425 7.078580 4.364078 5.360501 43 H 7.572298 8.335507 2.219037 8.912430 9.585644 44 H 5.780116 4.911281 7.940749 6.351338 5.550897 45 H 9.253182 9.552978 2.745353 10.620587 10.891496 46 H 7.335054 6.607439 2.664309 8.594664 7.969994 47 H 11.252823 11.181901 4.657736 12.619988 12.558916 48 H 9.759428 8.818163 4.628111 10.992013 10.148719 21 22 23 24 25 21 C 0.000000 22 C 6.867503 0.000000 23 C 5.063313 8.846822 0.000000 24 C 7.786022 2.540563 9.801304 0.000000 25 C 2.087619 7.659417 5.630177 7.912492 0.000000 26 C 8.847607 3.033576 11.104908 1.402817 9.047163 27 C 7.918478 3.774907 9.755228 1.402566 7.686520 28 C 9.873878 4.416549 12.207277 2.425100 9.858111 29 C 9.047788 4.958020 10.988547 2.425083 8.621209 30 C 9.970254 5.223013 12.161127 2.804000 9.669432 31 C 11.190934 6.628981 13.430969 4.233474 10.738292 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207409 3.818867 6.134439 4.615532 3.868703 34 H 2.649753 4.587629 5.116980 6.016644 4.136121 35 H 6.394347 4.860310 5.746445 4.886339 6.514143 36 H 6.149229 5.780917 4.332971 6.391114 6.576132 37 H 7.005727 4.634507 5.942484 5.357872 7.589636 38 H 3.681413 5.662934 5.141184 5.599652 3.149106 39 H 4.699352 7.278289 3.375277 7.419475 4.306504 40 H 5.019331 8.504635 2.161953 9.976478 6.308735 41 H 5.786034 9.433601 2.144037 9.841825 5.563821 42 H 1.081225 6.933367 5.151051 8.176000 3.147224 43 H 7.604787 1.080540 9.817460 2.949982 8.465618 44 H 3.132855 8.480294 6.223481 8.477139 1.081300 45 H 9.022509 2.738774 11.351463 2.164044 9.449592 46 H 7.295194 4.034306 8.845756 2.145320 6.955692 47 H 10.738619 5.079314 13.199933 3.408909 10.782995 48 H 9.357040 5.899339 11.139337 3.408915 8.699908 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810713 6.135810 8.077101 7.514723 8.391472 33 H 5.711229 4.899767 6.804184 6.136623 6.993272 34 H 7.054643 6.459511 8.268201 7.765169 8.588259 35 H 6.218231 4.678480 7.157657 5.863348 7.011504 36 H 7.681735 6.358328 8.739061 7.596705 8.708121 37 H 6.509761 5.556580 7.608124 6.806759 7.743832 38 H 6.931556 5.233702 7.778654 6.306044 7.511943 39 H 8.809198 7.014404 9.693005 8.088994 9.378342 40 H 11.146724 10.229915 12.381618 11.560011 12.577646 41 H 11.223115 9.490943 12.155839 10.570245 11.864577 42 H 9.169139 8.471527 10.276741 9.657576 10.504969 43 H 2.928294 4.320993 4.264206 5.322746 5.305434 44 H 9.610182 8.100026 10.308261 8.911113 9.992337 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308643 3.266092 0.000000 34 H 9.947901 2.613179 1.780647 0.000000 35 H 8.253530 3.059570 4.236409 4.734749 0.000000 36 H 9.986889 2.501908 4.709842 4.536120 1.776806 37 H 9.053685 2.480242 4.848699 4.879250 1.774771 38 H 8.676363 4.034271 2.581471 3.457317 3.469740 39 H 10.526384 4.294651 4.527794 4.586462 3.524157 40 H 13.934623 4.494937 6.149071 4.652555 6.469010 41 H 13.009057 5.783254 6.605272 6.127335 5.557048 42 H 11.772444 4.907613 3.594990 2.551402 6.828956 43 H 6.640988 5.149686 4.662025 5.370418 5.916747 44 H 10.962735 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844990 5.921217 7.079214 6.683532 46 H 4.601503 5.562980 4.407062 5.949247 3.821425 47 H 2.673087 8.957346 7.696084 9.110798 8.177098 48 H 2.675443 8.042474 6.624654 8.287366 6.081222 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128246 4.679206 2.436521 0.000000 40 H 4.977236 6.168502 6.063165 4.950504 0.000000 41 H 4.501197 6.270266 4.793162 2.503316 4.298257 42 H 6.415363 7.181845 4.510657 5.360606 4.650394 43 H 6.817140 5.595819 6.657950 8.339775 9.342868 44 H 7.260025 8.336293 3.674932 4.696779 7.128558 45 H 7.993402 6.720381 7.462407 9.316082 11.186727 46 H 5.525594 4.944532 4.318977 5.993801 9.470395 47 H 9.725536 8.521661 8.810694 10.751653 13.286369 48 H 7.841943 7.221242 6.389112 8.062069 11.900639 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478926 7.598374 0.000000 44 H 5.837696 4.163681 9.288342 0.000000 45 H 11.662564 9.220933 2.269538 10.095469 0.000000 46 H 8.469993 7.912982 4.787388 7.344903 4.295206 47 H 13.207953 11.094180 4.716702 11.239930 2.456075 48 H 10.513079 10.057328 6.343996 8.869097 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0378964075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000109 -0.000000710 -0.000000600 2 9 0.000000153 -0.000000825 -0.000000251 3 9 0.000000024 0.000000160 -0.000000166 4 8 0.000000012 0.000000414 0.000000128 5 7 -0.000000207 -0.000000337 0.000000737 6 7 0.000000054 0.000000146 -0.000000377 7 7 0.000000022 0.000000234 0.000001160 8 7 0.000000008 -0.000000340 0.000001664 9 7 -0.000000129 0.000001035 0.000000166 10 6 0.000000041 -0.000000030 0.000000002 11 6 0.000000100 -0.000000138 -0.000000558 12 6 -0.000000008 -0.000000495 0.000000341 13 6 0.000000022 0.000000015 -0.000000012 14 6 0.000000065 0.000000303 -0.000000883 15 6 0.000000110 -0.000000474 -0.000000472 16 6 0.000000024 -0.000000401 -0.000000100 17 6 -0.000000100 0.000000480 -0.000000058 18 6 0.000000065 -0.000000271 -0.000000369 19 6 -0.000000016 -0.000000342 -0.000000293 20 6 -0.000000092 0.000000516 0.000000020 21 6 -0.000000177 -0.000000721 0.000001149 22 6 0.000000133 -0.000000892 -0.000000532 23 6 0.000000069 0.000000133 -0.000000115 24 6 0.000000041 0.000000028 -0.000000311 25 6 -0.000000353 -0.000000261 0.000001307 26 6 0.000000118 -0.000000196 -0.000000349 27 6 0.000000018 0.000000519 -0.000000140 28 6 0.000000014 0.000000086 -0.000000331 29 6 0.000000040 0.000000769 0.000000058 30 6 -0.000000033 0.000000553 -0.000000069 31 6 -0.000000182 0.000000774 0.000000113 32 1 0.000000091 -0.000000461 -0.000000639 33 1 -0.000000004 -0.000000441 0.000000431 34 1 -0.000000001 -0.000000840 0.000000279 35 1 0.000000059 0.000000621 -0.000000744 36 1 0.000000081 0.000000408 -0.000000911 37 1 0.000000154 0.000000207 -0.000001236 38 1 -0.000000082 0.000000459 0.000000531 39 1 -0.000000081 0.000000773 0.000000132 40 1 0.000000115 -0.000000661 -0.000000306 41 1 -0.000000060 0.000000882 0.000000073 42 1 -0.000000078 -0.000001012 0.000000995 43 1 0.000000152 -0.000001042 -0.000000573 44 1 -0.000000268 0.000000290 0.000001779 45 1 0.000000115 -0.000000614 -0.000000465 46 1 -0.000000053 0.000000684 -0.000000088 47 1 0.000000032 -0.000000135 -0.000000266 48 1 -0.000000121 0.000001150 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001779 RMS 0.000000497 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 0.000000041 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -1.59D-11 DEPred=-9.23D-12 R= 1.73D+00 Trust test= 1.73D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.42266364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. 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 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -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 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.495230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735708 2.573462 2 9 0 -3.567712 -1.080803 1.756221 3 9 0 -7.015166 -1.102655 -1.407330 4 8 0 -0.869542 0.254837 -1.276630 5 7 0 -2.101415 2.039942 0.701055 6 7 0 1.542117 -1.029967 0.243577 7 7 0 -1.792108 2.733224 -0.416291 8 7 0 -3.458187 3.759793 0.705539 9 7 0 8.625538 0.996967 -1.659494 10 6 0 -1.554068 -0.222828 -0.148143 11 6 0 -0.890934 -1.577608 0.259574 12 6 0 -1.412765 0.801642 1.002530 13 6 0 -3.035296 -0.462273 -0.472183 14 6 0 -0.803684 -2.531193 -0.935097 15 6 0 0.471256 -1.400487 0.875063 16 6 0 -3.968249 -0.876545 0.479096 17 6 0 -3.517116 -0.278012 -1.770391 18 6 0 2.642941 -0.980766 1.068928 19 6 0 -5.306170 -1.098203 0.197460 20 6 0 -4.851313 -0.488160 -2.104647 21 6 0 -3.097134 2.664159 1.352002 22 6 0 2.394492 -1.330951 2.373640 23 6 0 -5.726275 -0.895030 -1.109083 24 6 0 3.935803 -0.567073 0.504065 25 6 0 -2.635852 3.752549 -0.368690 26 6 0 5.120706 -0.612708 1.253609 27 6 0 3.993196 -0.111773 -0.821303 28 6 0 6.326434 -0.211327 0.702659 29 6 0 5.194621 0.291284 -1.382633 30 6 0 6.371502 0.245300 -0.622805 31 6 0 7.614127 0.659707 -1.195123 32 1 0 -1.539168 -2.019391 1.023184 33 1 0 -0.350885 1.020550 1.141931 34 1 0 -1.825747 0.413259 1.933565 35 1 0 -0.142108 -2.116925 -1.697051 36 1 0 -1.792071 -2.691355 -1.373490 37 1 0 -0.407291 -3.498346 -0.614847 38 1 0 -1.043316 1.214373 -1.337376 39 1 0 -2.808362 0.031744 -2.530126 40 1 0 -5.993342 -1.417636 0.971686 41 1 0 -5.213283 -0.341963 -3.116033 42 1 0 -3.514934 2.294118 2.278047 43 1 0 3.077211 -1.367805 3.210361 44 1 0 -2.648513 4.514070 -1.136241 45 1 0 5.108008 -0.972544 2.277372 46 1 0 3.076941 -0.078993 -1.400281 47 1 0 7.237934 -0.251474 1.289555 48 1 0 5.229513 0.643799 -2.408117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434415 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623870 4.273435 6.295123 0.000000 5 N 5.083527 3.605891 6.202109 2.935192 0.000000 6 N 2.562773 5.329261 8.715381 3.126955 4.786329 7 N 5.943731 4.734911 6.555644 2.780956 1.350842 8 N 7.164149 4.954523 6.384334 4.786940 2.190602 9 N 9.356668 12.831975 15.783017 9.531730 11.033019 10 C 3.868395 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364775 2.391283 3.840160 12 C 3.680462 2.958960 6.389106 2.405964 1.448624 13 C 5.015972 2.373148 4.138110 2.419065 2.917139 14 C 3.915309 4.121489 6.391106 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027808 4.299473 16 C 5.225325 1.353957 3.590743 3.736923 3.469904 17 C 6.255216 3.617185 3.612230 2.745428 3.672215 18 C 2.539673 6.249366 9.971246 4.400670 5.636392 19 C 6.528647 2.335011 2.344363 4.866963 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671745 21 C 5.965240 3.795996 6.095390 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147146 5.862903 23 C 7.489788 3.592197 1.339141 4.993809 5.003026 24 C 3.981608 7.624602 11.129421 5.190159 6.579007 25 C 7.083934 5.361428 6.620436 4.022213 2.088780 26 C 4.709848 8.715523 12.433827 6.560322 7.713682 27 C 4.973598 8.046737 11.068393 4.897749 6.640161 28 C 6.084225 9.987998 13.536795 7.477765 8.723351 29 C 6.292200 9.408161 12.289124 6.065198 7.786636 30 C 6.770533 10.305643 13.477216 7.270508 8.761487 31 C 8.196128 11.695013 14.736593 8.493715 9.994613 32 H 2.772039 2.352292 6.060888 3.302977 4.110726 33 H 3.292267 3.891146 7.444419 2.589355 2.073134 34 H 3.408381 2.301763 6.355285 3.353323 2.059409 35 H 4.377551 4.973268 6.953533 2.516181 5.183564 36 H 4.786384 3.942318 5.459472 3.088769 5.175385 37 H 3.819867 4.631926 7.073287 3.839013 5.939216 38 H 5.213670 4.605514 6.405975 0.977035 2.440561 39 H 6.462997 4.493011 4.499415 2.319493 3.869517 40 H 6.929772 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754752 5.470591 42 H 5.868728 3.415433 6.113240 4.877756 2.132966 43 H 2.449010 6.808222 11.101777 6.192166 6.687863 44 H 8.019489 6.365051 7.119603 4.617955 3.129902 45 H 4.442810 8.692033 12.671437 7.061763 7.970923 46 H 4.898034 7.424186 10.143893 3.962507 5.976694 47 H 6.786613 10.847467 14.530952 8.518968 9.634332 48 H 7.114954 9.884691 12.409023 6.215305 8.084471 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609533 10.634261 12.619152 0.000000 10 C 3.223551 2.977719 4.496188 10.363227 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387110 1.547111 13 C 4.667686 3.429263 4.403602 11.811610 1.535048 14 C 3.024191 5.381471 7.022434 10.093706 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517530 4.309031 4.669804 12.910736 2.578574 17 C 5.497030 3.725156 4.736831 12.209911 2.547213 18 C 1.376750 5.972375 7.734902 6.866381 4.435157 19 C 6.848782 5.234993 5.222385 14.210226 3.868332 20 C 6.832544 4.752536 5.280441 13.565739 3.843193 21 C 6.033061 2.198800 1.322379 12.217597 3.600859 22 C 2.313937 6.467523 7.934234 7.778901 4.814400 23 C 7.394418 5.396467 5.486753 14.486447 4.333887 24 C 2.451910 6.674428 8.569332 5.396371 5.539185 25 C 6.379871 1.324081 1.352869 11.665261 4.125835 26 C 3.741734 7.859442 9.644509 4.833329 6.831510 27 C 2.825746 6.459706 8.534833 4.836368 5.589063 28 C 4.875512 8.708224 10.559763 3.510786 7.926305 29 C 4.210825 7.463999 9.553120 3.513664 6.879904 30 C 5.069505 8.536799 10.523256 2.592375 7.953559 31 C 6.464841 9.663504 11.654149 1.162900 9.269889 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931743 2.727349 4.165239 9.403441 2.158223 34 H 4.035030 3.302301 3.920739 11.067075 2.193609 35 H 2.790004 5.280795 7.162725 9.304265 2.824952 36 H 4.061025 5.508384 6.979658 11.054958 2.766180 37 H 3.260364 6.386675 7.983231 10.143526 3.501704 38 H 3.771066 1.927692 4.060082 9.676661 1.934087 39 H 5.267573 3.577578 4.978971 11.507551 2.704054 40 H 7.580473 6.066834 5.770928 15.048756 4.731673 41 H 7.575999 5.333838 5.874452 13.979529 4.713006 42 H 6.384542 3.228064 2.150396 12.828792 4.008293 43 H 3.357448 7.326753 8.676279 7.751875 5.834318 44 H 7.085310 2.103133 2.148642 11.821507 4.961084 45 H 4.105509 8.282520 9.911880 5.634794 7.129408 46 H 2.441783 5.708279 7.866298 5.657898 4.799457 47 H 5.843154 9.662297 11.438458 3.490120 8.908821 48 H 4.840440 7.591853 9.740657 3.495447 7.202465 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739308 4.810587 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543377 7.039905 5.328386 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169194 6.689520 8.337947 6.600714 4.730886 27 C 5.212648 5.777985 7.045881 5.373696 4.116127 28 C 7.358903 7.810969 9.438496 7.674804 5.977201 29 C 6.574464 7.043225 8.314343 6.644270 5.501768 30 C 7.539533 7.971577 9.434574 7.699983 6.305959 31 C 8.913910 9.291642 10.732739 9.006054 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745172 39 H 3.748196 3.875577 2.128540 3.623741 4.939888 40 H 5.154343 5.089973 3.427464 5.639891 6.465343 41 H 5.621766 5.719645 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613215 43 H 4.949479 5.453522 7.193320 5.796520 3.499383 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358059 6.877022 8.610100 6.906334 4.863031 46 H 4.554668 5.167832 6.194167 4.613993 3.703124 47 H 8.300481 8.719290 10.425325 8.649498 6.876042 48 H 7.036412 7.468419 8.560274 6.974943 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819230 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310695 6.805444 4.513111 4.996267 22 C 6.654341 7.295805 1.373546 8.005631 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797609 1.470274 9.262299 9.166516 25 C 4.891067 4.357386 7.234408 5.566050 5.089738 26 C 9.125711 9.157979 2.511752 10.491469 10.523049 27 C 8.103119 7.571869 2.480184 9.406867 8.945054 28 C 10.318576 10.149675 3.780782 11.677297 11.528211 29 C 9.422741 8.738925 3.760231 10.709528 10.101962 30 C 10.458641 9.968729 4.274034 11.783287 11.343958 31 C 11.803157 11.185474 5.703488 13.113490 12.551177 32 H 2.739081 3.840409 4.309393 3.964936 4.806069 33 H 4.138073 4.493651 3.601886 5.471379 5.750680 34 H 2.892990 4.130118 4.760259 4.172760 5.125793 35 H 4.573130 3.844172 4.086317 5.594150 4.999562 36 H 3.385464 2.992915 5.344235 4.165923 3.840263 37 H 4.555324 4.623511 4.298514 5.515393 5.570463 38 H 4.028243 2.921370 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841985 2.166063 8.924250 3.399966 1.084112 42 H 3.673530 4.796427 7.078577 4.364082 5.360502 43 H 7.572295 8.335508 2.219037 8.912426 9.585644 44 H 5.780117 4.911279 7.940748 6.351339 5.550896 45 H 9.253186 9.552985 2.745353 10.620590 10.891501 46 H 7.335043 6.607433 2.664310 8.594657 7.969992 47 H 11.252826 11.181908 4.657736 12.619991 12.558922 48 H 9.759420 8.818160 4.628111 10.992007 10.148718 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063314 8.846821 0.000000 24 C 7.786018 2.540563 9.801304 0.000000 25 C 2.087619 7.659419 5.630177 7.912489 0.000000 26 C 8.847624 3.033577 11.104910 1.402817 9.047183 27 C 7.918450 3.774905 9.755226 1.402566 7.686490 28 C 9.873890 4.416549 12.207279 2.425100 9.858127 29 C 9.047760 4.958019 10.988546 2.425083 8.621180 30 C 9.970246 5.223012 12.161127 2.803999 9.669425 31 C 11.190925 6.628980 13.430970 4.233473 10.738283 32 H 4.946819 4.215609 4.831420 5.688060 6.037824 33 H 3.207408 3.818868 6.134438 4.615530 3.868703 34 H 2.649754 4.587630 5.116976 6.016642 4.136121 35 H 6.394347 4.860310 5.746448 4.886339 6.514140 36 H 6.149231 5.780916 4.332974 6.391114 6.576131 37 H 7.005728 4.634505 5.942485 5.357872 7.589635 38 H 3.681413 5.662935 5.141187 5.599651 3.149105 39 H 4.699353 7.278293 3.375277 7.419479 4.306501 40 H 5.019333 8.504630 2.161953 9.976475 6.308736 41 H 5.786034 9.433602 2.144037 9.841828 5.563819 42 H 1.081225 6.933367 5.151053 8.175996 3.147224 43 H 7.604787 1.080540 9.817458 2.949981 8.465619 44 H 3.132855 8.480297 6.223481 8.477137 1.081300 45 H 9.022543 2.738776 11.351466 2.164044 9.449630 46 H 7.295146 4.034304 8.845752 2.145321 6.955638 47 H 10.738643 5.079315 13.199937 3.408909 10.783024 48 H 9.356998 5.899337 11.139335 3.408914 8.699859 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810711 6.135812 8.077099 7.514724 8.391472 33 H 5.711244 4.899743 6.804195 6.136602 6.993267 34 H 7.054655 6.459493 8.268210 7.765153 8.588255 35 H 6.218221 4.678494 7.157649 5.863361 7.011506 36 H 7.681726 6.358339 8.739054 7.596715 8.708122 37 H 6.509746 5.556599 7.608112 6.806776 7.743835 38 H 6.931566 5.233685 7.778662 6.306029 7.511939 39 H 8.809205 7.014404 9.693012 8.088995 9.378346 40 H 11.146724 10.229909 12.381617 11.560006 12.577643 41 H 11.223120 9.490946 12.155845 10.570248 11.864582 42 H 9.169155 8.471500 10.276752 9.657550 10.504961 43 H 2.928296 4.320990 4.264207 5.322743 5.305433 44 H 9.610203 8.099995 10.308279 8.911082 9.992331 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308636 3.266092 0.000000 34 H 9.947896 2.613179 1.780647 0.000000 35 H 8.253532 3.059570 4.236408 4.734748 0.000000 36 H 9.986891 2.501908 4.709841 4.536119 1.776806 37 H 9.053688 2.480242 4.848698 4.879250 1.774771 38 H 8.676359 4.034271 2.581471 3.457316 3.469739 39 H 10.526388 4.294651 4.527795 4.586461 3.524160 40 H 13.934619 4.494933 6.149069 4.652551 6.469011 41 H 13.009062 5.783253 6.605272 6.127333 5.557052 42 H 11.772434 4.907616 3.594989 2.551402 6.828958 43 H 6.640986 5.149686 4.662026 5.370419 5.916746 44 H 10.962726 6.969926 4.761706 5.188189 7.111024 45 H 4.582913 6.844985 5.921247 7.079238 6.683514 46 H 4.601502 5.562984 4.407020 5.949217 3.821454 47 H 2.673087 8.957343 7.696103 9.110814 8.177086 48 H 2.675442 8.042477 6.624622 8.287342 6.081243 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128247 4.679207 2.436524 0.000000 40 H 4.977237 6.168501 6.063167 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510658 5.360607 4.650398 43 H 6.817139 5.595818 6.657950 8.339778 9.342863 44 H 7.260023 8.336291 3.674930 4.696776 7.128560 45 H 7.993385 6.720352 7.462426 9.316091 11.186728 46 H 5.525616 4.944568 4.318943 5.993797 9.470386 47 H 9.725524 8.521642 8.810708 10.751662 13.286370 48 H 7.841961 7.221270 6.389086 8.062067 11.900632 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478927 7.598373 0.000000 44 H 5.837695 4.163681 9.288343 0.000000 45 H 11.662569 9.220966 2.269545 10.095509 0.000000 46 H 8.469993 7.912937 4.787385 7.344847 4.295206 47 H 13.207960 11.094202 4.716704 11.239961 2.456075 48 H 10.513081 10.057288 6.343992 8.869045 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0381929669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3152. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1469 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3152. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1624 763. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000170 -0.000001137 -0.000000629 2 9 0.000000036 -0.000000832 -0.000000280 3 9 -0.000000075 0.000000152 -0.000000188 4 8 -0.000000121 0.000000443 0.000000191 5 7 -0.000000062 -0.000000390 0.000001069 6 7 -0.000000001 -0.000000210 -0.000000351 7 7 -0.000000282 -0.000000184 0.000001012 8 7 -0.000000342 -0.000000620 0.000001408 9 7 -0.000000055 0.000001050 0.000000136 10 6 -0.000000110 -0.000000052 -0.000000004 11 6 0.000000041 -0.000000150 -0.000000459 12 6 -0.000000019 -0.000000393 0.000000394 13 6 -0.000000109 0.000000003 -0.000000114 14 6 0.000000129 0.000000301 -0.000000877 15 6 0.000000161 -0.000000095 -0.000000581 16 6 0.000000160 -0.000000319 -0.000000364 17 6 0.000000123 0.000000453 0.000000278 18 6 0.000000012 -0.000000252 -0.000000529 19 6 0.000000181 -0.000000350 -0.000000064 20 6 0.000000041 0.000000555 -0.000000074 21 6 0.000000038 -0.000000593 0.000001017 22 6 0.000000156 -0.000000625 -0.000000467 23 6 -0.000000051 0.000000097 -0.000000123 24 6 0.000000083 -0.000000006 -0.000000253 25 6 -0.000000108 0.000000365 0.000001686 26 6 0.000000051 -0.000000209 -0.000000334 27 6 -0.000000060 0.000000486 -0.000000126 28 6 0.000000042 0.000000059 -0.000000210 29 6 -0.000000054 0.000000764 -0.000000022 30 6 0.000000031 0.000000557 -0.000000069 31 6 -0.000000166 0.000000796 0.000000099 32 1 0.000000182 -0.000000453 -0.000000699 33 1 -0.000000043 -0.000000434 0.000000419 34 1 0.000000074 -0.000000761 0.000000182 35 1 0.000000033 0.000000594 -0.000000720 36 1 0.000000122 0.000000417 -0.000000888 37 1 0.000000149 0.000000202 -0.000001249 38 1 -0.000000109 0.000000404 0.000000482 39 1 -0.000000097 0.000000795 0.000000124 40 1 0.000000060 -0.000000668 -0.000000326 41 1 -0.000000112 0.000000882 0.000000025 42 1 -0.000000011 -0.000001006 0.000000921 43 1 0.000000174 -0.000001022 -0.000000519 44 1 -0.000000254 0.000000272 0.000001761 45 1 0.000000097 -0.000000562 -0.000000470 46 1 -0.000000028 0.000000646 -0.000000066 47 1 0.000000026 -0.000000099 -0.000000272 48 1 -0.000000104 0.000001131 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001761 RMS 0.000000498 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 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= -1.09D-11 DEPred=-8.50D-12 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.94116086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 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-0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00000 -0.00000 0.01444 D103 0.00506 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12797 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13658 D106 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13934 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-8.772902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735714 2.573459 2 9 0 -3.567716 -1.080807 1.756218 3 9 0 -7.015164 -1.102651 -1.407340 4 8 0 -0.869542 0.254843 -1.276626 5 7 0 -2.101417 2.039940 0.701066 6 7 0 1.542118 -1.029969 0.243574 7 7 0 -1.792111 2.733228 -0.416277 8 7 0 -3.458193 3.759788 0.705555 9 7 0 8.625541 0.996957 -1.659500 10 6 0 -1.554069 -0.222826 -0.148140 11 6 0 -0.890934 -1.577607 0.259572 12 6 0 -1.412766 0.801640 1.002536 13 6 0 -3.035296 -0.462271 -0.472183 14 6 0 -0.803684 -2.531189 -0.935102 15 6 0 0.471257 -1.400488 0.875061 16 6 0 -3.968251 -0.876546 0.479092 17 6 0 -3.517113 -0.278006 -1.770392 18 6 0 2.642941 -0.980767 1.068926 19 6 0 -5.306171 -1.098202 0.197453 20 6 0 -4.851310 -0.488153 -2.104651 21 6 0 -3.097139 2.664153 1.352013 22 6 0 2.394492 -1.330952 2.373637 23 6 0 -5.726274 -0.895026 -1.109090 24 6 0 3.935804 -0.567074 0.504063 25 6 0 -2.635855 3.752552 -0.368672 26 6 0 5.120701 -0.612672 1.253619 27 6 0 3.993204 -0.111810 -0.821318 28 6 0 6.326429 -0.211294 0.702668 29 6 0 5.194629 0.291244 -1.382649 30 6 0 6.371503 0.245295 -0.622809 31 6 0 7.614129 0.659699 -1.195128 32 1 0 -1.539167 -2.019393 1.023181 33 1 0 -0.350886 1.020549 1.141937 34 1 0 -1.825747 0.413254 1.933570 35 1 0 -0.142108 -2.116918 -1.697055 36 1 0 -1.792071 -2.691350 -1.373495 37 1 0 -0.407290 -3.498343 -0.614855 38 1 0 -1.043318 1.214379 -1.337370 39 1 0 -2.808358 0.031754 -2.530124 40 1 0 -5.993345 -1.417638 0.971676 41 1 0 -5.213278 -0.341953 -3.116038 42 1 0 -3.514939 2.294107 2.278056 43 1 0 3.077212 -1.367809 3.210358 44 1 0 -2.648517 4.514076 -1.136220 45 1 0 5.107998 -0.972476 2.277393 46 1 0 3.076953 -0.079057 -1.400304 47 1 0 7.237924 -0.251413 1.289573 48 1 0 5.229526 0.643730 -2.408142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623869 4.273435 6.295121 0.000000 5 N 5.083527 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329266 8.715381 3.126956 4.786333 7 N 5.943732 4.734910 6.555643 2.780957 1.350842 8 N 7.164150 4.954518 6.384331 4.786940 2.190603 9 N 9.356669 12.831981 15.783016 9.531732 11.033028 10 C 3.868395 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106754 6.364776 2.391283 3.840161 12 C 3.680463 2.958962 6.389108 2.405963 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917140 14 C 3.915309 4.121490 6.391104 2.807660 5.025572 15 C 1.752095 4.146316 7.832277 3.027808 4.299474 16 C 5.225329 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745426 3.672216 18 C 2.539673 6.249372 9.971246 4.400668 5.636393 19 C 6.528652 2.335011 2.344363 4.866962 4.513537 20 C 7.397161 4.111588 2.355019 4.134265 4.671746 21 C 5.965241 3.795992 6.095389 4.204368 1.343442 22 C 1.713746 5.999309 10.143448 5.147143 5.862901 23 C 7.489791 3.592197 1.339141 4.993807 5.003027 24 C 3.981609 7.624607 11.129421 5.190159 6.579010 25 C 7.083934 5.361425 6.620436 4.022214 2.088780 26 C 4.709848 8.715524 12.433825 6.560315 7.713667 27 C 4.973598 8.046748 11.068394 4.897758 6.640187 28 C 6.084225 9.988000 13.536793 7.477759 8.723339 29 C 6.292201 9.408172 12.289125 6.065206 7.786661 30 C 6.770533 10.305649 13.477214 7.270509 8.761494 31 C 8.196129 11.695019 14.736592 8.493717 9.994621 32 H 2.772039 2.352296 6.060891 3.302977 4.110726 33 H 3.292268 3.891148 7.444420 2.589354 2.073134 34 H 3.408382 2.301767 6.355289 3.353323 2.059409 35 H 4.377550 4.973270 6.953529 2.516183 5.183565 36 H 4.786384 3.942318 5.459470 3.088770 5.175385 37 H 3.819866 4.631928 7.073286 3.839014 5.939217 38 H 5.213670 4.605513 6.405972 0.977034 2.440563 39 H 6.462996 4.493011 4.499416 2.319490 3.869518 40 H 6.929778 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754750 5.470592 42 H 5.868729 3.415428 6.113239 4.877754 2.132966 43 H 2.449010 6.808228 11.101779 6.192164 6.687862 44 H 8.019489 6.365049 7.119603 4.617957 3.129902 45 H 4.442809 8.692029 12.671435 7.061752 7.970892 46 H 4.898035 7.424201 10.143896 3.962525 5.976740 47 H 6.786612 10.847465 14.530948 8.518959 9.634310 48 H 7.114956 9.884705 12.409024 6.215319 8.084510 6 7 8 9 10 6 N 0.000000 7 N 5.070911 0.000000 8 N 6.939619 2.255696 0.000000 9 N 7.609534 10.634270 12.619166 0.000000 10 C 3.223552 2.977720 4.496188 10.363229 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558392 2.426513 3.608685 10.387116 1.547112 13 C 4.667687 3.429263 4.403600 11.811611 1.535048 14 C 3.024190 5.381473 7.022433 10.093704 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517533 4.309029 4.669800 12.910739 2.578574 17 C 5.497028 3.725155 4.736830 12.209908 2.547212 18 C 1.376750 5.972376 7.734904 6.866381 4.435157 19 C 6.848784 5.234992 5.222381 14.210227 3.868332 20 C 6.832542 4.752536 5.280439 13.565736 3.843193 21 C 6.033065 2.198800 1.322379 12.217609 3.600858 22 C 2.313936 6.467521 7.934234 7.778902 4.814399 23 C 7.394418 5.396466 5.486750 14.486446 4.333887 24 C 2.451910 6.674431 8.569337 5.396371 5.539186 25 C 6.379875 1.324081 1.352869 11.665272 4.125836 26 C 3.741736 7.859426 9.644491 4.833329 6.831505 27 C 2.825745 6.459735 8.534866 4.836368 5.589072 28 C 4.875514 8.708211 10.559751 3.510786 7.926301 29 C 4.210824 7.464027 9.553152 3.513664 6.879912 30 C 5.069505 8.536807 10.523267 2.592375 7.953561 31 C 6.464841 9.663513 11.654161 1.162900 9.269891 32 H 3.328823 4.972265 6.097744 10.936929 2.144730 33 H 2.931747 2.727348 4.165240 9.403448 2.158223 34 H 4.035033 3.302301 3.920739 11.067080 2.193609 35 H 2.790003 5.280797 7.162725 9.304262 2.824952 36 H 4.061024 5.508386 6.979656 11.054956 2.766180 37 H 3.260362 6.386677 7.983230 10.143522 3.501705 38 H 3.771068 1.927694 4.060083 9.676666 1.934087 39 H 5.267570 3.577579 4.978971 11.507547 2.704053 40 H 7.580476 6.066833 5.770923 15.048759 4.731674 41 H 7.575997 5.333838 5.874451 13.979524 4.713006 42 H 6.384546 3.228064 2.150396 12.828803 4.008291 43 H 3.357448 7.326752 8.676279 7.751876 5.834317 44 H 7.085315 2.103133 2.148642 11.821519 4.961085 45 H 4.105512 8.282488 9.911843 5.634793 7.129398 46 H 2.441780 5.708331 7.866353 5.657898 4.799473 47 H 5.843156 9.662274 11.438432 3.490120 8.908814 48 H 4.840438 7.591898 9.740708 3.495448 7.202477 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430592 5.906457 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858860 5.824878 20 C 4.739307 4.810588 2.442033 4.682426 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574176 6.191599 4.755697 2.439139 23 C 5.071456 5.093525 2.798980 5.190297 6.527000 24 C 4.937444 5.543380 7.039906 5.328386 3.582640 25 C 5.643583 3.476210 4.234973 6.569863 6.144497 26 C 6.169196 6.689508 8.337943 6.600723 4.730887 27 C 5.212646 5.778005 7.045887 5.373684 4.116127 28 C 7.358905 7.810960 9.438493 7.674811 5.977202 29 C 6.574463 7.043243 8.314348 6.644259 5.501768 30 C 7.539533 7.971582 9.434575 7.699981 6.305959 31 C 8.913910 9.291648 10.732740 9.006052 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550873 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743661 3.774722 3.745172 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639891 6.465346 41 H 5.621765 5.719646 3.427543 5.384585 7.025902 42 H 5.094100 2.876376 3.923200 6.399904 5.613216 43 H 4.949478 5.453521 7.193321 5.796521 3.499383 44 H 6.491990 4.459096 5.035332 7.285576 6.982859 45 H 6.358063 6.876999 8.610093 6.906352 4.863034 46 H 4.554664 5.167867 6.194178 4.613969 3.703123 47 H 8.300483 8.719274 10.425319 8.649510 6.876043 48 H 7.036410 7.468447 8.560283 6.974925 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997603 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749317 4.310695 6.805446 4.513109 4.996266 22 C 6.654343 7.295803 1.373546 8.005634 8.559615 23 C 2.369243 2.387137 8.648402 1.387380 1.386452 24 C 7.910151 7.797607 1.470274 9.262301 9.166514 25 C 4.891066 4.357388 7.234410 5.566049 5.089739 26 C 9.125709 9.157973 2.511752 10.491468 10.523045 27 C 8.103126 7.571870 2.480184 9.406872 8.945054 28 C 10.318575 10.149670 3.780783 11.677296 11.528206 29 C 9.422747 8.738926 3.760231 10.709532 10.101961 30 C 10.458644 9.968727 4.274034 11.783289 11.343956 31 C 11.803160 11.185471 5.703488 13.113492 12.551174 32 H 2.739084 3.840410 4.309393 3.964939 4.806071 33 H 4.138074 4.493650 3.601888 5.471381 5.750680 34 H 2.892993 4.130120 4.760260 4.172764 5.125796 35 H 4.573129 3.844169 4.086318 5.594148 4.999559 36 H 3.385463 2.992913 5.344235 4.165921 3.840261 37 H 4.555325 4.623509 4.298514 5.515393 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350484 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673527 4.796426 7.078579 4.364079 5.360502 43 H 7.572298 8.335506 2.219037 8.912430 9.585644 44 H 5.780116 4.911281 7.940749 6.351337 5.550897 45 H 9.253182 9.552978 2.745353 10.620587 10.891496 46 H 7.335054 6.607439 2.664309 8.594665 7.969994 47 H 11.252823 11.181901 4.657736 12.619988 12.558916 48 H 9.759429 8.818164 4.628111 10.992014 10.148719 21 22 23 24 25 21 C 0.000000 22 C 6.867503 0.000000 23 C 5.063313 8.846822 0.000000 24 C 7.786022 2.540563 9.801304 0.000000 25 C 2.087619 7.659417 5.630177 7.912492 0.000000 26 C 8.847608 3.033575 11.104908 1.402817 9.047164 27 C 7.918478 3.774907 9.755228 1.402566 7.686521 28 C 9.873879 4.416549 12.207277 2.425100 9.858112 29 C 9.047789 4.958020 10.988547 2.425083 8.621211 30 C 9.970255 5.223013 12.161127 2.804000 9.669433 31 C 11.190935 6.628981 13.430969 4.233473 10.738293 32 H 4.946818 4.215609 4.831423 5.688060 6.037824 33 H 3.207409 3.818867 6.134439 4.615533 3.868703 34 H 2.649753 4.587628 5.116980 6.016644 4.136121 35 H 6.394347 4.860311 5.746445 4.886339 6.514143 36 H 6.149229 5.780917 4.332971 6.391113 6.576133 37 H 7.005727 4.634507 5.942484 5.357871 7.589637 38 H 3.681414 5.662934 5.141184 5.599652 3.149107 39 H 4.699353 7.278289 3.375277 7.419475 4.306504 40 H 5.019331 8.504635 2.161953 9.976478 6.308734 41 H 5.786035 9.433600 2.144037 9.841825 5.563821 42 H 1.081225 6.933366 5.151052 8.176000 3.147224 43 H 7.604786 1.080540 9.817460 2.949982 8.465618 44 H 3.132855 8.480294 6.223481 8.477140 1.081300 45 H 9.022509 2.738774 11.351463 2.164044 9.449593 46 H 7.295194 4.034306 8.845757 2.145320 6.955693 47 H 10.738619 5.079314 13.199933 3.408909 10.782997 48 H 9.357041 5.899338 11.139338 3.408915 8.699910 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810712 6.135811 8.077100 7.514723 8.391472 33 H 5.711230 4.899767 6.804185 6.136623 6.993273 34 H 7.054643 6.459511 8.268201 7.765170 8.588259 35 H 6.218231 4.678480 7.157657 5.863348 7.011504 36 H 7.681735 6.358328 8.739061 7.596705 8.708120 37 H 6.509760 5.556580 7.608123 6.806759 7.743832 38 H 6.931556 5.233702 7.778654 6.306045 7.511943 39 H 8.809198 7.014404 9.693005 8.088994 9.378342 40 H 11.146725 10.229915 12.381618 11.560011 12.577646 41 H 11.223115 9.490944 12.155839 10.570246 11.864578 42 H 9.169139 8.471527 10.276741 9.657577 10.504970 43 H 2.928294 4.320993 4.264206 5.322745 5.305434 44 H 9.610184 8.100027 10.308263 8.911115 9.992339 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308643 3.266092 0.000000 34 H 9.947901 2.613179 1.780647 0.000000 35 H 8.253530 3.059570 4.236409 4.734749 0.000000 36 H 9.986889 2.501908 4.709842 4.536120 1.776806 37 H 9.053684 2.480242 4.848699 4.879250 1.774771 38 H 8.676364 4.034271 2.581471 3.457317 3.469740 39 H 10.526384 4.294651 4.527794 4.586462 3.524157 40 H 13.934623 4.494937 6.149072 4.652556 6.469010 41 H 13.009057 5.783254 6.605272 6.127336 5.557048 42 H 11.772445 4.907613 3.594990 2.551402 6.828956 43 H 6.640987 5.149685 4.662025 5.370417 5.916747 44 H 10.962736 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844990 5.921218 7.079214 6.683532 46 H 4.601503 5.562980 4.407062 5.949248 3.821426 47 H 2.673087 8.957345 7.696084 9.110798 8.177098 48 H 2.675442 8.042475 6.624654 8.287367 6.081223 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128246 4.679205 2.436521 0.000000 40 H 4.977235 6.168502 6.063165 4.950504 0.000000 41 H 4.501198 6.270266 4.793161 2.503316 4.298257 42 H 6.415364 7.181845 4.510657 5.360607 4.650395 43 H 6.817140 5.595819 6.657949 8.339775 9.342868 44 H 7.260026 8.336293 3.674932 4.696779 7.128557 45 H 7.993401 6.720380 7.462407 9.316082 11.186727 46 H 5.525594 4.944532 4.318978 5.993801 9.470395 47 H 9.725535 8.521661 8.810694 10.751653 13.286369 48 H 7.841943 7.221242 6.389113 8.062069 11.900640 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478926 7.598373 0.000000 44 H 5.837696 4.163680 9.288341 0.000000 45 H 11.662563 9.220933 2.269538 10.095471 0.000000 46 H 8.469993 7.912982 4.787388 7.344904 4.295206 47 H 13.207953 11.094180 4.716702 11.239932 2.456075 48 H 10.513079 10.057329 6.343996 8.869099 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379170457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2802 2618. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3530. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000095 -0.000000697 -0.000000606 2 9 0.000000157 -0.000000825 -0.000000266 3 9 0.000000066 0.000000168 -0.000000156 4 8 0.000000015 0.000000418 0.000000109 5 7 -0.000000154 -0.000000336 0.000000643 6 7 0.000000096 0.000000160 -0.000000360 7 7 0.000000012 0.000000283 0.000001174 8 7 -0.000000005 -0.000000248 0.000001644 9 7 -0.000000119 0.000001040 0.000000160 10 6 0.000000095 -0.000000007 0.000000012 11 6 0.000000113 -0.000000142 -0.000000548 12 6 -0.000000009 -0.000000490 0.000000351 13 6 0.000000090 0.000000030 0.000000005 14 6 0.000000068 0.000000298 -0.000000876 15 6 0.000000070 -0.000000494 -0.000000469 16 6 -0.000000023 -0.000000435 0.000000024 17 6 -0.000000167 0.000000487 -0.000000165 18 6 0.000000103 -0.000000262 -0.000000361 19 6 -0.000000045 -0.000000341 -0.000000327 20 6 -0.000000117 0.000000506 0.000000039 21 6 -0.000000203 -0.000000743 0.000001179 22 6 0.000000146 -0.000000894 -0.000000563 23 6 0.000000077 0.000000138 -0.000000140 24 6 -0.000000013 0.000000026 -0.000000318 25 6 -0.000000329 -0.000000355 0.000001302 26 6 0.000000096 -0.000000213 -0.000000323 27 6 0.000000016 0.000000518 -0.000000133 28 6 0.000000030 0.000000075 -0.000000292 29 6 -0.000000015 0.000000764 0.000000045 30 6 -0.000000046 0.000000556 -0.000000085 31 6 -0.000000114 0.000000794 0.000000086 32 1 0.000000073 -0.000000460 -0.000000637 33 1 -0.000000013 -0.000000455 0.000000425 34 1 -0.000000007 -0.000000851 0.000000291 35 1 0.000000067 0.000000629 -0.000000752 36 1 0.000000065 0.000000405 -0.000000918 37 1 0.000000154 0.000000204 -0.000001232 38 1 -0.000000096 0.000000453 0.000000545 39 1 -0.000000072 0.000000776 0.000000128 40 1 0.000000121 -0.000000659 -0.000000308 41 1 -0.000000049 0.000000880 0.000000093 42 1 -0.000000102 -0.000001029 0.000001041 43 1 0.000000149 -0.000001043 -0.000000578 44 1 -0.000000269 0.000000287 0.000001785 45 1 0.000000116 -0.000000614 -0.000000466 46 1 -0.000000050 0.000000682 -0.000000085 47 1 0.000000047 -0.000000136 -0.000000256 48 1 -0.000000119 0.000001152 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000047 Search for a local minimum. Step number 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= 5.82D-11 DEPred=-8.77D-12 R=-6.63D+00 Trust test=-6.63D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.01444970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. 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 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59563 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00001 -0.00001 0.00645 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12353 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13224 D5 -2.78680 -0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D10 -0.99325 0.00000 0.00000 0.00000 0.00000 -0.99325 D11 1.09056 -0.00000 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-0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.228845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735708 2.573462 2 9 0 -3.567712 -1.080803 1.756221 3 9 0 -7.015166 -1.102656 -1.407330 4 8 0 -0.869542 0.254837 -1.276631 5 7 0 -2.101415 2.039942 0.701055 6 7 0 1.542117 -1.029967 0.243577 7 7 0 -1.792108 2.733224 -0.416291 8 7 0 -3.458186 3.759793 0.705539 9 7 0 8.625538 0.996968 -1.659493 10 6 0 -1.554068 -0.222828 -0.148143 11 6 0 -0.890934 -1.577608 0.259574 12 6 0 -1.412765 0.801642 1.002530 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803684 -2.531193 -0.935097 15 6 0 0.471256 -1.400487 0.875063 16 6 0 -3.968249 -0.876545 0.479096 17 6 0 -3.517116 -0.278012 -1.770391 18 6 0 2.642941 -0.980766 1.068928 19 6 0 -5.306170 -1.098203 0.197460 20 6 0 -4.851313 -0.488161 -2.104646 21 6 0 -3.097134 2.664160 1.352001 22 6 0 2.394492 -1.330951 2.373640 23 6 0 -5.726275 -0.895030 -1.109083 24 6 0 3.935803 -0.567073 0.504065 25 6 0 -2.635851 3.752549 -0.368690 26 6 0 5.120706 -0.612709 1.253609 27 6 0 3.993196 -0.111772 -0.821303 28 6 0 6.326434 -0.211328 0.702659 29 6 0 5.194621 0.291285 -1.382632 30 6 0 6.371502 0.245300 -0.622805 31 6 0 7.614127 0.659707 -1.195122 32 1 0 -1.539168 -2.019391 1.023184 33 1 0 -0.350885 1.020550 1.141930 34 1 0 -1.825747 0.413259 1.933564 35 1 0 -0.142108 -2.116925 -1.697051 36 1 0 -1.792071 -2.691356 -1.373490 37 1 0 -0.407291 -3.498347 -0.614846 38 1 0 -1.043316 1.214373 -1.337377 39 1 0 -2.808362 0.031744 -2.530126 40 1 0 -5.993342 -1.417636 0.971686 41 1 0 -5.213284 -0.341963 -3.116033 42 1 0 -3.514934 2.294119 2.278047 43 1 0 3.077211 -1.367805 3.210361 44 1 0 -2.648513 4.514070 -1.136242 45 1 0 5.108008 -0.972546 2.277371 46 1 0 3.076941 -0.078991 -1.400280 47 1 0 7.237934 -0.251476 1.289555 48 1 0 5.229513 0.643801 -2.408116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434415 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623870 4.273435 6.295123 0.000000 5 N 5.083527 3.605891 6.202109 2.935192 0.000000 6 N 2.562773 5.329261 8.715381 3.126955 4.786329 7 N 5.943731 4.734911 6.555644 2.780956 1.350842 8 N 7.164149 4.954524 6.384335 4.786940 2.190602 9 N 9.356668 12.831975 15.783017 9.531730 11.033019 10 C 3.868395 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364775 2.391283 3.840160 12 C 3.680462 2.958960 6.389106 2.405964 1.448624 13 C 5.015972 2.373148 4.138110 2.419065 2.917139 14 C 3.915309 4.121489 6.391106 2.807659 5.025572 15 C 1.752094 4.146311 7.832276 3.027808 4.299473 16 C 5.225325 1.353957 3.590743 3.736923 3.469904 17 C 6.255216 3.617185 3.612230 2.745428 3.672215 18 C 2.539673 6.249366 9.971246 4.400670 5.636392 19 C 6.528647 2.335011 2.344363 4.866963 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671745 21 C 5.965240 3.795996 6.095390 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147146 5.862903 23 C 7.489787 3.592197 1.339141 4.993809 5.003026 24 C 3.981608 7.624602 11.129421 5.190159 6.579007 25 C 7.083934 5.361428 6.620437 4.022213 2.088780 26 C 4.709848 8.715523 12.433827 6.560322 7.713683 27 C 4.973598 8.046737 11.068393 4.897749 6.640160 28 C 6.084225 9.987998 13.536795 7.477765 8.723351 29 C 6.292200 9.408161 12.289124 6.065198 7.786635 30 C 6.770533 10.305643 13.477216 7.270508 8.761487 31 C 8.196128 11.695013 14.736593 8.493715 9.994613 32 H 2.772039 2.352292 6.060888 3.302977 4.110726 33 H 3.292267 3.891146 7.444419 2.589355 2.073134 34 H 3.408381 2.301763 6.355285 3.353323 2.059409 35 H 4.377551 4.973268 6.953533 2.516181 5.183564 36 H 4.786384 3.942318 5.459472 3.088769 5.175385 37 H 3.819867 4.631926 7.073287 3.839013 5.939216 38 H 5.213670 4.605513 6.405975 0.977035 2.440562 39 H 6.462997 4.493011 4.499415 2.319493 3.869517 40 H 6.929772 2.571504 2.608266 5.839984 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470591 42 H 5.868728 3.415433 6.113240 4.877756 2.132966 43 H 2.449011 6.808222 11.101777 6.192166 6.687863 44 H 8.019489 6.365051 7.119604 4.617956 3.129902 45 H 4.442810 8.692033 12.671437 7.061763 7.970924 46 H 4.898034 7.424186 10.143893 3.962506 5.976692 47 H 6.786612 10.847467 14.530952 8.518968 9.634332 48 H 7.114954 9.884691 12.409023 6.215305 8.084470 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609533 10.634260 12.619151 0.000000 10 C 3.223550 2.977719 4.496188 10.363226 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387110 1.547111 13 C 4.667686 3.429263 4.403602 11.811610 1.535048 14 C 3.024192 5.381471 7.022434 10.093706 2.551651 15 C 1.297229 4.886510 6.488278 8.869277 2.556515 16 C 5.517530 4.309031 4.669805 12.910735 2.578574 17 C 5.497030 3.725156 4.736832 12.209911 2.547213 18 C 1.376749 5.972375 7.734902 6.866381 4.435157 19 C 6.848782 5.234993 5.222386 14.210226 3.868332 20 C 6.832544 4.752536 5.280441 13.565739 3.843193 21 C 6.033061 2.198800 1.322379 12.217597 3.600859 22 C 2.313937 6.467523 7.934234 7.778901 4.814400 23 C 7.394418 5.396467 5.486753 14.486447 4.333887 24 C 2.451910 6.674428 8.569332 5.396371 5.539185 25 C 6.379870 1.324081 1.352869 11.665260 4.125836 26 C 3.741734 7.859443 9.644509 4.833329 6.831510 27 C 2.825746 6.459705 8.534832 4.836368 5.589063 28 C 4.875512 8.708224 10.559764 3.510786 7.926305 29 C 4.210825 7.463998 9.553119 3.513664 6.879904 30 C 5.069505 8.536799 10.523256 2.592375 7.953559 31 C 6.464841 9.663504 11.654148 1.162900 9.269889 32 H 3.328823 4.972265 6.097745 10.936929 2.144730 33 H 2.931742 2.727349 4.165239 9.403441 2.158223 34 H 4.035030 3.302301 3.920739 11.067074 2.193609 35 H 2.790004 5.280795 7.162725 9.304265 2.824952 36 H 4.061025 5.508385 6.979658 11.054958 2.766180 37 H 3.260365 6.386675 7.983231 10.143527 3.501704 38 H 3.771066 1.927693 4.060082 9.676661 1.934087 39 H 5.267573 3.577578 4.978971 11.507551 2.704054 40 H 7.580472 6.066835 5.770929 15.048756 4.731673 41 H 7.575999 5.333838 5.874452 13.979529 4.713006 42 H 6.384542 3.228064 2.150396 12.828791 4.008293 43 H 3.357448 7.326753 8.676279 7.751874 5.834318 44 H 7.085310 2.103133 2.148642 11.821507 4.961084 45 H 4.105508 8.282521 9.911881 5.634794 7.129408 46 H 2.441783 5.708277 7.866297 5.657898 4.799456 47 H 5.843154 9.662298 11.438459 3.490120 8.908821 48 H 4.840440 7.591852 9.740655 3.495447 7.202464 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163786 3.101741 1.395333 3.840868 4.487818 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739308 4.810587 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574177 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543377 7.039905 5.328386 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169194 6.689520 8.337947 6.600714 4.730886 27 C 5.212648 5.777985 7.045881 5.373696 4.116127 28 C 7.358903 7.810969 9.438497 7.674804 5.977201 29 C 6.574464 7.043225 8.314343 6.644271 5.501768 30 C 7.539533 7.971577 9.434574 7.699983 6.305959 31 C 8.913910 9.291642 10.732739 9.006054 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739575 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745172 39 H 3.748196 3.875577 2.128540 3.623741 4.939889 40 H 5.154343 5.089973 3.427464 5.639891 6.465343 41 H 5.621766 5.719645 3.427543 5.384587 7.025904 42 H 5.094101 2.876377 3.923202 6.399906 5.613215 43 H 4.949479 5.453522 7.193321 5.796520 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358059 6.877023 8.610100 6.906333 4.863031 46 H 4.554668 5.167831 6.194167 4.613994 3.703125 47 H 8.300481 8.719291 10.425325 8.649498 6.876042 48 H 7.036412 7.468418 8.560274 6.974944 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819230 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310695 6.805444 4.513111 4.996267 22 C 6.654341 7.295805 1.373546 8.005631 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797609 1.470274 9.262299 9.166516 25 C 4.891067 4.357386 7.234408 5.566051 5.089738 26 C 9.125711 9.157979 2.511752 10.491469 10.523049 27 C 8.103118 7.571869 2.480184 9.406867 8.945054 28 C 10.318576 10.149675 3.780782 11.677297 11.528211 29 C 9.422741 8.738925 3.760231 10.709528 10.101962 30 C 10.458641 9.968729 4.274034 11.783287 11.343958 31 C 11.803157 11.185474 5.703488 13.113490 12.551177 32 H 2.739081 3.840409 4.309393 3.964936 4.806069 33 H 4.138073 4.493651 3.601886 5.471379 5.750680 34 H 2.892990 4.130118 4.760259 4.172759 5.125793 35 H 4.573130 3.844172 4.086317 5.594150 4.999563 36 H 3.385464 2.992915 5.344235 4.165923 3.840263 37 H 4.555324 4.623511 4.298514 5.515392 5.570463 38 H 4.028243 2.921370 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647872 1.083359 3.410568 41 H 3.841985 2.166063 8.924250 3.399966 1.084112 42 H 3.673531 4.796427 7.078577 4.364082 5.360502 43 H 7.572295 8.335508 2.219037 8.912426 9.585645 44 H 5.780117 4.911280 7.940748 6.351339 5.550896 45 H 9.253186 9.552985 2.745353 10.620590 10.891501 46 H 7.335043 6.607433 2.664310 8.594656 7.969991 47 H 11.252826 11.181908 4.657736 12.619991 12.558922 48 H 9.759419 8.818160 4.628111 10.992007 10.148718 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063314 8.846821 0.000000 24 C 7.786018 2.540563 9.801304 0.000000 25 C 2.087619 7.659419 5.630177 7.912489 0.000000 26 C 8.847624 3.033577 11.104910 1.402817 9.047183 27 C 7.918449 3.774905 9.755226 1.402566 7.686489 28 C 9.873891 4.416549 12.207279 2.425100 9.858127 29 C 9.047760 4.958019 10.988546 2.425083 8.621179 30 C 9.970246 5.223012 12.161127 2.803999 9.669425 31 C 11.190924 6.628980 13.430969 4.233473 10.738283 32 H 4.946819 4.215609 4.831420 5.688060 6.037824 33 H 3.207408 3.818868 6.134438 4.615530 3.868703 34 H 2.649754 4.587630 5.116976 6.016642 4.136121 35 H 6.394347 4.860310 5.746448 4.886339 6.514141 36 H 6.149231 5.780916 4.332973 6.391114 6.576131 37 H 7.005728 4.634505 5.942484 5.357872 7.589635 38 H 3.681413 5.662935 5.141187 5.599651 3.149105 39 H 4.699353 7.278293 3.375277 7.419479 4.306501 40 H 5.019334 8.504630 2.161953 9.976475 6.308737 41 H 5.786035 9.433602 2.144037 9.841828 5.563819 42 H 1.081225 6.933367 5.151053 8.175996 3.147224 43 H 7.604787 1.080540 9.817458 2.949981 8.465619 44 H 3.132855 8.480297 6.223481 8.477136 1.081300 45 H 9.022544 2.738776 11.351466 2.164044 9.449631 46 H 7.295144 4.034304 8.845752 2.145321 6.955636 47 H 10.738643 5.079315 13.199937 3.408909 10.783025 48 H 9.356996 5.899337 11.139335 3.408914 8.699858 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711245 4.899743 6.804195 6.136601 6.993267 34 H 7.054655 6.459493 8.268210 7.765153 8.588254 35 H 6.218221 4.678495 7.157649 5.863361 7.011506 36 H 7.681726 6.358340 8.739054 7.596716 8.708122 37 H 6.509745 5.556600 7.608112 6.806777 7.743835 38 H 6.931566 5.233684 7.778662 6.306028 7.511939 39 H 8.809205 7.014404 9.693012 8.088995 9.378346 40 H 11.146724 10.229909 12.381617 11.560005 12.577643 41 H 11.223120 9.490946 12.155845 10.570249 11.864582 42 H 9.169155 8.471499 10.276752 9.657549 10.504961 43 H 2.928296 4.320990 4.264207 5.322742 5.305432 44 H 9.610204 8.099994 10.308279 8.911081 9.992331 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308636 3.266092 0.000000 34 H 9.947896 2.613179 1.780647 0.000000 35 H 8.253532 3.059570 4.236408 4.734748 0.000000 36 H 9.986891 2.501908 4.709841 4.536119 1.776806 37 H 9.053688 2.480242 4.848698 4.879249 1.774771 38 H 8.676359 4.034271 2.581471 3.457316 3.469739 39 H 10.526388 4.294651 4.527795 4.586461 3.524161 40 H 13.934619 4.494933 6.149069 4.652551 6.469011 41 H 13.009062 5.783253 6.605272 6.127333 5.557052 42 H 11.772434 4.907616 3.594989 2.551402 6.828958 43 H 6.640986 5.149686 4.662026 5.370419 5.916746 44 H 10.962726 6.969926 4.761706 5.188189 7.111025 45 H 4.582913 6.844985 5.921247 7.079239 6.683513 46 H 4.601502 5.562984 4.407019 5.949217 3.821455 47 H 2.673087 8.957343 7.696104 9.110814 8.177085 48 H 2.675442 8.042478 6.624621 8.287341 6.081244 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128247 4.679207 2.436524 0.000000 40 H 4.977237 6.168501 6.063167 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510658 5.360607 4.650398 43 H 6.817139 5.595818 6.657950 8.339778 9.342863 44 H 7.260023 8.336291 3.674931 4.696777 7.128560 45 H 7.993384 6.720351 7.462426 9.316091 11.186728 46 H 5.525617 4.944570 4.318942 5.993797 9.470386 47 H 9.725524 8.521641 8.810708 10.751662 13.286370 48 H 7.841961 7.221271 6.389086 8.062067 11.900632 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478928 7.598373 0.000000 44 H 5.837695 4.163681 9.288343 0.000000 45 H 11.662569 9.220967 2.269545 10.095510 0.000000 46 H 8.469993 7.912936 4.787385 7.344845 4.295206 47 H 13.207960 11.094203 4.716704 11.239962 2.456075 48 H 10.513081 10.057287 6.343992 8.869044 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382079262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3493 3328. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000274 -0.000001117 -0.000000665 2 9 0.000000065 -0.000000846 -0.000000185 3 9 0.000000040 0.000000169 -0.000000157 4 8 -0.000000122 0.000000412 0.000000182 5 7 0.000000021 -0.000000395 0.000000991 6 7 0.000000050 -0.000000178 -0.000000503 7 7 -0.000000340 -0.000000119 0.000000972 8 7 -0.000000369 -0.000000604 0.000001391 9 7 -0.000000080 0.000001040 0.000000148 10 6 -0.000000039 -0.000000030 -0.000000019 11 6 0.000000064 -0.000000159 -0.000000525 12 6 -0.000000043 -0.000000394 0.000000394 13 6 0.000000012 0.000000027 -0.000000092 14 6 0.000000128 0.000000295 -0.000000865 15 6 0.000000028 -0.000000132 -0.000000450 16 6 0.000000030 -0.000000354 -0.000000336 17 6 0.000000001 0.000000459 0.000000126 18 6 0.000000074 -0.000000289 -0.000000323 19 6 0.000000108 -0.000000341 -0.000000166 20 6 -0.000000000 0.000000528 0.000000006 21 6 -0.000000041 -0.000000556 0.000001086 22 6 0.000000093 -0.000000628 -0.000000468 23 6 -0.000000070 0.000000101 -0.000000150 24 6 0.000000093 -0.000000014 -0.000000245 25 6 -0.000000011 0.000000283 0.000001692 26 6 0.000000049 -0.000000213 -0.000000322 27 6 -0.000000056 0.000000489 -0.000000132 28 6 0.000000020 0.000000034 -0.000000162 29 6 -0.000000079 0.000000775 -0.000000055 30 6 -0.000000008 0.000000542 -0.000000038 31 6 -0.000000042 0.000000839 0.000000040 32 1 0.000000163 -0.000000461 -0.000000676 33 1 -0.000000012 -0.000000433 0.000000417 34 1 0.000000057 -0.000000781 0.000000216 35 1 0.000000047 0.000000609 -0.000000733 36 1 0.000000101 0.000000419 -0.000000893 37 1 0.000000152 0.000000199 -0.000001242 38 1 -0.000000120 0.000000434 0.000000492 39 1 -0.000000069 0.000000800 0.000000130 40 1 0.000000079 -0.000000664 -0.000000322 41 1 -0.000000089 0.000000881 0.000000048 42 1 -0.000000019 -0.000001020 0.000000948 43 1 0.000000137 -0.000001017 -0.000000572 44 1 -0.000000262 0.000000275 0.000001766 45 1 0.000000101 -0.000000566 -0.000000489 46 1 -0.000000058 0.000000659 -0.000000085 47 1 0.000000041 -0.000000107 -0.000000276 48 1 -0.000000100 0.000001149 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001766 RMS 0.000000497 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 0.000000039 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= -6.82D-11 DEPred=-9.23D-12 R= 7.39D+00 Trust test= 7.39D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.99828917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 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 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.393789D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735713 2.573461 2 9 0 -3.567716 -1.080803 1.756220 3 9 0 -7.015165 -1.102653 -1.407338 4 8 0 -0.869542 0.254840 -1.276627 5 7 0 -2.101416 2.039941 0.701061 6 7 0 1.542117 -1.029969 0.243576 7 7 0 -1.792110 2.733226 -0.416284 8 7 0 -3.458191 3.759790 0.705546 9 7 0 8.625538 0.996964 -1.659498 10 6 0 -1.554068 -0.222827 -0.148140 11 6 0 -0.890934 -1.577607 0.259574 12 6 0 -1.412765 0.801642 1.002534 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803685 -2.531192 -0.935098 15 6 0 0.471257 -1.400488 0.875063 16 6 0 -3.968251 -0.876544 0.479094 17 6 0 -3.517113 -0.278009 -1.770392 18 6 0 2.642941 -0.980767 1.068927 19 6 0 -5.306171 -1.098201 0.197456 20 6 0 -4.851310 -0.488158 -2.104650 21 6 0 -3.097137 2.664157 1.352007 22 6 0 2.394493 -1.330952 2.373639 23 6 0 -5.726274 -0.895028 -1.109088 24 6 0 3.935804 -0.567074 0.504064 25 6 0 -2.635853 3.752551 -0.368680 26 6 0 5.120704 -0.612692 1.253613 27 6 0 3.993199 -0.111790 -0.821310 28 6 0 6.326432 -0.211311 0.702662 29 6 0 5.194624 0.291266 -1.382640 30 6 0 6.371502 0.245299 -0.622808 31 6 0 7.614127 0.659705 -1.195126 32 1 0 -1.539167 -2.019391 1.023184 33 1 0 -0.350885 1.020550 1.141934 34 1 0 -1.825746 0.413257 1.933568 35 1 0 -0.142108 -2.116923 -1.697051 36 1 0 -1.792072 -2.691354 -1.373491 37 1 0 -0.407291 -3.498346 -0.614849 38 1 0 -1.043317 1.214375 -1.337373 39 1 0 -2.808358 0.031748 -2.530125 40 1 0 -5.993345 -1.417635 0.971679 41 1 0 -5.213278 -0.341959 -3.116037 42 1 0 -3.514937 2.294113 2.278051 43 1 0 3.077213 -1.367807 3.210360 44 1 0 -2.648514 4.514073 -1.136231 45 1 0 5.108004 -0.972513 2.277381 46 1 0 3.076946 -0.079022 -1.400291 47 1 0 7.237929 -0.251446 1.289562 48 1 0 5.229518 0.643768 -2.408129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623870 4.273436 6.295121 0.000000 5 N 5.083530 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329266 8.715381 3.126956 4.786332 7 N 5.943734 4.734910 6.555643 2.780957 1.350842 8 N 7.164153 4.954519 6.384332 4.786940 2.190603 9 N 9.356668 12.831980 15.783015 9.531730 11.033022 10 C 3.868396 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391283 3.840161 12 C 3.680465 2.958962 6.389107 2.405964 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917140 14 C 3.915308 4.121491 6.391104 2.807660 5.025572 15 C 1.752095 4.146316 7.832277 3.027808 4.299474 16 C 5.225330 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745426 3.672216 18 C 2.539673 6.249371 9.971246 4.400669 5.636393 19 C 6.528652 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134265 4.671746 21 C 5.965243 3.795992 6.095390 4.204368 1.343442 22 C 1.713746 5.999309 10.143449 5.147145 5.862903 23 C 7.489791 3.592197 1.339141 4.993807 5.003027 24 C 3.981608 7.624607 11.129421 5.190159 6.579009 25 C 7.083937 5.361426 6.620437 4.022214 2.088780 26 C 4.709848 8.715526 12.433826 6.560318 7.713676 27 C 4.973598 8.046744 11.068392 4.897753 6.640173 28 C 6.084225 9.988001 13.536794 7.477762 8.723345 29 C 6.292201 9.408168 12.289123 6.065201 7.786647 30 C 6.770533 10.305648 13.477214 7.270508 8.761490 31 C 8.196129 11.695017 14.736591 8.493715 9.994616 32 H 2.772039 2.352296 6.060890 3.302977 4.110726 33 H 3.292271 3.891148 7.444420 2.589354 2.073134 34 H 3.408384 2.301766 6.355289 3.353323 2.059409 35 H 4.377550 4.973270 6.953530 2.516182 5.183565 36 H 4.786383 3.942319 5.459470 3.088770 5.175385 37 H 3.819865 4.631928 7.073286 3.839014 5.939217 38 H 5.213672 4.605513 6.405972 0.977034 2.440562 39 H 6.462996 4.493011 4.499415 2.319490 3.869518 40 H 6.929779 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470592 42 H 5.868732 3.415429 6.113240 4.877755 2.132966 43 H 2.449010 6.808228 11.101780 6.192165 6.687863 44 H 8.019491 6.365049 7.119603 4.617957 3.129902 45 H 4.442810 8.692034 12.671436 7.061758 7.970910 46 H 4.898034 7.424194 10.143893 3.962514 5.976714 47 H 6.786612 10.847469 14.530950 8.518964 9.634322 48 H 7.114955 9.884699 12.409021 6.215310 8.084488 6 7 8 9 10 6 N 0.000000 7 N 5.070910 0.000000 8 N 6.939618 2.255696 0.000000 9 N 7.609534 10.634265 12.619158 0.000000 10 C 3.223552 2.977720 4.496188 10.363227 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558391 2.426513 3.608685 10.387113 1.547112 13 C 4.667687 3.429263 4.403601 11.811610 1.535048 14 C 3.024191 5.381472 7.022433 10.093706 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517533 4.309029 4.669801 12.910737 2.578575 17 C 5.497028 3.725155 4.736831 12.209908 2.547212 18 C 1.376750 5.972376 7.734904 6.866381 4.435157 19 C 6.848784 5.234992 5.222382 14.210226 3.868332 20 C 6.832542 4.752535 5.280440 13.565736 3.843193 21 C 6.033064 2.198800 1.322379 12.217602 3.600858 22 C 2.313937 6.467523 7.934235 7.778902 4.814400 23 C 7.394418 5.396466 5.486751 14.486445 4.333887 24 C 2.451910 6.674430 8.569335 5.396371 5.539185 25 C 6.379874 1.324081 1.352869 11.665265 4.125836 26 C 3.741735 7.859435 9.644502 4.833329 6.831508 27 C 2.825745 6.459719 8.534848 4.836368 5.589066 28 C 4.875513 8.708218 10.559758 3.510786 7.926303 29 C 4.210825 7.464011 9.553134 3.513664 6.879907 30 C 5.069505 8.536802 10.523261 2.592375 7.953560 31 C 6.464841 9.663508 11.654154 1.162900 9.269890 32 H 3.328823 4.972265 6.097744 10.936929 2.144730 33 H 2.931746 2.727349 4.165239 9.403444 2.158223 34 H 4.035032 3.302301 3.920739 11.067077 2.193609 35 H 2.790003 5.280797 7.162725 9.304264 2.824952 36 H 4.061024 5.508385 6.979657 11.054958 2.766180 37 H 3.260363 6.386676 7.983230 10.143526 3.501704 38 H 3.771068 1.927693 4.060083 9.676663 1.934087 39 H 5.267570 3.577578 4.978971 11.507546 2.704053 40 H 7.580475 6.066833 5.770924 15.048758 4.731674 41 H 7.575997 5.333837 5.874452 13.979523 4.713006 42 H 6.384545 3.228064 2.150396 12.828797 4.008291 43 H 3.357448 7.326753 8.676280 7.751875 5.834318 44 H 7.085314 2.103133 2.148642 11.821511 4.961085 45 H 4.105510 8.282506 9.911864 5.634793 7.129403 46 H 2.441782 5.708302 7.866323 5.657898 4.799464 47 H 5.843155 9.662287 11.438447 3.490120 8.908818 48 H 4.840439 7.591873 9.740680 3.495447 7.202470 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430592 5.906457 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858860 5.824878 20 C 4.739307 4.810588 2.442033 4.682426 6.167718 21 C 4.904417 2.535390 3.620228 6.122288 5.429756 22 C 3.914605 4.574177 6.191599 4.755697 2.439139 23 C 5.071456 5.093524 2.798980 5.190298 6.527000 24 C 4.937444 5.543379 7.039905 5.328386 3.582640 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169195 6.689515 8.337945 6.600719 4.730886 27 C 5.212647 5.777994 7.045883 5.373691 4.116127 28 C 7.358904 7.810965 9.438495 7.674807 5.977202 29 C 6.574464 7.043233 8.314344 6.644266 5.501768 30 C 7.539533 7.971579 9.434574 7.699982 6.305959 31 C 8.913910 9.291644 10.732739 9.006053 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745173 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621765 5.719646 3.427543 5.384585 7.025902 42 H 5.094100 2.876376 3.923201 6.399905 5.613216 43 H 4.949479 5.453522 7.193321 5.796520 3.499384 44 H 6.491990 4.459096 5.035332 7.285576 6.982859 45 H 6.358061 6.877012 8.610097 6.906342 4.863032 46 H 4.554666 5.167847 6.194171 4.613983 3.703123 47 H 8.300482 8.719283 10.425322 8.649504 6.876043 48 H 7.036411 7.468431 8.560277 6.974935 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997603 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749317 4.310696 6.805446 4.513110 4.996267 22 C 6.654344 7.295804 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648403 1.387380 1.386451 24 C 7.910150 7.797607 1.470274 9.262301 9.166514 25 C 4.891066 4.357388 7.234410 5.566050 5.089739 26 C 9.125711 9.157975 2.511752 10.491469 10.523046 27 C 8.103122 7.571868 2.480184 9.406869 8.945052 28 C 10.318576 10.149671 3.780783 11.677297 11.528207 29 C 9.422744 8.738924 3.760231 10.709529 10.101959 30 C 10.458643 9.968726 4.274034 11.783288 11.343955 31 C 11.803159 11.185471 5.703488 13.113491 12.551173 32 H 2.739084 3.840410 4.309393 3.964939 4.806070 33 H 4.138074 4.493651 3.601888 5.471381 5.750680 34 H 2.892993 4.130120 4.760260 4.172763 5.125796 35 H 4.573130 3.844170 4.086317 5.594149 4.999559 36 H 3.385463 2.992913 5.344235 4.165922 3.840261 37 H 4.555325 4.623509 4.298514 5.515393 5.570461 38 H 4.028242 2.921367 4.919089 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673528 4.796427 7.078579 4.364080 5.360503 43 H 7.572299 8.335507 2.219037 8.912430 9.585644 44 H 5.780116 4.911281 7.940749 6.351337 5.550897 45 H 9.253186 9.552981 2.745353 10.620590 10.891498 46 H 7.335048 6.607434 2.664309 8.594660 7.969991 47 H 11.252825 11.181903 4.657736 12.619990 12.558918 48 H 9.759424 8.818159 4.628111 10.992009 10.148716 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063314 8.846822 0.000000 24 C 7.786020 2.540563 9.801304 0.000000 25 C 2.087619 7.659418 5.630177 7.912491 0.000000 26 C 8.847617 3.033576 11.104909 1.402817 9.047174 27 C 7.918463 3.774906 9.755226 1.402567 7.686504 28 C 9.873885 4.416549 12.207278 2.425100 9.858120 29 C 9.047773 4.958019 10.988545 2.425083 8.621193 30 C 9.970250 5.223012 12.161126 2.803999 9.669428 31 C 11.190929 6.628980 13.430968 4.233473 10.738287 32 H 4.946819 4.215609 4.831422 5.688060 6.037824 33 H 3.207409 3.818869 6.134439 4.615531 3.868703 34 H 2.649753 4.587630 5.116980 6.016643 4.136121 35 H 6.394347 4.860310 5.746445 4.886339 6.514143 36 H 6.149230 5.780916 4.332972 6.391114 6.576132 37 H 7.005728 4.634506 5.942484 5.357872 7.589637 38 H 3.681414 5.662935 5.141185 5.599651 3.149106 39 H 4.699353 7.278290 3.375277 7.419475 4.306504 40 H 5.019331 8.504635 2.161953 9.976478 6.308735 41 H 5.786036 9.433601 2.144037 9.841825 5.563821 42 H 1.081225 6.933368 5.151053 8.175999 3.147224 43 H 7.604787 1.080540 9.817460 2.949981 8.465619 44 H 3.132855 8.480296 6.223481 8.477138 1.081300 45 H 9.022528 2.738775 11.351465 2.164044 9.449613 46 H 7.295168 4.034305 8.845753 2.145321 6.955662 47 H 10.738633 5.079314 13.199935 3.408909 10.783011 48 H 9.357017 5.899338 11.139334 3.408915 8.699881 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810712 6.135812 8.077100 7.514724 8.391472 33 H 5.711238 4.899754 6.804190 6.136611 6.993269 34 H 7.054650 6.459501 8.268206 7.765160 8.588256 35 H 6.218226 4.678488 7.157653 5.863355 7.011505 36 H 7.681730 6.358334 8.739057 7.596711 8.708122 37 H 6.509753 5.556591 7.608118 6.806770 7.743834 38 H 6.931561 5.233692 7.778658 6.306036 7.511941 39 H 8.809200 7.014402 9.693006 8.088991 9.378341 40 H 11.146726 10.229912 12.381619 11.560008 12.577645 41 H 11.223116 9.490942 12.155840 10.570244 11.864577 42 H 9.169148 8.471512 10.276748 9.657562 10.504965 43 H 2.928295 4.320992 4.264206 5.322744 5.305433 44 H 9.610194 8.100009 10.308271 8.911096 9.992334 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308639 3.266092 0.000000 34 H 9.947898 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236409 4.734749 0.000000 36 H 9.986891 2.501908 4.709842 4.536120 1.776806 37 H 9.053688 2.480242 4.848699 4.879250 1.774771 38 H 8.676361 4.034271 2.581471 3.457317 3.469740 39 H 10.526383 4.294651 4.527794 4.586462 3.524157 40 H 13.934621 4.494937 6.149071 4.652555 6.469010 41 H 13.009057 5.783254 6.605272 6.127335 5.557048 42 H 11.772439 4.907614 3.594990 2.551402 6.828957 43 H 6.640987 5.149686 4.662026 5.370418 5.916746 44 H 10.962730 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844987 5.921234 7.079228 6.683522 46 H 4.601503 5.562982 4.407039 5.949231 3.821442 47 H 2.673087 8.957344 7.696095 9.110806 8.177091 48 H 2.675442 8.042476 6.624636 8.287353 6.081234 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128246 4.679205 2.436521 0.000000 40 H 4.977236 6.168502 6.063165 4.950504 0.000000 41 H 4.501197 6.270266 4.793162 2.503316 4.298257 42 H 6.415364 7.181845 4.510657 5.360607 4.650396 43 H 6.817140 5.595818 6.657950 8.339776 9.342868 44 H 7.260025 8.336293 3.674932 4.696779 7.128558 45 H 7.993392 6.720365 7.462418 9.316085 11.186730 46 H 5.525606 4.944553 4.318958 5.993796 9.470390 47 H 9.725529 8.521651 8.810702 10.751655 13.286371 48 H 7.841953 7.221258 6.389097 8.062065 11.900635 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598374 0.000000 44 H 5.837696 4.163681 9.288343 0.000000 45 H 11.662565 9.220952 2.269542 10.095492 0.000000 46 H 8.469990 7.912957 4.787386 7.344872 4.295206 47 H 13.207955 11.094193 4.716703 11.239947 2.456075 48 H 10.513077 10.057306 6.343994 8.869068 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379491688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1253. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2447 764. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2056. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3133 1895. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 2 cycles NFock= 2 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 0.000000182 -0.000000690 -0.000000562 2 9 0.000000162 -0.000000847 -0.000000145 3 9 -0.000000071 0.000000148 -0.000000191 4 8 0.000000044 0.000000417 0.000000155 5 7 -0.000000361 -0.000000433 0.000001057 6 7 -0.000000043 0.000000154 -0.000000455 7 7 0.000000183 0.000000147 0.000001136 8 7 0.000000133 -0.000000489 0.000001753 9 7 -0.000000122 0.000001036 0.000000167 10 6 -0.000000147 -0.000000067 -0.000000040 11 6 0.000000033 -0.000000148 -0.000000579 12 6 -0.000000006 -0.000000498 0.000000323 13 6 -0.000000127 -0.000000016 -0.000000013 14 6 0.000000055 0.000000314 -0.000000884 15 6 0.000000181 -0.000000470 -0.000000525 16 6 0.000000134 -0.000000279 -0.000000526 17 6 0.000000070 0.000000450 0.000000230 18 6 0.000000003 -0.000000311 -0.000000283 19 6 0.000000065 -0.000000358 -0.000000159 20 6 -0.000000004 0.000000551 -0.000000049 21 6 -0.000000131 -0.000000635 0.000000948 22 6 0.000000108 -0.000000920 -0.000000476 23 6 0.000000041 0.000000111 -0.000000056 24 6 0.000000134 0.000000023 -0.000000237 25 6 -0.000000637 -0.000000027 0.000001313 26 6 0.000000216 -0.000000197 -0.000000331 27 6 -0.000000045 0.000000541 -0.000000216 28 6 -0.000000013 0.000000084 -0.000000365 29 6 0.000000123 0.000000797 0.000000037 30 6 0.000000070 0.000000554 -0.000000014 31 6 -0.000000271 0.000000750 0.000000137 32 1 0.000000123 -0.000000452 -0.000000649 33 1 0.000000025 -0.000000439 0.000000435 34 1 0.000000034 -0.000000807 0.000000245 35 1 0.000000051 0.000000607 -0.000000733 36 1 0.000000123 0.000000412 -0.000000894 37 1 0.000000157 0.000000208 -0.000001240 38 1 -0.000000090 0.000000442 0.000000518 39 1 -0.000000122 0.000000770 0.000000124 40 1 0.000000092 -0.000000665 -0.000000310 41 1 -0.000000095 0.000000885 0.000000031 42 1 -0.000000015 -0.000000993 0.000000905 43 1 0.000000138 -0.000001039 -0.000000600 44 1 -0.000000239 0.000000284 0.000001758 45 1 0.000000096 -0.000000609 -0.000000499 46 1 -0.000000087 0.000000686 -0.000000089 47 1 -0.000000005 -0.000000142 -0.000000288 48 1 -0.000000141 0.000001159 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001758 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000057 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 3.27D-11 DEPred=-4.39D-12 R=-7.45D+00 Trust test=-7.45D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-5.54660788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 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0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00001 0.00001 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.586869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735706 2.573465 2 9 0 -3.567711 -1.080794 1.756225 3 9 0 -7.015168 -1.102658 -1.407323 4 8 0 -0.869542 0.254829 -1.276635 5 7 0 -2.101412 2.039943 0.701046 6 7 0 1.542116 -1.029967 0.243579 7 7 0 -1.792107 2.733221 -0.416305 8 7 0 -3.458181 3.759796 0.705526 9 7 0 8.625535 0.996979 -1.659487 10 6 0 -1.554068 -0.222830 -0.148145 11 6 0 -0.890935 -1.577609 0.259577 12 6 0 -1.412763 0.801644 1.002524 13 6 0 -3.035296 -0.462276 -0.472183 14 6 0 -0.803685 -2.531199 -0.935090 15 6 0 0.471256 -1.400487 0.875066 16 6 0 -3.968249 -0.876542 0.479099 17 6 0 -3.517117 -0.278020 -1.770391 18 6 0 2.642940 -0.980767 1.068930 19 6 0 -5.306171 -1.098199 0.197465 20 6 0 -4.851315 -0.488169 -2.104644 21 6 0 -3.097128 2.664165 1.351992 22 6 0 2.394492 -1.330951 2.373642 23 6 0 -5.726276 -0.895033 -1.109078 24 6 0 3.935803 -0.567073 0.504067 25 6 0 -2.635849 3.752547 -0.368705 26 6 0 5.120712 -0.612743 1.253599 27 6 0 3.993189 -0.111735 -0.821289 28 6 0 6.326439 -0.211359 0.702650 29 6 0 5.194613 0.291325 -1.382617 30 6 0 6.371499 0.245307 -0.622801 31 6 0 7.614124 0.659716 -1.195117 32 1 0 -1.539169 -2.019389 1.023189 33 1 0 -0.350882 1.020552 1.141921 34 1 0 -1.825743 0.413265 1.933560 35 1 0 -0.142108 -2.116934 -1.697045 36 1 0 -1.792072 -2.691362 -1.373483 37 1 0 -0.407293 -3.498351 -0.614836 38 1 0 -1.043316 1.214365 -1.337385 39 1 0 -2.808363 0.031732 -2.530128 40 1 0 -5.993342 -1.417628 0.971693 41 1 0 -5.213286 -0.341976 -3.116032 42 1 0 -3.514926 2.294129 2.278040 43 1 0 3.077212 -1.367801 3.210363 44 1 0 -2.648512 4.514065 -1.136260 45 1 0 5.108018 -0.972612 2.277350 46 1 0 3.076929 -0.078929 -1.400258 47 1 0 7.237943 -0.251535 1.289536 48 1 0 5.229500 0.643870 -2.408091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434415 0.000000 3 F 8.741260 4.679047 0.000000 4 O 4.623872 4.273435 6.295123 0.000000 5 N 5.083530 3.605889 6.202109 2.935192 0.000000 6 N 2.562773 5.329260 8.715381 3.126955 4.786326 7 N 5.943736 4.734909 6.555643 2.780957 1.350842 8 N 7.164152 4.954522 6.384337 4.786941 2.190602 9 N 9.356667 12.831971 15.783018 9.531729 11.033009 10 C 3.868397 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680466 2.958960 6.389106 2.405964 1.448624 13 C 5.015973 2.373148 4.138111 2.419065 2.917140 14 C 3.915307 4.121491 6.391107 2.807658 5.025572 15 C 1.752095 4.146311 7.832276 3.027809 4.299472 16 C 5.225326 1.353958 3.590743 3.736922 3.469903 17 C 6.255216 3.617185 3.612231 2.745428 3.672216 18 C 2.539673 6.249365 9.971246 4.400671 5.636391 19 C 6.528647 2.335011 2.344363 4.866963 4.513536 20 C 7.397160 4.111588 2.355019 4.134266 4.671746 21 C 5.965242 3.795995 6.095393 4.204369 1.343442 22 C 1.713746 5.999303 10.143447 5.147148 5.862905 23 C 7.489787 3.592197 1.339142 4.993809 5.003026 24 C 3.981608 7.624600 11.129421 5.190160 6.579004 25 C 7.083938 5.361425 6.620436 4.022214 2.088780 26 C 4.709848 8.715526 12.433829 6.560328 7.713698 27 C 4.973597 8.046729 11.068391 4.897740 6.640134 28 C 6.084224 9.988000 13.536797 7.477770 8.723361 29 C 6.292200 9.408154 12.289123 6.065191 7.786610 30 C 6.770532 10.305639 13.477216 7.270507 8.761479 31 C 8.196127 11.695009 14.736594 8.493714 9.994604 32 H 2.772038 2.352293 6.060887 3.302977 4.110726 33 H 3.292272 3.891146 7.444420 2.589354 2.073134 34 H 3.408382 2.301763 6.355286 3.353323 2.059409 35 H 4.377549 4.973270 6.953535 2.516181 5.183564 36 H 4.786383 3.942321 5.459474 3.088768 5.175385 37 H 3.819864 4.631927 7.073288 3.839013 5.939216 38 H 5.213673 4.605513 6.405974 0.977035 2.440563 39 H 6.462998 4.493011 4.499416 2.319492 3.869519 40 H 6.929772 2.571504 2.608266 5.839984 5.212980 41 H 8.352814 5.195446 2.597134 4.754752 5.470592 42 H 5.868729 3.415433 6.113244 4.877757 2.132966 43 H 2.449011 6.808222 11.101777 6.192168 6.687865 44 H 8.019493 6.365049 7.119603 4.617957 3.129902 45 H 4.442810 8.692039 12.671439 7.061774 7.970954 46 H 4.898033 7.424173 10.143889 3.962488 5.976647 47 H 6.786612 10.847471 14.530955 8.518976 9.634353 48 H 7.114953 9.884680 12.409020 6.215292 8.084431 6 7 8 9 10 6 N 0.000000 7 N 5.070905 0.000000 8 N 6.939611 2.255696 0.000000 9 N 7.609533 10.634252 12.619138 0.000000 10 C 3.223549 2.977719 4.496189 10.363224 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558385 2.426513 3.608685 10.387101 1.547111 13 C 4.667685 3.429262 4.403604 11.811609 1.535048 14 C 3.024192 5.381471 7.022435 10.093710 2.551651 15 C 1.297229 4.886511 6.488277 8.869277 2.556515 16 C 5.517529 4.309029 4.669804 12.910733 2.578574 17 C 5.497030 3.725155 4.736835 12.209911 2.547212 18 C 1.376750 5.972376 7.734900 6.866381 4.435157 19 C 6.848782 5.234991 5.222386 14.210224 3.868332 20 C 6.832544 4.752535 5.280444 13.565740 3.843193 21 C 6.033057 2.198800 1.322378 12.217584 3.600859 22 C 2.313937 6.467527 7.934236 7.778900 4.814401 23 C 7.394418 5.396466 5.486755 14.486447 4.333887 24 C 2.451910 6.674427 8.569328 5.396370 5.539184 25 C 6.379869 1.324082 1.352869 11.665250 4.125836 26 C 3.741733 7.859461 9.644526 4.833328 6.831515 27 C 2.825748 6.459678 8.534801 4.836368 5.589054 28 C 4.875512 8.708238 10.559776 3.510785 7.926309 29 C 4.210827 7.463972 9.553087 3.513664 6.879896 30 C 5.069505 8.536793 10.523246 2.592375 7.953557 31 C 6.464841 9.663497 11.654136 1.162900 9.269886 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931738 2.727349 4.165238 9.403430 2.158223 34 H 4.035025 3.302301 3.920739 11.067065 2.193609 35 H 2.790005 5.280795 7.162727 9.304269 2.824952 36 H 4.061026 5.508384 6.979660 11.054962 2.766180 37 H 3.260366 6.386675 7.983232 10.143533 3.501704 38 H 3.771065 1.927693 4.060084 9.676657 1.934087 39 H 5.267573 3.577579 4.978975 11.507552 2.704053 40 H 7.580472 6.066832 5.770928 15.048754 4.731673 41 H 7.575999 5.333837 5.874456 13.979531 4.713006 42 H 6.384537 3.228064 2.150396 12.828776 4.008294 43 H 3.357448 7.326757 8.676279 7.751872 5.834319 44 H 7.085309 2.103133 2.148642 11.821497 4.961084 45 H 4.105505 8.282555 9.911917 5.634793 7.129417 46 H 2.441787 5.708228 7.866244 5.657898 4.799440 47 H 5.843153 9.662323 11.438484 3.490120 8.908828 48 H 4.840442 7.591809 9.740606 3.495447 7.202452 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840870 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430589 5.906456 4.277752 2.220351 19 C 4.441621 4.406376 2.451469 4.858862 5.824876 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620231 6.122290 5.429753 22 C 3.914606 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190300 6.526999 24 C 4.937444 5.543374 7.039905 5.328387 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144496 26 C 6.169193 6.689530 8.337951 6.600705 4.730885 27 C 5.212650 5.777964 7.045875 5.373710 4.116129 28 C 7.358902 7.810976 9.438499 7.674798 5.977200 29 C 6.574466 7.043205 8.314337 6.644284 5.501769 30 C 7.539534 7.971570 9.434573 7.699986 6.305959 31 C 8.913910 9.291634 10.732737 9.006058 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108740 33 H 2.796539 1.093135 3.465572 4.139317 2.570710 34 H 2.763994 1.090055 2.831465 4.235992 3.112284 35 H 2.163327 4.173768 3.550876 1.090814 2.739574 36 H 2.172414 4.241507 2.706802 1.093046 3.441654 37 H 2.165124 4.702849 4.018023 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623741 4.939889 40 H 5.154344 5.089973 3.427464 5.639893 6.465342 41 H 5.621765 5.719646 3.427543 5.384588 7.025904 42 H 5.094101 2.876376 3.923205 6.399908 5.613213 43 H 4.949479 5.453523 7.193321 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285575 6.982858 45 H 6.358055 6.877045 8.610107 6.906316 4.863028 46 H 4.554672 5.167794 6.194156 4.614019 3.703127 47 H 8.300479 8.719305 10.425330 8.649487 6.876041 48 H 7.036415 7.468389 8.560266 6.974964 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819230 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749320 4.310698 6.805442 4.513113 4.996270 22 C 6.654341 7.295806 1.373546 8.005630 8.559617 23 C 2.369242 2.387137 8.648402 1.387380 1.386452 24 C 7.910147 7.797610 1.470275 9.262298 9.166517 25 C 4.891066 4.357387 7.234409 5.566049 5.089739 26 C 9.125714 9.157982 2.511752 10.491471 10.523052 27 C 8.103112 7.571865 2.480185 9.406862 8.945052 28 C 10.318578 10.149678 3.780782 11.677299 11.528213 29 C 9.422735 8.738922 3.760231 10.709523 10.101960 30 C 10.458639 9.968730 4.274034 11.783286 11.343959 31 C 11.803155 11.185474 5.703488 13.113488 12.551177 32 H 2.739081 3.840408 4.309392 3.964935 4.806068 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892991 4.130118 4.760256 4.172761 5.125794 35 H 4.573131 3.844174 4.086317 5.594152 4.999564 36 H 3.385466 2.992915 5.344235 4.165926 3.840264 37 H 4.555325 4.623511 4.298513 5.515394 5.570463 38 H 4.028243 2.921369 4.919089 5.086811 4.241246 39 H 3.350484 1.084195 6.610226 3.867241 2.150578 40 H 2.153236 3.866448 8.647870 1.083359 3.410568 41 H 3.841984 2.166063 8.924250 3.399966 1.084113 42 H 3.673533 4.796431 7.078573 4.364085 5.360507 43 H 7.572295 8.335509 2.219036 8.912426 9.585645 44 H 5.780115 4.911280 7.940749 6.351337 5.550896 45 H 9.253192 9.552990 2.745352 10.620594 10.891505 46 H 7.335032 6.607426 2.664310 8.594649 7.969986 47 H 11.252830 11.181913 4.657736 12.619994 12.558926 48 H 9.759411 8.818154 4.628111 10.992001 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063317 8.846821 0.000000 24 C 7.786013 2.540563 9.801304 0.000000 25 C 2.087619 7.659422 5.630176 7.912487 0.000000 26 C 8.847639 3.033578 11.104913 1.402816 9.047202 27 C 7.918420 3.774904 9.755223 1.402567 7.686459 28 C 9.873900 4.416549 12.207281 2.425100 9.858142 29 C 9.047731 4.958017 10.988544 2.425083 8.621149 30 C 9.970236 5.223011 12.161127 2.803999 9.669417 31 C 11.190912 6.628979 13.430969 4.233472 10.738273 32 H 4.946820 4.215608 4.831419 5.688060 6.037824 33 H 3.207408 3.818871 6.134438 4.615525 3.868703 34 H 2.649754 4.587629 5.116977 6.016637 4.136122 35 H 6.394348 4.860308 5.746450 4.886340 6.514142 36 H 6.149233 5.780915 4.332976 6.391115 6.576132 37 H 7.005729 4.634503 5.942485 5.357874 7.589636 38 H 3.681415 5.662939 5.141187 5.599651 3.149106 39 H 4.699356 7.278294 3.375277 7.419480 4.306504 40 H 5.019334 8.504630 2.161953 9.976474 6.308735 41 H 5.786038 9.433603 2.144037 9.841829 5.563820 42 H 1.081225 6.933366 5.151057 8.175990 3.147224 43 H 7.604786 1.080540 9.817458 2.949980 8.465622 44 H 3.132855 8.480301 6.223480 8.477136 1.081300 45 H 9.022576 2.738778 11.351469 2.164044 9.449668 46 H 7.295096 4.034303 8.845746 2.145321 6.955584 47 H 10.738665 5.079315 13.199941 3.408909 10.783052 48 H 9.356952 5.899335 11.139331 3.408914 8.699810 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810708 6.135815 8.077097 7.514727 8.391472 33 H 5.711257 4.899716 6.804203 6.136577 6.993258 34 H 7.054663 6.459473 8.268214 7.765133 8.588246 35 H 6.218212 4.678509 7.157643 5.863375 7.011509 36 H 7.681718 6.358352 8.739048 7.596728 8.708125 37 H 6.509732 5.556620 7.608103 6.806797 7.743840 38 H 6.931577 5.233668 7.778671 6.306013 7.511937 39 H 8.809209 7.014401 9.693016 8.088992 9.378347 40 H 11.146726 10.229904 12.381618 11.560001 12.577641 41 H 11.223123 9.490945 12.155848 10.570248 11.864584 42 H 9.169167 8.471470 10.276759 9.657520 10.504949 43 H 2.928298 4.320987 4.264207 5.322739 5.305431 44 H 9.610225 8.099964 10.308296 8.911051 9.992324 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308626 3.266093 0.000000 34 H 9.947887 2.613179 1.780647 0.000000 35 H 8.253536 3.059570 4.236406 4.734747 0.000000 36 H 9.986895 2.501909 4.709841 4.536120 1.776806 37 H 9.053694 2.480242 4.848698 4.879249 1.774771 38 H 8.676356 4.034271 2.581470 3.457316 3.469739 39 H 10.526389 4.294650 4.527795 4.586461 3.524161 40 H 13.934617 4.494933 6.149070 4.652552 6.469013 41 H 13.009064 5.783252 6.605272 6.127334 5.557054 42 H 11.772420 4.907616 3.594988 2.551402 6.828959 43 H 6.640983 5.149686 4.662028 5.370417 5.916745 44 H 10.962717 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844980 5.921275 7.079258 6.683495 46 H 4.601502 5.562988 4.406974 5.949184 3.821484 47 H 2.673087 8.957340 7.696120 9.110825 8.177074 48 H 2.675442 8.042481 6.624586 8.287313 6.081266 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679207 2.436524 0.000000 40 H 4.977240 6.168503 6.063166 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415370 7.181848 4.510659 5.360611 4.650401 43 H 6.817139 5.595816 6.657953 8.339780 9.342862 44 H 7.260024 8.336292 3.674932 4.696778 7.128558 45 H 7.993368 6.720324 7.462445 9.316096 11.186732 46 H 5.525639 4.944607 4.318909 5.993790 9.470379 47 H 9.725513 8.521624 8.810722 10.751667 13.286373 48 H 7.841980 7.221301 6.389060 8.062062 11.900625 41 42 43 44 45 41 H 0.000000 42 H 6.239349 0.000000 43 H 10.478928 7.598370 0.000000 44 H 5.837695 4.163680 9.288347 0.000000 45 H 11.662572 9.220996 2.269552 10.095550 0.000000 46 H 8.469990 7.912890 4.787381 7.344791 4.295206 47 H 13.207964 11.094221 4.716706 11.239992 2.456076 48 H 10.513079 10.057244 6.343988 8.868993 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383249733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2469 886. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1476 494. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000098 -0.000001191 -0.000000692 2 9 0.000000053 -0.000000826 -0.000000354 3 9 0.000000198 0.000000194 -0.000000127 4 8 -0.000000126 0.000000435 0.000000138 5 7 0.000000385 -0.000000360 0.000000508 6 7 0.000000164 -0.000000173 -0.000000291 7 7 -0.000000586 0.000000071 0.000001097 8 7 -0.000000518 -0.000000215 0.000001212 9 7 -0.000000025 0.000001066 0.000000112 10 6 0.000000225 0.000000058 0.000000059 11 6 0.000000154 -0.000000135 -0.000000419 12 6 -0.000000023 -0.000000394 0.000000466 13 6 0.000000308 0.000000067 0.000000014 14 6 0.000000164 0.000000293 -0.000000835 15 6 -0.000000037 -0.000000131 -0.000000472 16 6 -0.000000139 -0.000000523 0.000000312 17 6 -0.000000282 0.000000503 -0.000000378 18 6 0.000000283 -0.000000233 -0.000000556 19 6 0.000000001 -0.000000334 -0.000000311 20 6 -0.000000116 0.000000492 0.000000058 21 6 -0.000000135 -0.000000714 0.000001295 22 6 0.000000093 -0.000000552 -0.000000651 23 6 -0.000000070 0.000000123 -0.000000245 24 6 -0.000000134 -0.000000003 -0.000000397 25 6 0.000000304 -0.000000085 0.000001645 26 6 -0.000000143 -0.000000242 -0.000000335 27 6 0.000000042 0.000000466 -0.000000011 28 6 0.000000132 0.000000054 -0.000000149 29 6 -0.000000253 0.000000721 -0.000000006 30 6 -0.000000128 0.000000555 -0.000000148 31 6 -0.000000002 0.000000839 0.000000054 32 1 0.000000099 -0.000000454 -0.000000681 33 1 -0.000000106 -0.000000476 0.000000388 34 1 0.000000025 -0.000000813 0.000000254 35 1 0.000000063 0.000000623 -0.000000764 36 1 0.000000031 0.000000406 -0.000000927 37 1 0.000000148 0.000000196 -0.000001244 38 1 -0.000000160 0.000000404 0.000000524 39 1 -0.000000020 0.000000816 0.000000115 40 1 0.000000118 -0.000000654 -0.000000323 41 1 -0.000000039 0.000000877 0.000000121 42 1 -0.000000131 -0.000001093 0.000001164 43 1 0.000000206 -0.000001023 -0.000000480 44 1 -0.000000292 0.000000265 0.000001817 45 1 0.000000122 -0.000000568 -0.000000409 46 1 0.000000032 0.000000643 -0.000000052 47 1 0.000000096 -0.000000095 -0.000000230 48 1 -0.000000079 0.000001123 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001817 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000076 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= -1.77D-11 DEPred=-1.59D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-7.02071106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 -0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 -0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 -0.00000 0.00000 0.00000 0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 0.00000 0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07318 -0.00000 0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A73 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00645 0.00000 0.00000 0.00001 0.00001 0.00646 D2 3.12352 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 -0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 -0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00073 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99324 0.00000 0.00000 -0.00000 -0.00000 -0.99325 D11 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3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.631706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735717 2.573461 2 9 0 -3.567717 -1.080803 1.756221 3 9 0 -7.015164 -1.102652 -1.407338 4 8 0 -0.869541 0.254839 -1.276627 5 7 0 -2.101414 2.039941 0.701060 6 7 0 1.542117 -1.029970 0.243576 7 7 0 -1.792106 2.733226 -0.416284 8 7 0 -3.458189 3.759791 0.705543 9 7 0 8.625536 0.996969 -1.659498 10 6 0 -1.554068 -0.222828 -0.148140 11 6 0 -0.890935 -1.577608 0.259576 12 6 0 -1.412765 0.801641 1.002534 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803686 -2.531193 -0.935096 15 6 0 0.471257 -1.400490 0.875064 16 6 0 -3.968251 -0.876544 0.479095 17 6 0 -3.517113 -0.278010 -1.770392 18 6 0 2.642941 -0.980769 1.068927 19 6 0 -5.306172 -1.098200 0.197455 20 6 0 -4.851309 -0.488158 -2.104650 21 6 0 -3.097136 2.664157 1.352005 22 6 0 2.394493 -1.330955 2.373638 23 6 0 -5.726274 -0.895027 -1.109089 24 6 0 3.935803 -0.567074 0.504064 25 6 0 -2.635849 3.752551 -0.368682 26 6 0 5.120704 -0.612693 1.253612 27 6 0 3.993198 -0.111788 -0.821309 28 6 0 6.326431 -0.211312 0.702661 29 6 0 5.194622 0.291270 -1.382640 30 6 0 6.371500 0.245301 -0.622808 31 6 0 7.614125 0.659708 -1.195126 32 1 0 -1.539168 -2.019391 1.023186 33 1 0 -0.350885 1.020549 1.141935 34 1 0 -1.825747 0.413258 1.933568 35 1 0 -0.142109 -2.116925 -1.697050 36 1 0 -1.792073 -2.691354 -1.373489 37 1 0 -0.407293 -3.498347 -0.614846 38 1 0 -1.043316 1.214374 -1.337372 39 1 0 -2.808357 0.031747 -2.530125 40 1 0 -5.993345 -1.417634 0.971679 41 1 0 -5.213277 -0.341959 -3.116037 42 1 0 -3.514938 2.294113 2.278048 43 1 0 3.077213 -1.367810 3.210359 44 1 0 -2.648509 4.514073 -1.136233 45 1 0 5.108005 -0.972517 2.277379 46 1 0 3.076944 -0.079019 -1.400290 47 1 0 7.237929 -0.251447 1.289560 48 1 0 5.229515 0.643774 -2.408127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434424 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623871 4.273436 6.295121 0.000000 5 N 5.083532 3.605891 6.202111 2.935192 0.000000 6 N 2.562773 5.329266 8.715380 3.126954 4.786331 7 N 5.943736 4.734911 6.555645 2.780956 1.350842 8 N 7.164156 4.954520 6.384332 4.786939 2.190603 9 N 9.356668 12.831979 15.783012 9.531727 11.033018 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106754 6.364776 2.391284 3.840160 12 C 3.680467 2.958962 6.389107 2.405964 1.448624 13 C 5.015975 2.373149 4.138111 2.419064 2.917140 14 C 3.915307 4.121490 6.391103 2.807660 5.025572 15 C 1.752094 4.146317 7.832277 3.027808 4.299474 16 C 5.225331 1.353957 3.590742 3.736922 3.469904 17 C 6.255217 3.617186 3.612230 2.745427 3.672216 18 C 2.539673 6.249372 9.971246 4.400668 5.636392 19 C 6.528653 2.335011 2.344363 4.866963 4.513538 20 C 7.397162 4.111589 2.355019 4.134265 4.671747 21 C 5.965247 3.795993 6.095389 4.204367 1.343442 22 C 1.713746 5.999310 10.143449 5.147144 5.862903 23 C 7.489792 3.592197 1.339141 4.993807 5.003028 24 C 3.981609 7.624607 11.129420 5.190157 6.579007 25 C 7.083939 5.361427 6.620438 4.022213 2.088780 26 C 4.709848 8.715526 12.433825 6.560317 7.713675 27 C 4.973598 8.046743 11.068391 4.897750 6.640169 28 C 6.084225 9.988001 13.536793 7.477760 8.723344 29 C 6.292201 9.408166 12.289121 6.065198 7.786642 30 C 6.770533 10.305647 13.477212 7.270505 8.761486 31 C 8.196128 11.695017 14.736589 8.493712 9.994612 32 H 2.772039 2.352296 6.060890 3.302977 4.110726 33 H 3.292272 3.891148 7.444420 2.589354 2.073134 34 H 3.408387 2.301766 6.355288 3.353323 2.059409 35 H 4.377549 4.973270 6.953529 2.516183 5.183565 36 H 4.786383 3.942318 5.459469 3.088770 5.175385 37 H 3.819863 4.631927 7.073284 3.839014 5.939216 38 H 5.213673 4.605513 6.405972 0.977034 2.440562 39 H 6.462997 4.493012 4.499415 2.319490 3.869518 40 H 6.929780 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470592 42 H 5.868736 3.415428 6.113237 4.877754 2.132966 43 H 2.449010 6.808229 11.101780 6.192164 6.687864 44 H 8.019493 6.365050 7.119605 4.617956 3.129902 45 H 4.442810 8.692035 12.671436 7.061757 7.970910 46 H 4.898034 7.424193 10.143890 3.962511 5.976709 47 H 6.786612 10.847469 14.530949 8.518962 9.634320 48 H 7.114955 9.884697 12.409018 6.215307 8.084482 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939616 2.255696 0.000000 9 N 7.609533 10.634258 12.619152 0.000000 10 C 3.223551 2.977720 4.496187 10.363225 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558390 2.426513 3.608686 10.387110 1.547112 13 C 4.667686 3.429264 4.403600 11.811608 1.535048 14 C 3.024191 5.381473 7.022433 10.093707 2.551651 15 C 1.297229 4.886511 6.488280 8.869277 2.556516 16 C 5.517532 4.309031 4.669801 12.910736 2.578575 17 C 5.497028 3.725157 4.736830 12.209905 2.547212 18 C 1.376750 5.972374 7.734904 6.866381 4.435156 19 C 6.848784 5.234994 5.222382 14.210224 3.868332 20 C 6.832542 4.752537 5.280439 13.565733 3.843193 21 C 6.033063 2.198800 1.322379 12.217598 3.600857 22 C 2.313936 6.467522 7.934237 7.778902 4.814400 23 C 7.394418 5.396468 5.486750 14.486443 4.333887 24 C 2.451910 6.674426 8.569333 5.396371 5.539184 25 C 6.379872 1.324081 1.352869 11.665257 4.125836 26 C 3.741735 7.859433 9.644501 4.833329 6.831507 27 C 2.825745 6.459713 8.534844 4.836368 5.589065 28 C 4.875513 8.708214 10.559757 3.510786 7.926302 29 C 4.210824 7.464004 9.553129 3.513664 6.879905 30 C 5.069505 8.536797 10.523257 2.592375 7.953558 31 C 6.464840 9.663501 11.654149 1.162900 9.269887 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931745 2.727348 4.165240 9.403441 2.158223 34 H 4.035032 3.302301 3.920739 11.067075 2.193609 35 H 2.790004 5.280797 7.162725 9.304265 2.824952 36 H 4.061025 5.508385 6.979655 11.054958 2.766180 37 H 3.260364 6.386676 7.983230 10.143528 3.501704 38 H 3.771066 1.927693 4.060081 9.676659 1.934087 39 H 5.267569 3.577579 4.978970 11.507543 2.704053 40 H 7.580475 6.066835 5.770924 15.048757 4.731674 41 H 7.575996 5.333839 5.874450 13.979520 4.713006 42 H 6.384545 3.228064 2.150396 12.828794 4.008291 43 H 3.357448 7.326753 8.676282 7.751875 5.834318 44 H 7.085311 2.103133 2.148642 11.821502 4.961084 45 H 4.105510 8.282505 9.911865 5.634793 7.129403 46 H 2.441781 5.708295 7.866317 5.657898 4.799461 47 H 5.843155 9.662284 11.438446 3.490120 8.908817 48 H 4.840439 7.591865 9.740672 3.495447 7.202467 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840868 4.487821 17 C 3.564623 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430592 5.906456 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858859 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574178 6.191600 4.755696 2.439139 23 C 5.071456 5.093524 2.798980 5.190297 6.527000 24 C 4.937444 5.543378 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234974 6.569862 6.144496 26 C 6.169195 6.689514 8.337945 6.600719 4.730886 27 C 5.212647 5.777992 7.045881 5.373692 4.116127 28 C 7.358904 7.810964 9.438494 7.674808 5.977202 29 C 6.574463 7.043230 8.314342 6.644267 5.501768 30 C 7.539533 7.971577 9.434572 7.699983 6.305959 31 C 8.913910 9.291642 10.732737 9.006054 7.716908 32 H 1.094751 2.823938 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570712 34 H 2.763995 1.090055 2.831465 4.235993 3.112288 35 H 2.163328 4.173769 3.550873 1.090814 2.739574 36 H 2.172414 4.241507 2.706799 1.093046 3.441654 37 H 2.165124 4.702849 4.018021 1.093194 2.718950 38 H 3.220035 2.404580 2.743661 3.774722 3.745172 39 H 3.748195 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639891 6.465346 41 H 5.621765 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923199 6.399904 5.613217 43 H 4.949479 5.453523 7.193321 5.796520 3.499383 44 H 6.491990 4.459096 5.035333 7.285575 6.982858 45 H 6.358061 6.877013 8.610097 6.906342 4.863032 46 H 4.554666 5.167844 6.194169 4.613984 3.703123 47 H 8.300482 8.719283 10.425321 8.649504 6.876043 48 H 7.036411 7.468428 8.560274 6.974937 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997603 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749317 4.310694 6.805447 4.513109 4.996266 22 C 6.654344 7.295804 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797606 1.470274 9.262300 9.166513 25 C 4.891067 4.357388 7.234408 5.566051 5.089740 26 C 9.125711 9.157974 2.511752 10.491469 10.523045 27 C 8.103121 7.571866 2.480184 9.406868 8.945050 28 C 10.318576 10.149670 3.780782 11.677297 11.528206 29 C 9.422742 8.738921 3.760231 10.709528 10.101957 30 C 10.458641 9.968724 4.274034 11.783287 11.343953 31 C 11.803157 11.185468 5.703488 13.113489 12.551171 32 H 2.739083 3.840410 4.309393 3.964938 4.806070 33 H 4.138074 4.493651 3.601887 5.471381 5.750681 34 H 2.892992 4.130119 4.760261 4.172763 5.125796 35 H 4.573129 3.844169 4.086317 5.594148 4.999559 36 H 3.385462 2.992913 5.344236 4.165921 3.840260 37 H 4.555324 4.623509 4.298514 5.515392 5.570461 38 H 4.028242 2.921367 4.919087 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841985 2.166063 8.924247 3.399966 1.084112 42 H 3.673526 4.796425 7.078581 4.364078 5.360500 43 H 7.572299 8.335507 2.219037 8.912431 9.585645 44 H 5.780117 4.911281 7.940747 6.351339 5.550898 45 H 9.253186 9.552981 2.745353 10.620591 10.891498 46 H 7.335046 6.607432 2.664309 8.594658 7.969988 47 H 11.252825 11.181902 4.657736 12.619990 12.558917 48 H 9.759421 8.818156 4.628111 10.992007 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063313 8.846823 0.000000 24 C 7.786019 2.540563 9.801303 0.000000 25 C 2.087619 7.659418 5.630178 7.912487 0.000000 26 C 8.847617 3.033576 11.104909 1.402817 9.047172 27 C 7.918459 3.774906 9.755224 1.402566 7.686498 28 C 9.873885 4.416549 12.207277 2.425100 9.858116 29 C 9.047769 4.958019 10.988543 2.425083 8.621186 30 C 9.970247 5.223012 12.161124 2.803999 9.669422 31 C 11.190926 6.628980 13.430966 4.233473 10.738280 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207410 3.818869 6.134439 4.615530 3.868703 34 H 2.649754 4.587632 5.116979 6.016643 4.136122 35 H 6.394346 4.860309 5.746444 4.886339 6.514142 36 H 6.149228 5.780916 4.332970 6.391114 6.576132 37 H 7.005727 4.634505 5.942483 5.357874 7.589636 38 H 3.681412 5.662935 5.141185 5.599649 3.149105 39 H 4.699352 7.278290 3.375277 7.419473 4.306504 40 H 5.019331 8.504636 2.161953 9.976477 6.308736 41 H 5.786034 9.433601 2.144037 9.841823 5.563821 42 H 1.081225 6.933371 5.151050 8.175999 3.147224 43 H 7.604790 1.080540 9.817461 2.949981 8.465620 44 H 3.132855 8.480296 6.223483 8.477134 1.081300 45 H 9.022530 2.738775 11.351465 2.164044 9.449612 46 H 7.295163 4.034305 8.845751 2.145320 6.955655 47 H 10.738633 5.079315 13.199934 3.408909 10.783008 48 H 9.357011 5.899337 11.139331 3.408914 8.699872 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721029 2.453248 2.454568 1.429475 32 H 6.810712 6.135812 8.077100 7.514724 8.391472 33 H 5.711238 4.899751 6.804189 6.136608 6.993267 34 H 7.054651 6.459500 8.268206 7.765159 8.588255 35 H 6.218225 4.678489 7.157653 5.863357 7.011506 36 H 7.681730 6.358335 8.739058 7.596712 8.708122 37 H 6.509754 5.556594 7.608119 6.806772 7.743837 38 H 6.931560 5.233689 7.778656 6.306032 7.511938 39 H 8.809199 7.014399 9.693005 8.088989 9.378339 40 H 11.146726 10.229911 12.381619 11.560007 12.577644 41 H 11.223115 9.490940 12.155838 10.570242 11.864575 42 H 9.169150 8.471510 10.276748 9.657559 10.504964 43 H 2.928295 4.320991 4.264206 5.322744 5.305433 44 H 9.610191 8.100002 10.308266 8.911088 9.992327 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308637 3.266091 0.000000 34 H 9.947897 2.613179 1.780647 0.000000 35 H 8.253532 3.059570 4.236409 4.734749 0.000000 36 H 9.986891 2.501909 4.709841 4.536119 1.776806 37 H 9.053690 2.480242 4.848699 4.879250 1.774771 38 H 8.676357 4.034271 2.581471 3.457317 3.469740 39 H 10.526380 4.294651 4.527794 4.586462 3.524157 40 H 13.934620 4.494937 6.149071 4.652555 6.469009 41 H 13.009054 5.783254 6.605272 6.127335 5.557047 42 H 11.772437 4.907613 3.594990 2.551402 6.828956 43 H 6.640986 5.149686 4.662027 5.370421 5.916745 44 H 10.962721 6.969927 4.761705 5.188189 7.111026 45 H 4.582913 6.844988 5.921234 7.079229 6.683521 46 H 4.601502 5.562982 4.407035 5.949229 3.821444 47 H 2.673087 8.957345 7.696094 9.110807 8.177091 48 H 2.675442 8.042476 6.624632 8.287350 6.081236 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128246 4.679205 2.436521 0.000000 40 H 4.977235 6.168501 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793162 2.503316 4.298256 42 H 6.415363 7.181845 4.510656 5.360605 4.650394 43 H 6.817139 5.595818 6.657950 8.339776 9.342869 44 H 7.260025 8.336292 3.674930 4.696779 7.128560 45 H 7.993392 6.720365 7.462417 9.316084 11.186731 46 H 5.525608 4.944556 4.318954 5.993793 9.470389 47 H 9.725529 8.521652 8.810700 10.751654 13.286371 48 H 7.841954 7.221262 6.389093 8.062062 11.900633 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478927 7.598378 0.000000 44 H 5.837697 4.163681 9.288343 0.000000 45 H 11.662564 9.220955 2.269542 10.095490 0.000000 46 H 8.469988 7.912954 4.787386 7.344864 4.295206 47 H 13.207953 11.094194 4.716703 11.239943 2.456075 48 H 10.513073 10.057302 6.343994 8.869058 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380160693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2346 2260. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000144 -0.000000665 -0.000000550 2 9 0.000000123 -0.000000814 -0.000000291 3 9 -0.000000139 0.000000135 -0.000000204 4 8 -0.000000002 0.000000425 0.000000189 5 7 -0.000000345 -0.000000322 0.000000919 6 7 -0.000000015 0.000000143 -0.000000368 7 7 0.000000107 0.000000124 0.000001251 8 7 0.000000104 -0.000000463 0.000001769 9 7 -0.000000186 0.000001016 0.000000199 10 6 -0.000000104 -0.000000083 -0.000000054 11 6 0.000000067 -0.000000147 -0.000000584 12 6 0.000000004 -0.000000485 0.000000327 13 6 -0.000000216 -0.000000024 -0.000000082 14 6 0.000000026 0.000000307 -0.000000903 15 6 0.000000206 -0.000000474 -0.000000547 16 6 0.000000219 -0.000000313 -0.000000351 17 6 0.000000078 0.000000456 0.000000252 18 6 -0.000000049 -0.000000262 -0.000000344 19 6 0.000000069 -0.000000343 -0.000000208 20 6 0.000000022 0.000000552 -0.000000029 21 6 -0.000000111 -0.000000709 0.000001012 22 6 0.000000182 -0.000000934 -0.000000499 23 6 0.000000094 0.000000120 -0.000000033 24 6 0.000000080 0.000000011 -0.000000225 25 6 -0.000000541 -0.000000118 0.000001276 26 6 0.000000176 -0.000000182 -0.000000357 27 6 -0.000000046 0.000000512 -0.000000164 28 6 -0.000000048 0.000000040 -0.000000246 29 6 0.000000000 0.000000789 -0.000000012 30 6 -0.000000037 0.000000520 0.000000029 31 6 0.000000010 0.000000841 0.000000009 32 1 0.000000131 -0.000000462 -0.000000651 33 1 0.000000012 -0.000000425 0.000000445 34 1 0.000000022 -0.000000812 0.000000233 35 1 0.000000052 0.000000612 -0.000000730 36 1 0.000000124 0.000000410 -0.000000895 37 1 0.000000164 0.000000196 -0.000001239 38 1 -0.000000063 0.000000447 0.000000507 39 1 -0.000000116 0.000000760 0.000000152 40 1 0.000000082 -0.000000670 -0.000000294 41 1 -0.000000095 0.000000886 0.000000021 42 1 -0.000000012 -0.000000969 0.000000874 43 1 0.000000134 -0.000001053 -0.000000587 44 1 -0.000000261 0.000000313 0.000001755 45 1 0.000000115 -0.000000603 -0.000000496 46 1 -0.000000072 0.000000684 -0.000000103 47 1 0.000000026 -0.000000131 -0.000000277 48 1 -0.000000114 0.000001163 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001769 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000051 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 4.23D-11 DEPred=-1.63D-11 R=-2.59D+00 Trust test=-2.59D+00 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.37160475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 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 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.720205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735709 2.573463 2 9 0 -3.567711 -1.080798 1.756224 3 9 0 -7.015167 -1.102656 -1.407326 4 8 0 -0.869542 0.254833 -1.276633 5 7 0 -2.101412 2.039942 0.701050 6 7 0 1.542116 -1.029967 0.243578 7 7 0 -1.792107 2.733222 -0.416298 8 7 0 -3.458182 3.759795 0.705532 9 7 0 8.625536 0.996976 -1.659489 10 6 0 -1.554068 -0.222829 -0.148144 11 6 0 -0.890935 -1.577608 0.259576 12 6 0 -1.412763 0.801643 1.002527 13 6 0 -3.035296 -0.462275 -0.472183 14 6 0 -0.803685 -2.531197 -0.935093 15 6 0 0.471256 -1.400488 0.875065 16 6 0 -3.968249 -0.876543 0.479098 17 6 0 -3.517116 -0.278017 -1.770391 18 6 0 2.642940 -0.980767 1.068929 19 6 0 -5.306171 -1.098200 0.197463 20 6 0 -4.851314 -0.488165 -2.104645 21 6 0 -3.097130 2.664163 1.351996 22 6 0 2.394492 -1.330953 2.373640 23 6 0 -5.726276 -0.895031 -1.109080 24 6 0 3.935803 -0.567073 0.504066 25 6 0 -2.635849 3.752548 -0.368698 26 6 0 5.120709 -0.612726 1.253604 27 6 0 3.993192 -0.111753 -0.821295 28 6 0 6.326436 -0.211343 0.702655 29 6 0 5.194616 0.291306 -1.382624 30 6 0 6.371500 0.245305 -0.622802 31 6 0 7.614125 0.659714 -1.195119 32 1 0 -1.539169 -2.019390 1.023187 33 1 0 -0.350882 1.020551 1.141925 34 1 0 -1.825744 0.413263 1.933562 35 1 0 -0.142108 -2.116930 -1.697048 36 1 0 -1.792072 -2.691359 -1.373487 37 1 0 -0.407292 -3.498350 -0.614841 38 1 0 -1.043316 1.214368 -1.337381 39 1 0 -2.808362 0.031737 -2.530127 40 1 0 -5.993342 -1.417630 0.971690 41 1 0 -5.213285 -0.341970 -3.116033 42 1 0 -3.514929 2.294124 2.278043 43 1 0 3.077212 -1.367806 3.210361 44 1 0 -2.648511 4.514067 -1.136252 45 1 0 5.108013 -0.972580 2.277360 46 1 0 3.076934 -0.078960 -1.400269 47 1 0 7.237938 -0.251505 1.289546 48 1 0 5.229505 0.643837 -2.408103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434416 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623872 4.273435 6.295123 0.000000 5 N 5.083530 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329260 8.715381 3.126955 4.786326 7 N 5.943735 4.734910 6.555644 2.780956 1.350842 8 N 7.164152 4.954522 6.384336 4.786941 2.190602 9 N 9.356667 12.831972 15.783017 9.531729 11.033011 10 C 3.868396 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680465 2.958960 6.389106 2.405964 1.448624 13 C 5.015973 2.373148 4.138111 2.419065 2.917140 14 C 3.915307 4.121490 6.391106 2.807659 5.025572 15 C 1.752094 4.146311 7.832276 3.027809 4.299472 16 C 5.225326 1.353957 3.590743 3.736922 3.469903 17 C 6.255216 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249366 9.971245 4.400670 5.636391 19 C 6.528647 2.335011 2.344363 4.866963 4.513537 20 C 7.397160 4.111588 2.355019 4.134266 4.671746 21 C 5.965242 3.795995 6.095392 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147148 5.862904 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624600 11.129421 5.190159 6.579004 25 C 7.083937 5.361426 6.620437 4.022213 2.088780 26 C 4.709848 8.715524 12.433828 6.560325 7.713689 27 C 4.973597 8.046733 11.068392 4.897744 6.640145 28 C 6.084224 9.987998 13.536796 7.477767 8.723355 29 C 6.292200 9.408157 12.289124 6.065194 7.786620 30 C 6.770532 10.305641 13.477216 7.270507 8.761481 31 C 8.196128 11.695010 14.736593 8.493714 9.994606 32 H 2.772038 2.352293 6.060887 3.302977 4.110726 33 H 3.292271 3.891146 7.444420 2.589354 2.073134 34 H 3.408383 2.301763 6.355286 3.353323 2.059409 35 H 4.377549 4.973270 6.953534 2.516181 5.183564 36 H 4.786383 3.942320 5.459473 3.088768 5.175385 37 H 3.819864 4.631927 7.073287 3.839013 5.939216 38 H 5.213673 4.605513 6.405974 0.977035 2.440562 39 H 6.462998 4.493011 4.499416 2.319492 3.869519 40 H 6.929772 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754752 5.470592 42 H 5.868730 3.415432 6.113242 4.877756 2.132966 43 H 2.449011 6.808222 11.101777 6.192168 6.687865 44 H 8.019492 6.365049 7.119603 4.617956 3.129902 45 H 4.442810 8.692036 12.671438 7.061769 7.970938 46 H 4.898033 7.424179 10.143891 3.962496 5.976668 47 H 6.786612 10.847469 14.530953 8.518972 9.634341 48 H 7.114954 9.884685 12.409021 6.215298 8.084448 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939611 2.255696 0.000000 9 N 7.609533 10.634254 12.619142 0.000000 10 C 3.223549 2.977719 4.496189 10.363225 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558386 2.426513 3.608685 10.387104 1.547111 13 C 4.667685 3.429263 4.403603 11.811609 1.535048 14 C 3.024192 5.381471 7.022434 10.093709 2.551651 15 C 1.297229 4.886511 6.488278 8.869277 2.556515 16 C 5.517530 4.309030 4.669804 12.910734 2.578574 17 C 5.497029 3.725156 4.736833 12.209910 2.547212 18 C 1.376749 5.972375 7.734900 6.866381 4.435156 19 C 6.848782 5.234993 5.222386 14.210224 3.868332 20 C 6.832543 4.752536 5.280443 13.565739 3.843193 21 C 6.033058 2.198800 1.322379 12.217588 3.600859 22 C 2.313937 6.467525 7.934236 7.778901 4.814401 23 C 7.394418 5.396467 5.486754 14.486447 4.333887 24 C 2.451910 6.674426 8.569328 5.396371 5.539184 25 C 6.379869 1.324081 1.352869 11.665252 4.125836 26 C 3.741733 7.859451 9.644517 4.833329 6.831512 27 C 2.825747 6.459690 8.534815 4.836368 5.589058 28 C 4.875512 8.708229 10.559768 3.510786 7.926307 29 C 4.210826 7.463983 9.553101 3.513664 6.879899 30 C 5.069505 8.536794 10.523249 2.592375 7.953558 31 C 6.464841 9.663498 11.654140 1.162900 9.269887 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931739 2.727349 4.165239 9.403434 2.158223 34 H 4.035027 3.302301 3.920739 11.067068 2.193609 35 H 2.790005 5.280795 7.162726 9.304268 2.824952 36 H 4.061026 5.508384 6.979659 11.054961 2.766180 37 H 3.260366 6.386675 7.983231 10.143531 3.501704 38 H 3.771065 1.927693 4.060083 9.676658 1.934087 39 H 5.267572 3.577579 4.978973 11.507551 2.704053 40 H 7.580472 6.066833 5.770928 15.048755 4.731673 41 H 7.575999 5.333838 5.874455 13.979529 4.713006 42 H 6.384538 3.228064 2.150396 12.828781 4.008293 43 H 3.357448 7.326756 8.676280 7.751873 5.834319 44 H 7.085309 2.103133 2.148642 11.821499 4.961084 45 H 4.105507 8.282537 9.911898 5.634794 7.129412 46 H 2.441785 5.708251 7.866269 5.657898 4.799448 47 H 5.843153 9.662309 11.438470 3.490120 8.908824 48 H 4.840441 7.591828 9.740628 3.495447 7.202458 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840870 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430590 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858862 5.824876 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620230 6.122289 5.429754 22 C 3.914605 4.574178 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190300 6.526999 24 C 4.937444 5.543375 7.039905 5.328387 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169193 6.689524 8.337949 6.600710 4.730885 27 C 5.212649 5.777973 7.045877 5.373704 4.116128 28 C 7.358902 7.810971 9.438498 7.674801 5.977201 29 C 6.574465 7.043213 8.314339 6.644278 5.501769 30 C 7.539533 7.971572 9.434573 7.699985 6.305959 31 C 8.913910 9.291636 10.732738 9.006056 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570711 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163327 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939888 40 H 5.154344 5.089973 3.427464 5.639893 6.465343 41 H 5.621765 5.719646 3.427543 5.384587 7.025903 42 H 5.094101 2.876376 3.923203 6.399907 5.613214 43 H 4.949479 5.453523 7.193321 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982858 45 H 6.358057 6.877033 8.610103 6.906325 4.863030 46 H 4.554670 5.167811 6.194161 4.614007 3.703126 47 H 8.300480 8.719297 10.425327 8.649492 6.876041 48 H 7.036414 7.468402 8.560269 6.974954 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819230 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310697 6.805442 4.513112 4.996269 22 C 6.654341 7.295806 1.373546 8.005631 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797609 1.470274 9.262298 9.166516 25 C 4.891066 4.357387 7.234408 5.566050 5.089739 26 C 9.125712 9.157980 2.511752 10.491469 10.523051 27 C 8.103115 7.571866 2.480184 9.406864 8.945052 28 C 10.318576 10.149676 3.780782 11.677297 11.528212 29 C 9.422738 8.738923 3.760231 10.709525 10.101960 30 C 10.458639 9.968729 4.274034 11.783286 11.343958 31 C 11.803155 11.185473 5.703488 13.113489 12.551177 32 H 2.739081 3.840408 4.309392 3.964935 4.806068 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892990 4.130118 4.760257 4.172760 5.125794 35 H 4.573131 3.844173 4.086317 5.594151 4.999563 36 H 3.385465 2.992914 5.344235 4.165925 3.840263 37 H 4.555325 4.623510 4.298514 5.515393 5.570463 38 H 4.028243 2.921369 4.919089 5.086811 4.241245 39 H 3.350484 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841984 2.166063 8.924250 3.399966 1.084112 42 H 3.673531 4.796429 7.078575 4.364083 5.360505 43 H 7.572296 8.335508 2.219036 8.912426 9.585645 44 H 5.780116 4.911280 7.940748 6.351338 5.550896 45 H 9.253189 9.552987 2.745352 10.620592 10.891503 46 H 7.335037 6.607429 2.664310 8.594652 7.969988 47 H 11.252828 11.181910 4.657736 12.619992 12.558923 48 H 9.759415 8.818157 4.628111 10.992003 10.148716 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063315 8.846821 0.000000 24 C 7.786014 2.540563 9.801304 0.000000 25 C 2.087619 7.659421 5.630177 7.912487 0.000000 26 C 8.847630 3.033577 11.104911 1.402817 9.047192 27 C 7.918433 3.774905 9.755224 1.402567 7.686472 28 C 9.873894 4.416549 12.207280 2.425100 9.858133 29 C 9.047743 4.958018 10.988544 2.425083 8.621162 30 C 9.970239 5.223011 12.161127 2.803999 9.669419 31 C 11.190916 6.628979 13.430969 4.233473 10.738276 32 H 4.946820 4.215609 4.831419 5.688060 6.037824 33 H 3.207408 3.818870 6.134438 4.615526 3.868703 34 H 2.649753 4.587630 5.116977 6.016638 4.136121 35 H 6.394347 4.860309 5.746449 4.886340 6.514141 36 H 6.149232 5.780915 4.332975 6.391114 6.576131 37 H 7.005729 4.634503 5.942485 5.357873 7.589635 38 H 3.681414 5.662938 5.141187 5.599650 3.149105 39 H 4.699355 7.278293 3.375277 7.419479 4.306503 40 H 5.019334 8.504630 2.161953 9.976474 6.308735 41 H 5.786037 9.433603 2.144037 9.841828 5.563820 42 H 1.081225 6.933367 5.151055 8.175992 3.147224 43 H 7.604787 1.080540 9.817458 2.949981 8.465622 44 H 3.132855 8.480300 6.223481 8.477135 1.081300 45 H 9.022559 2.738777 11.351467 2.164044 9.449649 46 H 7.295118 4.034303 8.845749 2.145321 6.955608 47 H 10.738652 5.079315 13.199939 3.408909 10.783037 48 H 9.356972 5.899336 11.139332 3.408914 8.699831 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721030 2.453248 2.454568 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711250 4.899728 6.804198 6.136587 6.993261 34 H 7.054658 6.459481 8.268211 7.765142 8.588249 35 H 6.218217 4.678502 7.157646 5.863369 7.011508 36 H 7.681722 6.358346 8.739051 7.596722 8.708124 37 H 6.509739 5.556611 7.608108 6.806788 7.743838 38 H 6.931571 5.233675 7.778666 6.306020 7.511937 39 H 8.809207 7.014402 9.693014 8.088993 9.378346 40 H 11.146725 10.229906 12.381617 11.560003 12.577642 41 H 11.223121 9.490945 12.155846 10.570248 11.864583 42 H 9.169160 8.471483 10.276754 9.657533 10.504953 43 H 2.928297 4.320989 4.264207 5.322741 5.305431 44 H 9.610213 8.099977 10.308286 8.911064 9.992325 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308629 3.266093 0.000000 34 H 9.947890 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236407 4.734748 0.000000 36 H 9.986894 2.501909 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848698 4.879249 1.774771 38 H 8.676357 4.034271 2.581471 3.457316 3.469739 39 H 10.526388 4.294650 4.527795 4.586461 3.524160 40 H 13.934618 4.494933 6.149070 4.652552 6.469012 41 H 13.009063 5.783252 6.605272 6.127333 5.557053 42 H 11.772425 4.907616 3.594988 2.551402 6.828958 43 H 6.640985 5.149686 4.662028 5.370419 5.916745 44 H 10.962719 6.969926 4.761706 5.188189 7.111025 45 H 4.582913 6.844983 5.921260 7.079247 6.683504 46 H 4.601502 5.562986 4.406994 5.949199 3.821470 47 H 2.673087 8.957342 7.696110 9.110818 8.177080 48 H 2.675442 8.042479 6.624601 8.287326 6.081255 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679206 2.436524 0.000000 40 H 4.977239 6.168503 6.063166 4.950504 0.000000 41 H 4.501199 6.270267 4.793165 2.503316 4.298257 42 H 6.415368 7.181847 4.510658 5.360609 4.650399 43 H 6.817139 5.595816 6.657953 8.339779 9.342862 44 H 7.260023 8.336291 3.674931 4.696778 7.128558 45 H 7.993376 6.720337 7.462436 9.316093 11.186730 46 H 5.525629 4.944589 4.318925 5.993793 9.470382 47 H 9.725519 8.521633 8.810715 10.751664 13.286371 48 H 7.841971 7.221287 6.389072 8.062064 11.900628 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478928 7.598373 0.000000 44 H 5.837696 4.163680 9.288347 0.000000 45 H 11.662570 9.220980 2.269548 10.095529 0.000000 46 H 8.469991 7.912911 4.787383 7.344816 4.295206 47 H 13.207962 11.094210 4.716705 11.239976 2.456076 48 H 10.513080 10.057263 6.343990 8.869015 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382793818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3551. Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3551. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000196 -0.000001148 -0.000000687 2 9 0.000000078 -0.000000845 -0.000000227 3 9 0.000000147 0.000000187 -0.000000137 4 8 -0.000000115 0.000000409 0.000000153 5 7 0.000000157 -0.000000384 0.000000766 6 7 0.000000079 -0.000000186 -0.000000408 7 7 -0.000000436 -0.000000026 0.000000958 8 7 -0.000000447 -0.000000463 0.000001285 9 7 -0.000000062 0.000001049 0.000000132 10 6 0.000000093 0.000000021 0.000000025 11 6 0.000000098 -0.000000141 -0.000000479 12 6 -0.000000040 -0.000000424 0.000000402 13 6 0.000000187 0.000000047 -0.000000008 14 6 0.000000147 0.000000299 -0.000000844 15 6 -0.000000008 -0.000000132 -0.000000464 16 6 -0.000000080 -0.000000428 -0.000000048 17 6 -0.000000139 0.000000485 -0.000000139 18 6 0.000000180 -0.000000267 -0.000000431 19 6 0.000000033 -0.000000340 -0.000000255 20 6 -0.000000092 0.000000508 0.000000020 21 6 -0.000000092 -0.000000600 0.000001223 22 6 0.000000090 -0.000000602 -0.000000514 23 6 -0.000000078 0.000000102 -0.000000175 24 6 0.000000017 0.000000003 -0.000000336 25 6 0.000000161 0.000000136 0.000001697 26 6 -0.000000049 -0.000000227 -0.000000324 27 6 -0.000000003 0.000000478 -0.000000068 28 6 0.000000077 0.000000050 -0.000000167 29 6 -0.000000145 0.000000749 -0.000000026 30 6 -0.000000060 0.000000558 -0.000000115 31 6 -0.000000044 0.000000833 0.000000059 32 1 0.000000132 -0.000000460 -0.000000673 33 1 -0.000000041 -0.000000448 0.000000406 34 1 0.000000034 -0.000000799 0.000000248 35 1 0.000000052 0.000000613 -0.000000746 36 1 0.000000067 0.000000413 -0.000000910 37 1 0.000000146 0.000000206 -0.000001246 38 1 -0.000000134 0.000000436 0.000000513 39 1 -0.000000040 0.000000812 0.000000109 40 1 0.000000110 -0.000000656 -0.000000329 41 1 -0.000000061 0.000000880 0.000000086 42 1 -0.000000081 -0.000001056 0.000001061 43 1 0.000000163 -0.000001015 -0.000000538 44 1 -0.000000276 0.000000257 0.000001797 45 1 0.000000114 -0.000000575 -0.000000447 46 1 -0.000000019 0.000000657 -0.000000072 47 1 0.000000074 -0.000000107 -0.000000251 48 1 -0.000000090 0.000001140 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001797 RMS 0.000000499 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 0.000000045 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= -2.27D-11 DEPred=-8.72D-12 R= 2.61D+00 Trust test= 2.61D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.68500351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13193 D84 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D85 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13419 0.00000 0.00000 -0.00000 -0.00000 -3.13419 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D89 -3.03675 -0.00000 0.00000 -0.00002 -0.00002 -3.03677 D90 0.10566 -0.00000 0.00000 -0.00002 -0.00002 0.10564 D91 0.11072 -0.00000 0.00000 -0.00002 -0.00002 0.11070 D92 -3.03005 -0.00000 0.00000 -0.00002 -0.00002 -3.03007 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D95 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D98 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00265 D99 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D100 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00000 -0.00000 0.01445 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12796 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-6.234711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735717 2.573462 2 9 0 -3.567716 -1.080801 1.756222 3 9 0 -7.015165 -1.102652 -1.407336 4 8 0 -0.869541 0.254837 -1.276628 5 7 0 -2.101413 2.039942 0.701058 6 7 0 1.542117 -1.029970 0.243577 7 7 0 -1.792106 2.733225 -0.416288 8 7 0 -3.458187 3.759792 0.705539 9 7 0 8.625535 0.996972 -1.659496 10 6 0 -1.554068 -0.222828 -0.148140 11 6 0 -0.890935 -1.577609 0.259577 12 6 0 -1.412764 0.801642 1.002533 13 6 0 -3.035295 -0.462273 -0.472182 14 6 0 -0.803686 -2.531195 -0.935094 15 6 0 0.471256 -1.400490 0.875064 16 6 0 -3.968251 -0.876543 0.479095 17 6 0 -3.517113 -0.278011 -1.770391 18 6 0 2.642941 -0.980769 1.068928 19 6 0 -5.306172 -1.098200 0.197457 20 6 0 -4.851310 -0.488159 -2.104649 21 6 0 -3.097135 2.664159 1.352002 22 6 0 2.394493 -1.330955 2.373639 23 6 0 -5.726274 -0.895028 -1.109087 24 6 0 3.935803 -0.567074 0.504064 25 6 0 -2.635848 3.752550 -0.368686 26 6 0 5.120705 -0.612702 1.253610 27 6 0 3.993196 -0.111779 -0.821305 28 6 0 6.326433 -0.211320 0.702659 29 6 0 5.194619 0.291280 -1.382636 30 6 0 6.371500 0.245302 -0.622807 31 6 0 7.614125 0.659711 -1.195125 32 1 0 -1.539168 -2.019391 1.023187 33 1 0 -0.350884 1.020549 1.141933 34 1 0 -1.825746 0.413259 1.933567 35 1 0 -0.142110 -2.116927 -1.697049 36 1 0 -1.792074 -2.691356 -1.373487 37 1 0 -0.407294 -3.498348 -0.614844 38 1 0 -1.043316 1.214372 -1.337374 39 1 0 -2.808357 0.031744 -2.530125 40 1 0 -5.993345 -1.417632 0.971681 41 1 0 -5.213278 -0.341962 -3.116037 42 1 0 -3.514936 2.294116 2.278047 43 1 0 3.077214 -1.367809 3.210360 44 1 0 -2.648509 4.514071 -1.136238 45 1 0 5.108007 -0.972534 2.277374 46 1 0 3.076941 -0.079003 -1.400284 47 1 0 7.237932 -0.251462 1.289556 48 1 0 5.229511 0.643791 -2.408121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434424 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623871 4.273436 6.295121 0.000000 5 N 5.083533 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329265 8.715380 3.126954 4.786330 7 N 5.943737 4.734911 6.555644 2.780956 1.350842 8 N 7.164157 4.954520 6.384332 4.786939 2.190603 9 N 9.356668 12.831977 15.783013 9.531727 11.033015 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106754 6.364776 2.391283 3.840160 12 C 3.680468 2.958962 6.389107 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121490 6.391104 2.807660 5.025572 15 C 1.752094 4.146316 7.832277 3.027808 4.299474 16 C 5.225331 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672216 18 C 2.539673 6.249371 9.971246 4.400668 5.636392 19 C 6.528653 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965247 3.795993 6.095389 4.204367 1.343442 22 C 1.713746 5.999310 10.143449 5.147145 5.862904 23 C 7.489792 3.592197 1.339141 4.993808 5.003027 24 C 3.981608 7.624606 11.129420 5.190157 6.579006 25 C 7.083940 5.361427 6.620438 4.022213 2.088780 26 C 4.709848 8.715527 12.433826 6.560318 7.713678 27 C 4.973598 8.046741 11.068390 4.897748 6.640162 28 C 6.084225 9.988001 13.536793 7.477761 8.723346 29 C 6.292201 9.408164 12.289121 6.065196 7.786636 30 C 6.770533 10.305646 13.477212 7.270505 8.761484 31 C 8.196128 11.695016 14.736589 8.493712 9.994610 32 H 2.772039 2.352296 6.060890 3.302977 4.110726 33 H 3.292274 3.891148 7.444420 2.589354 2.073134 34 H 3.408388 2.301766 6.355288 3.353323 2.059409 35 H 4.377548 4.973270 6.953529 2.516182 5.183565 36 H 4.786382 3.942318 5.459469 3.088770 5.175385 37 H 3.819862 4.631928 7.073285 3.839014 5.939216 38 H 5.213673 4.605513 6.405972 0.977034 2.440562 39 H 6.462997 4.493012 4.499415 2.319490 3.869518 40 H 6.929780 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470592 42 H 5.868737 3.415429 6.113238 4.877754 2.132966 43 H 2.449010 6.808229 11.101780 6.192165 6.687865 44 H 8.019494 6.365050 7.119604 4.617956 3.129902 45 H 4.442810 8.692037 12.671437 7.061760 7.970918 46 H 4.898034 7.424190 10.143890 3.962506 5.976698 47 H 6.786612 10.847470 14.530950 8.518964 9.634325 48 H 7.114955 9.884694 12.409018 6.215304 8.084472 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609533 10.634255 12.619149 0.000000 10 C 3.223550 2.977720 4.496188 10.363225 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558390 2.426513 3.608685 10.387108 1.547112 13 C 4.667686 3.429263 4.403600 11.811607 1.535048 14 C 3.024191 5.381472 7.022433 10.093708 2.551651 15 C 1.297229 4.886512 6.488280 8.869277 2.556516 16 C 5.517532 4.309030 4.669801 12.910735 2.578575 17 C 5.497028 3.725156 4.736830 12.209905 2.547212 18 C 1.376750 5.972375 7.734903 6.866381 4.435156 19 C 6.848783 5.234993 5.222382 14.210224 3.868332 20 C 6.832542 4.752536 5.280439 13.565733 3.843193 21 C 6.033063 2.198800 1.322379 12.217595 3.600858 22 C 2.313936 6.467524 7.934237 7.778901 4.814400 23 C 7.394418 5.396467 5.486750 14.486443 4.333887 24 C 2.451910 6.674426 8.569332 5.396371 5.539184 25 C 6.379871 1.324081 1.352869 11.665254 4.125836 26 C 3.741735 7.859437 9.644505 4.833329 6.831508 27 C 2.825746 6.459706 8.534836 4.836368 5.589062 28 C 4.875513 8.708218 10.559759 3.510786 7.926303 29 C 4.210825 7.463998 9.553121 3.513664 6.879903 30 C 5.069505 8.536795 10.523254 2.592375 7.953557 31 C 6.464841 9.663500 11.654146 1.162900 9.269887 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931744 2.727349 4.165240 9.403439 2.158223 34 H 4.035031 3.302301 3.920739 11.067073 2.193609 35 H 2.790004 5.280796 7.162725 9.304266 2.824952 36 H 4.061025 5.508385 6.979656 11.054960 2.766180 37 H 3.260365 6.386676 7.983230 10.143530 3.501704 38 H 3.771066 1.927693 4.060082 9.676657 1.934087 39 H 5.267569 3.577579 4.978970 11.507543 2.704053 40 H 7.580475 6.066834 5.770924 15.048756 4.731674 41 H 7.575996 5.333838 5.874451 13.979521 4.713006 42 H 6.384544 3.228064 2.150396 12.828790 4.008291 43 H 3.357448 7.326754 8.676283 7.751875 5.834318 44 H 7.085311 2.103133 2.148642 11.821500 4.961084 45 H 4.105509 8.282513 9.911875 5.634794 7.129405 46 H 2.441782 5.708283 7.866304 5.657898 4.799457 47 H 5.843155 9.662290 11.438452 3.490120 8.908818 48 H 4.840440 7.591854 9.740659 3.495447 7.202464 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840869 4.487821 17 C 3.564623 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430592 5.906456 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858860 5.824878 20 C 4.739307 4.810588 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574179 6.191600 4.755696 2.439139 23 C 5.071456 5.093524 2.798980 5.190297 6.527000 24 C 4.937444 5.543377 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234974 6.569862 6.144496 26 C 6.169195 6.689517 8.337945 6.600717 4.730886 27 C 5.212648 5.777987 7.045880 5.373695 4.116127 28 C 7.358904 7.810966 9.438494 7.674806 5.977201 29 C 6.574464 7.043225 8.314341 6.644270 5.501768 30 C 7.539533 7.971575 9.434572 7.699984 6.305959 31 C 8.913910 9.291640 10.732737 9.006055 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831465 4.235993 3.112288 35 H 2.163328 4.173769 3.550873 1.090814 2.739574 36 H 2.172414 4.241507 2.706799 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743661 3.774722 3.745172 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639891 6.465346 41 H 5.621765 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923200 6.399904 5.613217 43 H 4.949479 5.453524 7.193322 5.796520 3.499384 44 H 6.491990 4.459096 5.035333 7.285575 6.982858 45 H 6.358060 6.877018 8.610099 6.906338 4.863032 46 H 4.554667 5.167835 6.194166 4.613991 3.703124 47 H 8.300481 8.719286 10.425323 8.649501 6.876043 48 H 7.036411 7.468420 8.560272 6.974942 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749317 4.310695 6.805446 4.513110 4.996266 22 C 6.654344 7.295805 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797606 1.470274 9.262300 9.166513 25 C 4.891067 4.357388 7.234408 5.566051 5.089740 26 C 9.125712 9.157975 2.511752 10.491469 10.523046 27 C 8.103119 7.571865 2.480184 9.406867 8.945050 28 C 10.318576 10.149671 3.780782 11.677297 11.528206 29 C 9.422741 8.738920 3.760231 10.709527 10.101956 30 C 10.458641 9.968725 4.274034 11.783286 11.343953 31 C 11.803157 11.185468 5.703488 13.113489 12.551171 32 H 2.739083 3.840410 4.309393 3.964938 4.806070 33 H 4.138074 4.493651 3.601887 5.471381 5.750681 34 H 2.892992 4.130119 4.760261 4.172763 5.125796 35 H 4.573129 3.844169 4.086317 5.594148 4.999559 36 H 3.385462 2.992913 5.344236 4.165921 3.840261 37 H 4.555324 4.623509 4.298514 5.515392 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841985 2.166063 8.924247 3.399966 1.084112 42 H 3.673527 4.796425 7.078580 4.364079 5.360501 43 H 7.572299 8.335507 2.219037 8.912431 9.585645 44 H 5.780117 4.911281 7.940747 6.351339 5.550898 45 H 9.253188 9.552982 2.745353 10.620592 10.891499 46 H 7.335043 6.607430 2.664309 8.594656 7.969987 47 H 11.252826 11.181904 4.657736 12.619991 12.558918 48 H 9.759419 8.818155 4.628111 10.992005 10.148712 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063313 8.846823 0.000000 24 C 7.786018 2.540563 9.801303 0.000000 25 C 2.087619 7.659420 5.630178 7.912487 0.000000 26 C 8.847621 3.033576 11.104909 1.402817 9.047176 27 C 7.918452 3.774905 9.755224 1.402566 7.686490 28 C 9.873887 4.416549 12.207277 2.425100 9.858120 29 C 9.047761 4.958019 10.988543 2.425083 8.621178 30 C 9.970244 5.223012 12.161125 2.803999 9.669420 31 C 11.190922 6.628980 13.430966 4.233473 10.738277 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207409 3.818870 6.134439 4.615529 3.868703 34 H 2.649754 4.587632 5.116979 6.016642 4.136121 35 H 6.394347 4.860309 5.746445 4.886340 6.514142 36 H 6.149229 5.780916 4.332971 6.391114 6.576132 37 H 7.005728 4.634505 5.942483 5.357874 7.589636 38 H 3.681413 5.662936 5.141185 5.599649 3.149105 39 H 4.699352 7.278290 3.375277 7.419474 4.306504 40 H 5.019331 8.504636 2.161953 9.976477 6.308736 41 H 5.786035 9.433601 2.144037 9.841824 5.563821 42 H 1.081225 6.933371 5.151051 8.175998 3.147224 43 H 7.604790 1.080540 9.817461 2.949981 8.465621 44 H 3.132855 8.480297 6.223482 8.477134 1.081300 45 H 9.022538 2.738776 11.351466 2.164044 9.449622 46 H 7.295151 4.034304 8.845749 2.145320 6.955642 47 H 10.738638 5.079315 13.199935 3.408909 10.783015 48 H 9.357000 5.899337 11.139330 3.408914 8.699860 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810711 6.135812 8.077100 7.514724 8.391472 33 H 5.711241 4.899745 6.804191 6.136602 6.993265 34 H 7.054653 6.459495 8.268207 7.765154 8.588254 35 H 6.218223 4.678493 7.157652 5.863360 7.011507 36 H 7.681729 6.358338 8.739056 7.596715 8.708123 37 H 6.509750 5.556599 7.608117 6.806777 7.743838 38 H 6.931562 5.233684 7.778658 6.306027 7.511936 39 H 8.809200 7.014399 9.693006 8.088988 9.378339 40 H 11.146726 10.229910 12.381619 11.560006 12.577644 41 H 11.223116 9.490940 12.155839 10.570242 11.864576 42 H 9.169153 8.471503 10.276750 9.657552 10.504961 43 H 2.928296 4.320991 4.264207 5.322743 5.305433 44 H 9.610196 8.099995 10.308270 8.911080 9.992325 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308634 3.266092 0.000000 34 H 9.947895 2.613179 1.780647 0.000000 35 H 8.253534 3.059570 4.236409 4.734749 0.000000 36 H 9.986893 2.501908 4.709841 4.536119 1.776806 37 H 9.053692 2.480242 4.848699 4.879250 1.774771 38 H 8.676356 4.034271 2.581471 3.457317 3.469740 39 H 10.526381 4.294651 4.527794 4.586461 3.524157 40 H 13.934620 4.494937 6.149071 4.652555 6.469010 41 H 13.009055 5.783254 6.605272 6.127335 5.557048 42 H 11.772434 4.907614 3.594990 2.551402 6.828956 43 H 6.640986 5.149686 4.662027 5.370421 5.916746 44 H 10.962719 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844987 5.921241 7.079235 6.683517 46 H 4.601503 5.562983 4.407024 5.949221 3.821451 47 H 2.673087 8.957344 7.696098 9.110810 8.177089 48 H 2.675442 8.042477 6.624624 8.287343 6.081242 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128246 4.679205 2.436521 0.000000 40 H 4.977235 6.168502 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793162 2.503316 4.298256 42 H 6.415364 7.181845 4.510657 5.360606 4.650395 43 H 6.817139 5.595817 6.657951 8.339776 9.342869 44 H 7.260025 8.336292 3.674931 4.696779 7.128559 45 H 7.993388 6.720358 7.462422 9.316086 11.186732 46 H 5.525614 4.944565 4.318945 5.993792 9.470387 47 H 9.725527 8.521648 8.810703 10.751655 13.286372 48 H 7.841959 7.221269 6.389086 8.062060 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478927 7.598378 0.000000 44 H 5.837697 4.163681 9.288344 0.000000 45 H 11.662565 9.220963 2.269544 10.095500 0.000000 46 H 8.469987 7.912942 4.787385 7.344851 4.295206 47 H 13.207955 11.094199 4.716704 11.239951 2.456075 48 H 10.513073 10.057291 6.343993 8.869045 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380461156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3515 3300. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000113 -0.000000687 -0.000000556 2 9 0.000000117 -0.000000814 -0.000000315 3 9 -0.000000088 0.000000144 -0.000000193 4 8 0.000000008 0.000000422 0.000000155 5 7 -0.000000249 -0.000000395 0.000000883 6 7 0.000000059 0.000000156 -0.000000364 7 7 0.000000088 0.000000177 0.000001259 8 7 0.000000088 -0.000000354 0.000001724 9 7 -0.000000150 0.000001026 0.000000180 10 6 -0.000000056 -0.000000056 -0.000000012 11 6 0.000000062 -0.000000149 -0.000000560 12 6 -0.000000016 -0.000000484 0.000000350 13 6 -0.000000119 -0.000000007 -0.000000053 14 6 0.000000056 0.000000298 -0.000000895 15 6 0.000000162 -0.000000481 -0.000000517 16 6 0.000000162 -0.000000352 -0.000000210 17 6 0.000000014 0.000000464 0.000000133 18 6 0.000000021 -0.000000256 -0.000000382 19 6 0.000000065 -0.000000346 -0.000000199 20 6 -0.000000002 0.000000545 -0.000000029 21 6 -0.000000129 -0.000000719 0.000001006 22 6 0.000000163 -0.000000908 -0.000000559 23 6 0.000000061 0.000000126 -0.000000087 24 6 0.000000039 0.000000012 -0.000000249 25 6 -0.000000551 -0.000000160 0.000001275 26 6 0.000000074 -0.000000207 -0.000000353 27 6 -0.000000061 0.000000491 -0.000000102 28 6 -0.000000017 0.000000013 -0.000000142 29 6 -0.000000116 0.000000779 -0.000000056 30 6 -0.000000079 0.000000517 0.000000015 31 6 0.000000115 0.000000876 -0.000000033 32 1 0.000000116 -0.000000452 -0.000000654 33 1 0.000000003 -0.000000439 0.000000436 34 1 0.000000027 -0.000000816 0.000000233 35 1 0.000000055 0.000000615 -0.000000738 36 1 0.000000108 0.000000410 -0.000000901 37 1 0.000000159 0.000000200 -0.000001239 38 1 -0.000000084 0.000000442 0.000000513 39 1 -0.000000105 0.000000767 0.000000141 40 1 0.000000086 -0.000000668 -0.000000301 41 1 -0.000000087 0.000000884 0.000000038 42 1 -0.000000035 -0.000000994 0.000000931 43 1 0.000000146 -0.000001050 -0.000000574 44 1 -0.000000256 0.000000302 0.000001764 45 1 0.000000121 -0.000000601 -0.000000492 46 1 -0.000000051 0.000000686 -0.000000094 47 1 0.000000061 -0.000000128 -0.000000274 48 1 -0.000000100 0.000001173 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001764 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000043 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= -2.27D-11 DEPred=-6.23D-12 R= 3.65D+00 Trust test= 3.65D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-4.04123461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 -0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 -0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 -0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 -0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00001 -0.00001 0.00645 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13223 D5 -2.78680 0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D10 -0.99325 0.00000 0.00000 0.00000 0.00000 -0.99324 D11 1.09056 -0.00000 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0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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=-9.119734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735710 2.573464 2 9 0 -3.567711 -1.080795 1.756225 3 9 0 -7.015168 -1.102657 -1.407323 4 8 0 -0.869542 0.254830 -1.276635 5 7 0 -2.101411 2.039943 0.701047 6 7 0 1.542115 -1.029967 0.243579 7 7 0 -1.792105 2.733221 -0.416303 8 7 0 -3.458179 3.759797 0.705527 9 7 0 8.625534 0.996982 -1.659487 10 6 0 -1.554068 -0.222830 -0.148144 11 6 0 -0.890935 -1.577609 0.259577 12 6 0 -1.412762 0.801644 1.002525 13 6 0 -3.035296 -0.462275 -0.472183 14 6 0 -0.803686 -2.531199 -0.935091 15 6 0 0.471256 -1.400488 0.875066 16 6 0 -3.968249 -0.876542 0.479099 17 6 0 -3.517117 -0.278019 -1.770391 18 6 0 2.642940 -0.980768 1.068930 19 6 0 -5.306171 -1.098199 0.197465 20 6 0 -4.851315 -0.488167 -2.104644 21 6 0 -3.097128 2.664165 1.351992 22 6 0 2.394492 -1.330954 2.373641 23 6 0 -5.726276 -0.895031 -1.109079 24 6 0 3.935802 -0.567073 0.504067 25 6 0 -2.635847 3.752547 -0.368704 26 6 0 5.120710 -0.612737 1.253601 27 6 0 3.993189 -0.111741 -0.821291 28 6 0 6.326437 -0.211352 0.702652 29 6 0 5.194613 0.291319 -1.382619 30 6 0 6.371499 0.245308 -0.622801 31 6 0 7.614124 0.659718 -1.195118 32 1 0 -1.539169 -2.019389 1.023188 33 1 0 -0.350881 1.020551 1.141923 34 1 0 -1.825743 0.413264 1.933561 35 1 0 -0.142108 -2.116934 -1.697046 36 1 0 -1.792073 -2.691362 -1.373484 37 1 0 -0.407294 -3.498352 -0.614837 38 1 0 -1.043316 1.214365 -1.337384 39 1 0 -2.808363 0.031733 -2.530128 40 1 0 -5.993342 -1.417628 0.971693 41 1 0 -5.213286 -0.341974 -3.116032 42 1 0 -3.514926 2.294128 2.278040 43 1 0 3.077212 -1.367806 3.210362 44 1 0 -2.648509 4.514065 -1.136259 45 1 0 5.108016 -0.972601 2.277354 46 1 0 3.076930 -0.078940 -1.400261 47 1 0 7.237941 -0.251523 1.289540 48 1 0 5.229501 0.643860 -2.408095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434416 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623873 4.273435 6.295123 0.000000 5 N 5.083532 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329260 8.715381 3.126954 4.786325 7 N 5.943737 4.734910 6.555644 2.780956 1.350842 8 N 7.164154 4.954523 6.384337 4.786941 2.190602 9 N 9.356668 12.831971 15.783017 9.531728 11.033007 10 C 3.868397 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680467 2.958960 6.389106 2.405964 1.448624 13 C 5.015974 2.373148 4.138111 2.419065 2.917140 14 C 3.915307 4.121491 6.391107 2.807658 5.025572 15 C 1.752094 4.146311 7.832276 3.027809 4.299472 16 C 5.225326 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249365 9.971245 4.400671 5.636390 19 C 6.528647 2.335011 2.344363 4.866963 4.513537 20 C 7.397160 4.111588 2.355019 4.134266 4.671746 21 C 5.965244 3.795995 6.095393 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147148 5.862905 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624599 11.129421 5.190159 6.579002 25 C 7.083939 5.361426 6.620437 4.022213 2.088780 26 C 4.709848 8.715524 12.433828 6.560327 7.713693 27 C 4.973597 8.046730 11.068391 4.897741 6.640136 28 C 6.084224 9.987999 13.536796 7.477768 8.723357 29 C 6.292200 9.408154 12.289123 6.065191 7.786611 30 C 6.770532 10.305639 13.477215 7.270506 8.761477 31 C 8.196128 11.695009 14.736593 8.493713 9.994602 32 H 2.772038 2.352293 6.060887 3.302977 4.110726 33 H 3.292273 3.891146 7.444420 2.589355 2.073134 34 H 3.408385 2.301763 6.355286 3.353323 2.059409 35 H 4.377548 4.973270 6.953535 2.516181 5.183564 36 H 4.786382 3.942321 5.459474 3.088768 5.175385 37 H 3.819863 4.631927 7.073287 3.839013 5.939216 38 H 5.213674 4.605513 6.405974 0.977035 2.440562 39 H 6.462998 4.493011 4.499416 2.319492 3.869519 40 H 6.929772 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754752 5.470592 42 H 5.868732 3.415434 6.113244 4.877756 2.132966 43 H 2.449011 6.808222 11.101777 6.192169 6.687866 44 H 8.019494 6.365050 7.119604 4.617956 3.129902 45 H 4.442810 8.692038 12.671439 7.061772 7.970947 46 H 4.898033 7.424175 10.143889 3.962490 5.976652 47 H 6.786612 10.847470 14.530954 8.518974 9.634346 48 H 7.114954 9.884681 12.409020 6.215293 8.084434 6 7 8 9 10 6 N 0.000000 7 N 5.070903 0.000000 8 N 6.939610 2.255696 0.000000 9 N 7.609534 10.634249 12.619135 0.000000 10 C 3.223549 2.977719 4.496189 10.363223 0.000000 11 C 2.493973 4.455578 5.939488 10.043631 1.562500 12 C 3.558384 2.426513 3.608685 10.387101 1.547111 13 C 4.667685 3.429263 4.403603 11.811608 1.535048 14 C 3.024193 5.381471 7.022435 10.093711 2.551651 15 C 1.297229 4.886511 6.488277 8.869277 2.556515 16 C 5.517529 4.309030 4.669805 12.910733 2.578574 17 C 5.497029 3.725156 4.736834 12.209910 2.547213 18 C 1.376749 5.972374 7.734900 6.866381 4.435156 19 C 6.848781 5.234993 5.222387 14.210224 3.868332 20 C 6.832543 4.752536 5.280444 13.565740 3.843193 21 C 6.033057 2.198800 1.322379 12.217582 3.600859 22 C 2.313937 6.467527 7.934237 7.778901 4.814401 23 C 7.394418 5.396467 5.486755 14.486447 4.333887 24 C 2.451910 6.674425 8.569326 5.396371 5.539183 25 C 6.379867 1.324081 1.352869 11.665246 4.125836 26 C 3.741733 7.859455 9.644521 4.833329 6.831513 27 C 2.825747 6.459680 8.534804 4.836369 5.589054 28 C 4.875512 8.708232 10.559771 3.510786 7.926307 29 C 4.210826 7.463972 9.553089 3.513664 6.879896 30 C 5.069505 8.536790 10.523244 2.592375 7.953556 31 C 6.464841 9.663494 11.654134 1.162900 9.269886 32 H 3.328823 4.972265 6.097746 10.936930 2.144730 33 H 2.931737 2.727349 4.165239 9.403430 2.158223 34 H 4.035025 3.302301 3.920739 11.067065 2.193609 35 H 2.790005 5.280795 7.162726 9.304270 2.824952 36 H 4.061026 5.508384 6.979659 11.054963 2.766180 37 H 3.260367 6.386675 7.983231 10.143535 3.501704 38 H 3.771064 1.927693 4.060083 9.676656 1.934087 39 H 5.267572 3.577579 4.978974 11.507551 2.704053 40 H 7.580472 6.066834 5.770929 15.048754 4.731673 41 H 7.575999 5.333838 5.874456 13.979530 4.713006 42 H 6.384537 3.228064 2.150396 12.828776 4.008293 43 H 3.357448 7.326757 8.676281 7.751873 5.834320 44 H 7.085307 2.103133 2.148642 11.821493 4.961084 45 H 4.105506 8.282547 9.911909 5.634794 7.129415 46 H 2.441786 5.708233 7.866251 5.657899 4.799442 47 H 5.843153 9.662315 11.438477 3.490120 8.908826 48 H 4.840442 7.591812 9.740610 3.495447 7.202453 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840870 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430589 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858862 5.824876 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620230 6.122290 5.429754 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190300 6.526999 24 C 4.937444 5.543373 7.039904 5.328387 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169193 6.689527 8.337949 6.600707 4.730885 27 C 5.212650 5.777966 7.045875 5.373708 4.116128 28 C 7.358902 7.810973 9.438498 7.674800 5.977200 29 C 6.574466 7.043206 8.314337 6.644282 5.501769 30 C 7.539533 7.971569 9.434572 7.699986 6.305959 31 C 8.913910 9.291633 10.732737 9.006058 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112284 35 H 2.163327 4.173768 3.550876 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774721 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939889 40 H 5.154344 5.089973 3.427464 5.639893 6.465342 41 H 5.621765 5.719646 3.427543 5.384587 7.025903 42 H 5.094102 2.876377 3.923204 6.399907 5.613214 43 H 4.949479 5.453524 7.193321 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982858 45 H 6.358056 6.877040 8.610105 6.906320 4.863029 46 H 4.554671 5.167799 6.194157 4.614015 3.703126 47 H 8.300479 8.719301 10.425329 8.649490 6.876041 48 H 7.036415 7.468392 8.560266 6.974961 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819230 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749320 4.310698 6.805442 4.513113 4.996270 22 C 6.654341 7.295806 1.373546 8.005631 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797609 1.470274 9.262298 9.166516 25 C 4.891067 4.357387 7.234408 5.566050 5.089739 26 C 9.125712 9.157981 2.511752 10.491470 10.523051 27 C 8.103113 7.571865 2.480184 9.406862 8.945051 28 C 10.318577 10.149677 3.780782 11.677298 11.528212 29 C 9.422735 8.738922 3.760231 10.709523 10.101959 30 C 10.458638 9.968729 4.274034 11.783285 11.343958 31 C 11.803155 11.185473 5.703488 13.113488 12.551177 32 H 2.739080 3.840408 4.309392 3.964935 4.806068 33 H 4.138073 4.493651 3.601884 5.471380 5.750681 34 H 2.892990 4.130118 4.760256 4.172760 5.125794 35 H 4.573131 3.844173 4.086317 5.594152 4.999564 36 H 3.385466 2.992914 5.344235 4.165925 3.840263 37 H 4.555325 4.623510 4.298514 5.515393 5.570463 38 H 4.028243 2.921369 4.919089 5.086811 4.241245 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841984 2.166063 8.924250 3.399966 1.084112 42 H 3.673532 4.796430 7.078574 4.364085 5.360506 43 H 7.572296 8.335509 2.219036 8.912426 9.585645 44 H 5.780116 4.911280 7.940748 6.351338 5.550897 45 H 9.253191 9.552989 2.745352 10.620593 10.891504 46 H 7.335033 6.607426 2.664310 8.594649 7.969987 47 H 11.252829 11.181912 4.657736 12.619993 12.558925 48 H 9.759411 8.818154 4.628111 10.992001 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063316 8.846821 0.000000 24 C 7.786012 2.540563 9.801304 0.000000 25 C 2.087619 7.659422 5.630177 7.912485 0.000000 26 C 8.847634 3.033577 11.104912 1.402816 9.047196 27 C 7.918422 3.774904 9.755223 1.402566 7.686461 28 C 9.873896 4.416549 12.207280 2.425100 9.858136 29 C 9.047732 4.958018 10.988543 2.425083 8.621150 30 C 9.970234 5.223011 12.161127 2.803999 9.669414 31 C 11.190911 6.628979 13.430969 4.233473 10.738271 32 H 4.946820 4.215609 4.831419 5.688060 6.037824 33 H 3.207408 3.818871 6.134438 4.615524 3.868703 34 H 2.649754 4.587630 5.116977 6.016637 4.136121 35 H 6.394348 4.860308 5.746450 4.886340 6.514141 36 H 6.149232 5.780915 4.332975 6.391115 6.576131 37 H 7.005729 4.634503 5.942485 5.357875 7.589635 38 H 3.681414 5.662939 5.141187 5.599650 3.149105 39 H 4.699355 7.278294 3.375277 7.419479 4.306503 40 H 5.019335 8.504630 2.161953 9.976473 6.308736 41 H 5.786038 9.433603 2.144037 9.841828 5.563821 42 H 1.081225 6.933367 5.151056 8.175989 3.147224 43 H 7.604788 1.080540 9.817458 2.949980 8.465623 44 H 3.132855 8.480301 6.223481 8.477133 1.081300 45 H 9.022569 2.738777 11.351468 2.164044 9.449659 46 H 7.295102 4.034303 8.845747 2.145321 6.955589 47 H 10.738658 5.079315 13.199940 3.408909 10.783044 48 H 9.356956 5.899335 11.139330 3.408914 8.699813 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711253 4.899719 6.804199 6.136579 6.993257 34 H 7.054661 6.459475 8.268212 7.765135 8.588246 35 H 6.218214 4.678507 7.157645 5.863373 7.011510 36 H 7.681720 6.358350 8.739050 7.596726 8.708126 37 H 6.509736 5.556618 7.608106 6.806795 7.743841 38 H 6.931574 5.233669 7.778668 6.306014 7.511936 39 H 8.809208 7.014401 9.693015 8.088992 9.378346 40 H 11.146725 10.229904 12.381617 11.560001 12.577641 41 H 11.223122 9.490944 12.155847 10.570247 11.864583 42 H 9.169163 8.471473 10.276756 9.657522 10.504948 43 H 2.928298 4.320988 4.264207 5.322740 5.305431 44 H 9.610218 8.099966 10.308289 8.911051 9.992321 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308626 3.266093 0.000000 34 H 9.947887 2.613179 1.780647 0.000000 35 H 8.253537 3.059570 4.236407 4.734748 0.000000 36 H 9.986896 2.501909 4.709841 4.536120 1.776806 37 H 9.053696 2.480242 4.848697 4.879249 1.774771 38 H 8.676355 4.034271 2.581471 3.457316 3.469739 39 H 10.526388 4.294649 4.527796 4.586461 3.524161 40 H 13.934617 4.494933 6.149070 4.652552 6.469013 41 H 13.009063 5.783251 6.605273 6.127333 5.557053 42 H 11.772420 4.907617 3.594988 2.551402 6.828959 43 H 6.640984 5.149686 4.662029 5.370419 5.916745 44 H 10.962713 6.969926 4.761706 5.188189 7.111025 45 H 4.582914 6.844981 5.921268 7.079254 6.683499 46 H 4.601503 5.562987 4.406980 5.949188 3.821480 47 H 2.673087 8.957341 7.696115 9.110822 8.177077 48 H 2.675443 8.042480 6.624589 8.287316 6.081263 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810021 0.000000 39 H 3.128245 4.679206 2.436524 0.000000 40 H 4.977240 6.168503 6.063166 4.950504 0.000000 41 H 4.501199 6.270267 4.793165 2.503316 4.298257 42 H 6.415369 7.181848 4.510658 5.360610 4.650400 43 H 6.817138 5.595816 6.657954 8.339780 9.342862 44 H 7.260023 8.336291 3.674931 4.696778 7.128559 45 H 7.993371 6.720330 7.462442 9.316095 11.186731 46 H 5.525636 4.944601 4.318914 5.993790 9.470379 47 H 9.725516 8.521629 8.810719 10.751666 13.286372 48 H 7.841978 7.221297 6.389063 8.062062 11.900626 41 42 43 44 45 41 H 0.000000 42 H 6.239348 0.000000 43 H 10.478928 7.598373 0.000000 44 H 5.837696 4.163681 9.288348 0.000000 45 H 11.662571 9.220990 2.269550 10.095540 0.000000 46 H 8.469990 7.912896 4.787382 7.344797 4.295206 47 H 13.207963 11.094216 4.716705 11.239983 2.456076 48 H 10.513079 10.057248 6.343989 8.868996 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383011423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2346 2260. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3090 380. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000209 -0.000001160 -0.000000665 2 9 0.000000085 -0.000000854 -0.000000170 3 9 0.000000111 0.000000180 -0.000000145 4 8 -0.000000108 0.000000426 0.000000171 5 7 0.000000103 -0.000000344 0.000000821 6 7 0.000000015 -0.000000196 -0.000000394 7 7 -0.000000420 -0.000000058 0.000000967 8 7 -0.000000429 -0.000000527 0.000001331 9 7 -0.000000084 0.000001043 0.000000145 10 6 0.000000039 0.000000005 -0.000000015 11 6 0.000000104 -0.000000143 -0.000000482 12 6 -0.000000016 -0.000000407 0.000000399 13 6 0.000000117 0.000000037 -0.000000038 14 6 0.000000133 0.000000312 -0.000000850 15 6 0.000000057 -0.000000102 -0.000000518 16 6 -0.000000052 -0.000000385 -0.000000211 17 6 -0.000000095 0.000000471 -0.000000040 18 6 0.000000111 -0.000000292 -0.000000424 19 6 0.000000041 -0.000000341 -0.000000247 20 6 -0.000000058 0.000000514 0.000000027 21 6 -0.000000079 -0.000000595 0.000001183 22 6 0.000000095 -0.000000596 -0.000000493 23 6 -0.000000045 0.000000105 -0.000000147 24 6 0.000000049 -0.000000001 -0.000000309 25 6 0.000000143 0.000000169 0.000001685 26 6 0.000000054 -0.000000206 -0.000000340 27 6 0.000000017 0.000000506 -0.000000134 28 6 0.000000060 0.000000081 -0.000000284 29 6 -0.000000025 0.000000757 0.000000024 30 6 -0.000000037 0.000000551 -0.000000086 31 6 -0.000000177 0.000000788 0.000000114 32 1 0.000000138 -0.000000468 -0.000000669 33 1 -0.000000046 -0.000000450 0.000000407 34 1 0.000000037 -0.000000795 0.000000251 35 1 0.000000049 0.000000610 -0.000000741 36 1 0.000000078 0.000000413 -0.000000906 37 1 0.000000150 0.000000200 -0.000001245 38 1 -0.000000130 0.000000416 0.000000512 39 1 -0.000000058 0.000000806 0.000000119 40 1 0.000000102 -0.000000658 -0.000000324 41 1 -0.000000069 0.000000880 0.000000077 42 1 -0.000000063 -0.000001045 0.000001029 43 1 0.000000164 -0.000001016 -0.000000533 44 1 -0.000000274 0.000000268 0.000001787 45 1 0.000000105 -0.000000573 -0.000000445 46 1 -0.000000031 0.000000651 -0.000000074 47 1 0.000000032 -0.000000106 -0.000000264 48 1 -0.000000103 0.000001128 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000497 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 0.000000041 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= 1.55D-11 DEPred=-9.12D-12 R=-1.70D+00 Trust test=-1.70D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.67667374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.082534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735717 2.573463 2 9 0 -3.567716 -1.080799 1.756222 3 9 0 -7.015165 -1.102653 -1.407336 4 8 0 -0.869541 0.254835 -1.276628 5 7 0 -2.101413 2.039942 0.701056 6 7 0 1.542116 -1.029970 0.243578 7 7 0 -1.792106 2.733224 -0.416291 8 7 0 -3.458187 3.759792 0.705536 9 7 0 8.625534 0.996975 -1.659496 10 6 0 -1.554068 -0.222829 -0.148140 11 6 0 -0.890935 -1.577609 0.259578 12 6 0 -1.412764 0.801642 1.002532 13 6 0 -3.035295 -0.462273 -0.472182 14 6 0 -0.803687 -2.531196 -0.935092 15 6 0 0.471256 -1.400490 0.875065 16 6 0 -3.968251 -0.876542 0.479096 17 6 0 -3.517113 -0.278013 -1.770391 18 6 0 2.642941 -0.980769 1.068928 19 6 0 -5.306172 -1.098199 0.197457 20 6 0 -4.851310 -0.488161 -2.104649 21 6 0 -3.097134 2.664160 1.352000 22 6 0 2.394493 -1.330955 2.373640 23 6 0 -5.726274 -0.895028 -1.109087 24 6 0 3.935803 -0.567074 0.504065 25 6 0 -2.635848 3.752550 -0.368690 26 6 0 5.120707 -0.612709 1.253607 27 6 0 3.993194 -0.111771 -0.821303 28 6 0 6.326434 -0.211326 0.702657 29 6 0 5.194618 0.291288 -1.382633 30 6 0 6.371499 0.245304 -0.622806 31 6 0 7.614124 0.659713 -1.195125 32 1 0 -1.539169 -2.019390 1.023189 33 1 0 -0.350884 1.020550 1.141932 34 1 0 -1.825746 0.413261 1.933567 35 1 0 -0.142110 -2.116929 -1.697047 36 1 0 -1.792074 -2.691358 -1.373485 37 1 0 -0.407294 -3.498349 -0.614841 38 1 0 -1.043315 1.214371 -1.337376 39 1 0 -2.808357 0.031742 -2.530126 40 1 0 -5.993345 -1.417630 0.971682 41 1 0 -5.213278 -0.341965 -3.116037 42 1 0 -3.514935 2.294118 2.278045 43 1 0 3.077214 -1.367809 3.210360 44 1 0 -2.648508 4.514070 -1.136242 45 1 0 5.108010 -0.972548 2.277369 46 1 0 3.076938 -0.078990 -1.400279 47 1 0 7.237934 -0.251475 1.289551 48 1 0 5.229508 0.643806 -2.408116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434424 0.000000 3 F 8.741266 4.679046 0.000000 4 O 4.623872 4.273436 6.295121 0.000000 5 N 5.083534 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329265 8.715380 3.126954 4.786329 7 N 5.943738 4.734910 6.555644 2.780956 1.350842 8 N 7.164158 4.954519 6.384332 4.786939 2.190603 9 N 9.356668 12.831977 15.783012 9.531726 11.033013 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391283 3.840160 12 C 3.680469 2.958962 6.389107 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121491 6.391104 2.807660 5.025572 15 C 1.752095 4.146317 7.832277 3.027808 4.299474 16 C 5.225332 1.353957 3.590742 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249371 9.971246 4.400668 5.636392 19 C 6.528654 2.335011 2.344363 4.866963 4.513537 20 C 7.397163 4.111588 2.355019 4.134265 4.671747 21 C 5.965248 3.795992 6.095390 4.204367 1.343442 22 C 1.713746 5.999311 10.143449 5.147145 5.862905 23 C 7.489792 3.592197 1.339141 4.993807 5.003027 24 C 3.981608 7.624606 11.129420 5.190157 6.579005 25 C 7.083941 5.361426 6.620437 4.022213 2.088780 26 C 4.709848 8.715528 12.433826 6.560319 7.713681 27 C 4.973598 8.046740 11.068389 4.897745 6.640156 28 C 6.084225 9.988002 13.536793 7.477762 8.723348 29 C 6.292200 9.408163 12.289120 6.065194 7.786630 30 C 6.770533 10.305646 13.477212 7.270504 8.761482 31 C 8.196128 11.695015 14.736589 8.493711 9.994608 32 H 2.772039 2.352296 6.060890 3.302977 4.110726 33 H 3.292275 3.891148 7.444420 2.589354 2.073134 34 H 3.408389 2.301766 6.355288 3.353323 2.059409 35 H 4.377548 4.973270 6.953529 2.516182 5.183565 36 H 4.786382 3.942318 5.459469 3.088770 5.175385 37 H 3.819862 4.631928 7.073285 3.839014 5.939216 38 H 5.213674 4.605513 6.405972 0.977034 2.440562 39 H 6.462998 4.493011 4.499415 2.319490 3.869519 40 H 6.929780 2.571504 2.608266 5.839984 5.212982 41 H 8.352816 5.195446 2.597134 4.754750 5.470592 42 H 5.868738 3.415428 6.113239 4.877754 2.132966 43 H 2.449010 6.808230 11.101780 6.192165 6.687866 44 H 8.019496 6.365049 7.119604 4.617956 3.129902 45 H 4.442810 8.692039 12.671438 7.061761 7.970924 46 H 4.898034 7.424187 10.143888 3.962502 5.976688 47 H 6.786612 10.847472 14.530950 8.518965 9.634330 48 H 7.114954 9.884692 12.409017 6.215301 8.084464 6 7 8 9 10 6 N 0.000000 7 N 5.070906 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609534 10.634253 12.619146 0.000000 10 C 3.223550 2.977720 4.496187 10.363224 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387106 1.547112 13 C 4.667685 3.429263 4.403600 11.811607 1.535048 14 C 3.024192 5.381472 7.022433 10.093709 2.551651 15 C 1.297229 4.886512 6.488279 8.869277 2.556516 16 C 5.517532 4.309030 4.669801 12.910734 2.578575 17 C 5.497027 3.725156 4.736831 12.209904 2.547212 18 C 1.376750 5.972375 7.734903 6.866381 4.435156 19 C 6.848783 5.234992 5.222382 14.210224 3.868332 20 C 6.832541 4.752536 5.280439 13.565733 3.843193 21 C 6.033062 2.198800 1.322379 12.217592 3.600858 22 C 2.313937 6.467524 7.934238 7.778901 4.814400 23 C 7.394417 5.396467 5.486750 14.486443 4.333887 24 C 2.451910 6.674426 8.569331 5.396371 5.539184 25 C 6.379871 1.324081 1.352869 11.665252 4.125836 26 C 3.741734 7.859441 9.644509 4.833329 6.831509 27 C 2.825746 6.459700 8.534829 4.836368 5.589060 28 C 4.875513 8.708220 10.559762 3.510786 7.926304 29 C 4.210825 7.463992 9.553114 3.513664 6.879901 30 C 5.069505 8.536793 10.523253 2.592375 7.953557 31 C 6.464841 9.663498 11.654144 1.162900 9.269886 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931743 2.727349 4.165240 9.403437 2.158223 34 H 4.035031 3.302301 3.920739 11.067072 2.193609 35 H 2.790004 5.280796 7.162725 9.304267 2.824952 36 H 4.061025 5.508385 6.979656 11.054961 2.766180 37 H 3.260365 6.386676 7.983230 10.143531 3.501704 38 H 3.771065 1.927693 4.060082 9.676656 1.934087 39 H 5.267569 3.577579 4.978971 11.507543 2.704053 40 H 7.580475 6.066833 5.770924 15.048756 4.731674 41 H 7.575996 5.333838 5.874451 13.979520 4.713006 42 H 6.384543 3.228064 2.150396 12.828788 4.008291 43 H 3.357448 7.326755 8.676283 7.751874 5.834319 44 H 7.085310 2.103133 2.148642 11.821497 4.961084 45 H 4.105509 8.282520 9.911883 5.634794 7.129407 46 H 2.441783 5.708272 7.866293 5.657898 4.799454 47 H 5.843154 9.662295 11.438458 3.490120 8.908820 48 H 4.840440 7.591845 9.740649 3.495447 7.202461 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395334 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430592 5.906456 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858860 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620228 6.122288 5.429756 22 C 3.914605 4.574179 6.191600 4.755696 2.439139 23 C 5.071456 5.093524 2.798980 5.190297 6.527000 24 C 4.937444 5.543376 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144496 26 C 6.169194 6.689519 8.337946 6.600715 4.730886 27 C 5.212648 5.777982 7.045878 5.373698 4.116127 28 C 7.358903 7.810967 9.438495 7.674805 5.977201 29 C 6.574464 7.043221 8.314339 6.644273 5.501768 30 C 7.539533 7.971574 9.434571 7.699985 6.305959 31 C 8.913910 9.291638 10.732736 9.006056 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831465 4.235993 3.112288 35 H 2.163328 4.173769 3.550873 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743661 3.774722 3.745172 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639891 6.465346 41 H 5.621765 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923200 6.399904 5.613217 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035333 7.285575 6.982858 45 H 6.358059 6.877023 8.610100 6.906334 4.863031 46 H 4.554668 5.167827 6.194164 4.613996 3.703124 47 H 8.300481 8.719289 10.425324 8.649499 6.876042 48 H 7.036412 7.468414 8.560270 6.974946 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819227 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424611 0.000000 21 C 3.749317 4.310695 6.805446 4.513110 4.996267 22 C 6.654345 7.295805 1.373546 8.005635 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797606 1.470274 9.262300 9.166513 25 C 4.891067 4.357388 7.234408 5.566050 5.089740 26 C 9.125712 9.157975 2.511752 10.491470 10.523046 27 C 8.103118 7.571863 2.480184 9.406865 8.945048 28 C 10.318577 10.149671 3.780782 11.677297 11.528206 29 C 9.422740 8.738919 3.760231 10.709525 10.101955 30 C 10.458640 9.968724 4.274034 11.783286 11.343953 31 C 11.803156 11.185468 5.703488 13.113488 12.551170 32 H 2.739084 3.840410 4.309393 3.964939 4.806070 33 H 4.138074 4.493651 3.601887 5.471381 5.750681 34 H 2.892993 4.130120 4.760260 4.172763 5.125796 35 H 4.573129 3.844169 4.086317 5.594148 4.999559 36 H 3.385463 2.992912 5.344236 4.165921 3.840260 37 H 4.555325 4.623509 4.298514 5.515392 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610220 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673527 4.796426 7.078579 4.364079 5.360502 43 H 7.572300 8.335508 2.219037 8.912431 9.585645 44 H 5.780116 4.911281 7.940748 6.351338 5.550898 45 H 9.253189 9.552983 2.745353 10.620593 10.891499 46 H 7.335041 6.607427 2.664310 8.594654 7.969985 47 H 11.252827 11.181904 4.657736 12.619992 12.558918 48 H 9.759417 8.818153 4.628111 10.992004 10.148711 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063313 8.846823 0.000000 24 C 7.786017 2.540563 9.801303 0.000000 25 C 2.087619 7.659420 5.630178 7.912486 0.000000 26 C 8.847624 3.033577 11.104909 1.402816 9.047180 27 C 7.918446 3.774905 9.755223 1.402566 7.686484 28 C 9.873889 4.416549 12.207277 2.425100 9.858123 29 C 9.047756 4.958019 10.988541 2.425083 8.621172 30 C 9.970243 5.223012 12.161124 2.803999 9.669418 31 C 11.190920 6.628980 13.430965 4.233473 10.738275 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207409 3.818871 6.134439 4.615528 3.868703 34 H 2.649754 4.587632 5.116979 6.016641 4.136121 35 H 6.394346 4.860309 5.746445 4.886340 6.514142 36 H 6.149229 5.780916 4.332971 6.391115 6.576132 37 H 7.005728 4.634504 5.942483 5.357874 7.589636 38 H 3.681413 5.662936 5.141185 5.599649 3.149105 39 H 4.699353 7.278290 3.375277 7.419473 4.306504 40 H 5.019331 8.504636 2.161953 9.976477 6.308735 41 H 5.786035 9.433601 2.144037 9.841823 5.563822 42 H 1.081225 6.933371 5.151052 8.175997 3.147224 43 H 7.604791 1.080540 9.817461 2.949981 8.465621 44 H 3.132855 8.480298 6.223482 8.477133 1.081300 45 H 9.022546 2.738776 11.351467 2.164044 9.449630 46 H 7.295141 4.034304 8.845748 2.145321 6.955631 47 H 10.738643 5.079315 13.199936 3.408909 10.783021 48 H 9.356991 5.899337 11.139329 3.408914 8.699849 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135813 8.077099 7.514725 8.391472 33 H 5.711244 4.899740 6.804193 6.136598 6.993264 34 H 7.054655 6.459491 8.268209 7.765150 8.588252 35 H 6.218221 4.678496 7.157650 5.863363 7.011508 36 H 7.681727 6.358341 8.739055 7.596717 8.708124 37 H 6.509747 5.556603 7.608115 6.806781 7.743839 38 H 6.931564 5.233680 7.778659 6.306024 7.511935 39 H 8.809200 7.014397 9.693006 8.088987 9.378338 40 H 11.146727 10.229909 12.381619 11.560005 12.577644 41 H 11.223116 9.490939 12.155839 10.570240 11.864575 42 H 9.169156 8.471497 10.276752 9.657546 10.504959 43 H 2.928296 4.320990 4.264207 5.322742 5.305432 44 H 9.610200 8.099988 10.308274 8.911073 9.992323 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308633 3.266092 0.000000 34 H 9.947894 2.613179 1.780647 0.000000 35 H 8.253534 3.059570 4.236409 4.734749 0.000000 36 H 9.986893 2.501909 4.709841 4.536119 1.776806 37 H 9.053693 2.480242 4.848699 4.879250 1.774771 38 H 8.676355 4.034271 2.581471 3.457317 3.469740 39 H 10.526380 4.294651 4.527794 4.586462 3.524156 40 H 13.934619 4.494937 6.149071 4.652555 6.469010 41 H 13.009054 5.783254 6.605272 6.127335 5.557047 42 H 11.772431 4.907614 3.594990 2.551402 6.828956 43 H 6.640986 5.149686 4.662028 5.370421 5.916745 44 H 10.962717 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844986 5.921247 7.079239 6.683513 46 H 4.601503 5.562984 4.407015 5.949214 3.821457 47 H 2.673087 8.957343 7.696102 9.110813 8.177086 48 H 2.675442 8.042478 6.624617 8.287338 6.081246 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128245 4.679205 2.436521 0.000000 40 H 4.977235 6.168502 6.063165 4.950504 0.000000 41 H 4.501196 6.270265 4.793162 2.503316 4.298256 42 H 6.415364 7.181845 4.510657 5.360607 4.650395 43 H 6.817139 5.595817 6.657951 8.339776 9.342869 44 H 7.260025 8.336292 3.674931 4.696779 7.128558 45 H 7.993385 6.720352 7.462425 9.316086 11.186733 46 H 5.525618 4.944573 4.318938 5.993789 9.470385 47 H 9.725525 8.521644 8.810706 10.751656 13.286373 48 H 7.841963 7.221276 6.389080 8.062058 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598378 0.000000 44 H 5.837697 4.163681 9.288345 0.000000 45 H 11.662566 9.220970 2.269545 10.095508 0.000000 46 H 8.469986 7.912933 4.787385 7.344839 4.295206 47 H 13.207955 11.094203 4.716704 11.239957 2.456075 48 H 10.513072 10.057282 6.343992 8.869034 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380734033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3163 614. 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 3375 1634. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000124 -0.000000673 -0.000000589 2 9 0.000000096 -0.000000799 -0.000000412 3 9 -0.000000127 0.000000139 -0.000000203 4 8 0.000000015 0.000000415 0.000000140 5 7 -0.000000271 -0.000000419 0.000000920 6 7 0.000000139 0.000000188 -0.000000397 7 7 0.000000130 0.000000152 0.000001236 8 7 0.000000123 -0.000000378 0.000001711 9 7 -0.000000061 0.000001057 0.000000140 10 6 -0.000000064 -0.000000058 0.000000007 11 6 0.000000048 -0.000000139 -0.000000562 12 6 -0.000000016 -0.000000483 0.000000359 13 6 -0.000000139 -0.000000012 -0.000000049 14 6 0.000000049 0.000000284 -0.000000892 15 6 0.000000062 -0.000000531 -0.000000436 16 6 0.000000225 -0.000000371 -0.000000076 17 6 0.000000030 0.000000470 0.000000126 18 6 0.000000100 -0.000000253 -0.000000323 19 6 0.000000087 -0.000000351 -0.000000155 20 6 0.000000008 0.000000556 -0.000000068 21 6 -0.000000128 -0.000000688 0.000000976 22 6 0.000000149 -0.000000908 -0.000000599 23 6 0.000000054 0.000000127 -0.000000108 24 6 0.000000028 0.000000011 -0.000000252 25 6 -0.000000621 -0.000000114 0.000001317 26 6 0.000000082 -0.000000205 -0.000000359 27 6 -0.000000032 0.000000498 -0.000000104 28 6 -0.000000005 0.000000052 -0.000000245 29 6 -0.000000015 0.000000780 -0.000000004 30 6 0.000000031 0.000000554 -0.000000040 31 6 -0.000000190 0.000000774 0.000000105 32 1 0.000000116 -0.000000442 -0.000000662 33 1 0.000000003 -0.000000441 0.000000432 34 1 0.000000029 -0.000000816 0.000000220 35 1 0.000000065 0.000000622 -0.000000748 36 1 0.000000106 0.000000411 -0.000000902 37 1 0.000000160 0.000000198 -0.000001237 38 1 -0.000000089 0.000000454 0.000000515 39 1 -0.000000106 0.000000769 0.000000131 40 1 0.000000080 -0.000000669 -0.000000302 41 1 -0.000000093 0.000000884 0.000000037 42 1 -0.000000032 -0.000000996 0.000000926 43 1 0.000000135 -0.000001049 -0.000000594 44 1 -0.000000248 0.000000290 0.000001764 45 1 0.000000113 -0.000000598 -0.000000498 46 1 -0.000000058 0.000000683 -0.000000095 47 1 0.000000029 -0.000000130 -0.000000274 48 1 -0.000000120 0.000001156 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001764 RMS 0.000000500 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 0.000000046 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= 0.00D+00 DEPred=-7.08D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-4.18051222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00892 D85 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13419 -0.00000 0.00000 0.00000 0.00000 -3.13419 D87 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00174 0.00000 0.00000 0.00000 0.00000 0.00175 D89 -3.03677 0.00000 0.00000 0.00003 0.00003 -3.03674 D90 0.10565 0.00000 0.00000 0.00003 0.00003 0.10567 D91 0.11070 0.00000 0.00000 0.00003 0.00003 0.11073 D92 -3.03007 0.00000 0.00000 0.00003 0.00003 -3.03004 D93 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D100 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 -0.00000 0.00000 0.00000 0.00000 -3.13571 D102 0.01445 0.00000 0.00000 0.00000 0.00000 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.176405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735714 2.573463 2 9 0 -3.567709 -1.080793 1.756226 3 9 0 -7.015170 -1.102657 -1.407318 4 8 0 -0.869543 0.254828 -1.276637 5 7 0 -2.101409 2.039943 0.701044 6 7 0 1.542115 -1.029967 0.243578 7 7 0 -1.792104 2.733220 -0.416306 8 7 0 -3.458177 3.759798 0.705524 9 7 0 8.625534 0.996986 -1.659484 10 6 0 -1.554068 -0.222831 -0.148146 11 6 0 -0.890935 -1.577610 0.259576 12 6 0 -1.412760 0.801644 1.002523 13 6 0 -3.035296 -0.462276 -0.472182 14 6 0 -0.803686 -2.531200 -0.935092 15 6 0 0.471255 -1.400489 0.875065 16 6 0 -3.968249 -0.876541 0.479101 17 6 0 -3.517119 -0.278020 -1.770390 18 6 0 2.642939 -0.980769 1.068930 19 6 0 -5.306171 -1.098198 0.197468 20 6 0 -4.851317 -0.488168 -2.104642 21 6 0 -3.097125 2.664166 1.351990 22 6 0 2.394491 -1.330957 2.373640 23 6 0 -5.726278 -0.895031 -1.109075 24 6 0 3.935802 -0.567073 0.504067 25 6 0 -2.635846 3.752547 -0.368707 26 6 0 5.120710 -0.612740 1.253601 27 6 0 3.993189 -0.111738 -0.821289 28 6 0 6.326437 -0.211354 0.702653 29 6 0 5.194612 0.291324 -1.382617 30 6 0 6.371498 0.245310 -0.622799 31 6 0 7.614123 0.659721 -1.195114 32 1 0 -1.539170 -2.019390 1.023187 33 1 0 -0.350879 1.020550 1.141919 34 1 0 -1.825741 0.413265 1.933559 35 1 0 -0.142108 -2.116935 -1.697047 36 1 0 -1.792073 -2.691362 -1.373486 37 1 0 -0.407295 -3.498353 -0.614838 38 1 0 -1.043316 1.214364 -1.337387 39 1 0 -2.808365 0.031731 -2.530128 40 1 0 -5.993341 -1.417626 0.971697 41 1 0 -5.213289 -0.341976 -3.116029 42 1 0 -3.514922 2.294130 2.278039 43 1 0 3.077211 -1.367810 3.210361 44 1 0 -2.648508 4.514064 -1.136262 45 1 0 5.108016 -0.972606 2.277353 46 1 0 3.076929 -0.078934 -1.400259 47 1 0 7.237941 -0.251527 1.289540 48 1 0 5.229500 0.643867 -2.408091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434414 0.000000 3 F 8.741259 4.679047 0.000000 4 O 4.623875 4.273435 6.295123 0.000000 5 N 5.083533 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329258 8.715381 3.126955 4.786323 7 N 5.943739 4.734910 6.555644 2.780956 1.350842 8 N 7.164155 4.954522 6.384337 4.786941 2.190602 9 N 9.356667 12.831968 15.783019 9.531729 11.033003 10 C 3.868398 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391284 3.840160 12 C 3.680468 2.958960 6.389106 2.405964 1.448624 13 C 5.015973 2.373148 4.138111 2.419065 2.917140 14 C 3.915306 4.121492 6.391108 2.807658 5.025572 15 C 1.752094 4.146309 7.832275 3.027811 4.299472 16 C 5.225325 1.353957 3.590743 3.736922 3.469903 17 C 6.255216 3.617185 3.612230 2.745428 3.672217 18 C 2.539673 6.249363 9.971245 4.400672 5.636389 19 C 6.528646 2.335011 2.344363 4.866963 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671747 21 C 5.965245 3.795995 6.095393 4.204368 1.343442 22 C 1.713746 5.999301 10.143446 5.147150 5.862906 23 C 7.489786 3.592197 1.339142 4.993809 5.003027 24 C 3.981608 7.624597 11.129421 5.190161 6.579000 25 C 7.083941 5.361426 6.620437 4.022213 2.088780 26 C 4.709848 8.715522 12.433828 6.560328 7.713692 27 C 4.973597 8.046728 11.068392 4.897741 6.640132 28 C 6.084224 9.987996 13.536797 7.477770 8.723355 29 C 6.292200 9.408152 12.289124 6.065191 7.786606 30 C 6.770532 10.305637 13.477217 7.270507 8.761474 31 C 8.196127 11.695006 14.736594 8.493714 9.994598 32 H 2.772038 2.352292 6.060885 3.302977 4.110726 33 H 3.292276 3.891145 7.444420 2.589355 2.073134 34 H 3.408385 2.301763 6.355286 3.353323 2.059409 35 H 4.377548 4.973271 6.953537 2.516181 5.183564 36 H 4.786382 3.942323 5.459475 3.088767 5.175385 37 H 3.819861 4.631928 7.073288 3.839013 5.939216 38 H 5.213677 4.605513 6.405974 0.977035 2.440562 39 H 6.462999 4.493011 4.499416 2.319492 3.869519 40 H 6.929770 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754752 5.470593 42 H 5.868732 3.415433 6.113244 4.877756 2.132966 43 H 2.449011 6.808220 11.101776 6.192171 6.687867 44 H 8.019497 6.365049 7.119604 4.617956 3.129902 45 H 4.442810 8.692036 12.671438 7.061774 7.970948 46 H 4.898033 7.424173 10.143891 3.962489 5.976646 47 H 6.786612 10.847467 14.530954 8.518976 9.634345 48 H 7.114953 9.884679 12.409022 6.215293 8.084428 6 7 8 9 10 6 N 0.000000 7 N 5.070902 0.000000 8 N 6.939608 2.255696 0.000000 9 N 7.609533 10.634246 12.619131 0.000000 10 C 3.223549 2.977719 4.496189 10.363223 0.000000 11 C 2.493974 4.455578 5.939488 10.043631 1.562500 12 C 3.558382 2.426513 3.608685 10.387097 1.547111 13 C 4.667685 3.429263 4.403603 11.811608 1.535048 14 C 3.024194 5.381471 7.022435 10.093712 2.551651 15 C 1.297229 4.886511 6.488277 8.869277 2.556516 16 C 5.517528 4.309030 4.669805 12.910732 2.578574 17 C 5.497030 3.725156 4.736834 12.209912 2.547213 18 C 1.376749 5.972374 7.734899 6.866381 4.435156 19 C 6.848781 5.234992 5.222386 14.210223 3.868332 20 C 6.832544 4.752537 5.280444 13.565742 3.843193 21 C 6.033054 2.198800 1.322379 12.217577 3.600859 22 C 2.313937 6.467528 7.934237 7.778900 4.814402 23 C 7.394418 5.396467 5.486755 14.486448 4.333887 24 C 2.451910 6.674424 8.569324 5.396371 5.539183 25 C 6.379866 1.324081 1.352869 11.665243 4.125836 26 C 3.741733 7.859455 9.644520 4.833329 6.831514 27 C 2.825747 6.459676 8.534799 4.836368 5.589053 28 C 4.875512 8.708232 10.559769 3.510786 7.926307 29 C 4.210826 7.463968 9.553083 3.513664 6.879895 30 C 5.069505 8.536788 10.523240 2.592375 7.953556 31 C 6.464841 9.663491 11.654129 1.162900 9.269885 32 H 3.328823 4.972265 6.097746 10.936930 2.144730 33 H 2.931735 2.727349 4.165239 9.403425 2.158223 34 H 4.035023 3.302301 3.920739 11.067060 2.193609 35 H 2.790006 5.280795 7.162726 9.304271 2.824952 36 H 4.061027 5.508383 6.979659 11.054964 2.766180 37 H 3.260369 6.386675 7.983231 10.143537 3.501704 38 H 3.771065 1.927693 4.060083 9.676656 1.934087 39 H 5.267574 3.577579 4.978974 11.507553 2.704054 40 H 7.580471 6.066833 5.770929 15.048753 4.731673 41 H 7.576000 5.333839 5.874456 13.979533 4.713006 42 H 6.384534 3.228064 2.150396 12.828770 4.008293 43 H 3.357448 7.326759 8.676282 7.751872 5.834320 44 H 7.085307 2.103133 2.148642 11.821490 4.961084 45 H 4.105506 8.282549 9.911910 5.634794 7.129416 46 H 2.441786 5.708228 7.866244 5.657898 4.799440 47 H 5.843153 9.662316 11.438476 3.490120 8.908826 48 H 4.840442 7.591807 9.740603 3.495447 7.202452 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078119 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163786 3.101741 1.395333 3.840871 4.487817 17 C 3.564622 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430588 5.906456 4.277753 2.220352 19 C 4.441621 4.406376 2.451469 4.858863 5.824875 20 C 4.739307 4.810588 2.442033 4.682429 6.167719 21 C 4.904417 2.535390 3.620230 6.122290 5.429753 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190301 6.526999 24 C 4.937444 5.543371 7.039904 5.328388 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144496 26 C 6.169193 6.689526 8.337950 6.600707 4.730884 27 C 5.212650 5.777962 7.045875 5.373710 4.116128 28 C 7.358902 7.810971 9.438498 7.674800 5.977200 29 C 6.574466 7.043202 8.314337 6.644284 5.501769 30 C 7.539533 7.971566 9.434572 7.699988 6.305959 31 C 8.913910 9.291629 10.732737 9.006059 7.716908 32 H 1.094751 2.823940 2.626619 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139316 2.570710 34 H 2.763994 1.090055 2.831464 4.235992 3.112283 35 H 2.163328 4.173767 3.550877 1.090814 2.739574 36 H 2.172414 4.241507 2.706802 1.093046 3.441654 37 H 2.165124 4.702849 4.018023 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774720 3.745174 39 H 3.748195 3.875577 2.128540 3.623740 4.939889 40 H 5.154343 5.089973 3.427464 5.639894 6.465341 41 H 5.621765 5.719646 3.427543 5.384588 7.025904 42 H 5.094102 2.876376 3.923204 6.399908 5.613213 43 H 4.949479 5.453524 7.193321 5.796518 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982858 45 H 6.358056 6.877040 8.610106 6.906319 4.863029 46 H 4.554671 5.167794 6.194157 4.614018 3.703126 47 H 8.300479 8.719299 10.425329 8.649489 6.876041 48 H 7.036415 7.468387 8.560266 6.974963 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638265 6.819231 0.000000 19 C 1.385093 2.783140 7.997599 0.000000 20 C 2.757965 1.391392 8.153410 2.424612 0.000000 21 C 3.749320 4.310698 6.805440 4.513113 4.996270 22 C 6.654339 7.295807 1.373546 8.005629 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910146 7.797610 1.470274 9.262297 9.166518 25 C 4.891066 4.357388 7.234407 5.566050 5.089739 26 C 9.125711 9.157982 2.511751 10.491469 10.523052 27 C 8.103112 7.571866 2.480184 9.406862 8.945053 28 C 10.318576 10.149679 3.780782 11.677297 11.528214 29 C 9.422734 8.738923 3.760231 10.709523 10.101961 30 C 10.458637 9.968730 4.274034 11.783285 11.343960 31 C 11.803154 11.185475 5.703488 13.113488 12.551179 32 H 2.739079 3.840407 4.309392 3.964934 4.806066 33 H 4.138073 4.493651 3.601883 5.471379 5.750681 34 H 2.892990 4.130118 4.760254 4.172760 5.125794 35 H 4.573133 3.844175 4.086317 5.594153 4.999566 36 H 3.385468 2.992914 5.344236 4.165927 3.840264 37 H 4.555326 4.623510 4.298515 5.515394 5.570463 38 H 4.028243 2.921369 4.919090 5.086811 4.241245 39 H 3.350485 1.084195 6.610227 3.867241 2.150578 40 H 2.153236 3.866448 8.647869 1.083359 3.410568 41 H 3.841985 2.166063 8.924251 3.399966 1.084112 42 H 3.673532 4.796430 7.078571 4.364084 5.360506 43 H 7.572294 8.335509 2.219036 8.912424 9.585645 44 H 5.780116 4.911281 7.940748 6.351338 5.550897 45 H 9.253190 9.552990 2.745352 10.620592 10.891505 46 H 7.335032 6.607428 2.664310 8.594649 7.969988 47 H 11.252828 11.181913 4.657736 12.619992 12.558926 48 H 9.759411 8.818156 4.628111 10.992001 10.148717 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063317 8.846820 0.000000 24 C 7.786009 2.540563 9.801304 0.000000 25 C 2.087619 7.659424 5.630177 7.912484 0.000000 26 C 8.847632 3.033577 11.104912 1.402816 9.047197 27 C 7.918417 3.774904 9.755224 1.402566 7.686457 28 C 9.873894 4.416549 12.207281 2.425100 9.858135 29 C 9.047727 4.958017 10.988544 2.425083 8.621146 30 C 9.970230 5.223011 12.161128 2.803999 9.669412 31 C 11.190906 6.628979 13.430970 4.233473 10.738267 32 H 4.946820 4.215608 4.831418 5.688060 6.037824 33 H 3.207408 3.818872 6.134438 4.615521 3.868704 34 H 2.649754 4.587629 5.116977 6.016634 4.136122 35 H 6.394348 4.860308 5.746452 4.886341 6.514141 36 H 6.149233 5.780915 4.332976 6.391115 6.576131 37 H 7.005729 4.634502 5.942485 5.357876 7.589635 38 H 3.681414 5.662941 5.141187 5.599651 3.149105 39 H 4.699356 7.278295 3.375277 7.419481 4.306504 40 H 5.019334 8.504628 2.161953 9.976472 6.308735 41 H 5.786038 9.433603 2.144037 9.841830 5.563821 42 H 1.081225 6.933366 5.151057 8.175986 3.147224 43 H 7.604788 1.080540 9.817457 2.949980 8.465625 44 H 3.132855 8.480303 6.223481 8.477132 1.081300 45 H 9.022569 2.738778 11.351468 2.164044 9.449661 46 H 7.295096 4.034303 8.845748 2.145321 6.955584 47 H 10.738657 5.079315 13.199940 3.408909 10.783045 48 H 9.356949 5.899335 11.139332 3.408914 8.699807 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711252 4.899713 6.804197 6.136573 6.993253 34 H 7.054658 6.459470 8.268209 7.765130 8.588242 35 H 6.218214 4.678509 7.157645 5.863375 7.011511 36 H 7.681720 6.358352 8.739050 7.596728 8.708127 37 H 6.509736 5.556621 7.608107 6.806798 7.743843 38 H 6.931576 5.233669 7.778670 6.306013 7.511936 39 H 8.809210 7.014403 9.693017 8.088994 9.378349 40 H 11.146723 10.229903 12.381616 11.560000 12.577640 41 H 11.223124 9.490947 12.155849 10.570251 11.864586 42 H 9.169161 8.471468 10.276753 9.657516 10.504943 43 H 2.928298 4.320988 4.264207 5.322740 5.305431 44 H 9.610219 8.099962 10.308289 8.911047 9.992318 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308621 3.266093 0.000000 34 H 9.947883 2.613180 1.780647 0.000000 35 H 8.253538 3.059570 4.236405 4.734747 0.000000 36 H 9.986896 2.501909 4.709840 4.536121 1.776806 37 H 9.053698 2.480242 4.848697 4.879249 1.774771 38 H 8.676355 4.034271 2.581471 3.457316 3.469739 39 H 10.526391 4.294648 4.527796 4.586461 3.524162 40 H 13.934616 4.494932 6.149069 4.652551 6.469015 41 H 13.009066 5.783250 6.605273 6.127333 5.557055 42 H 11.772414 4.907617 3.594988 2.551402 6.828959 43 H 6.640984 5.149686 4.662030 5.370418 5.916744 44 H 10.962711 6.969926 4.761706 5.188189 7.111025 45 H 4.582913 6.844981 5.921269 7.079253 6.683498 46 H 4.601503 5.562987 4.406973 5.949183 3.821483 47 H 2.673087 8.957341 7.696114 9.110819 8.177076 48 H 2.675442 8.042481 6.624583 8.287311 6.081265 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977013 4.810021 0.000000 39 H 3.128244 4.679206 2.436524 0.000000 40 H 4.977242 6.168503 6.063166 4.950504 0.000000 41 H 4.501199 6.270267 4.793165 2.503316 4.298257 42 H 6.415370 7.181848 4.510658 5.360610 4.650400 43 H 6.817138 5.595815 6.657957 8.339781 9.342859 44 H 7.260023 8.336291 3.674931 4.696778 7.128559 45 H 7.993370 6.720328 7.462444 9.316097 11.186729 46 H 5.525638 4.944606 4.318912 5.993792 9.470379 47 H 9.725516 8.521629 8.810721 10.751668 13.286370 48 H 7.841980 7.221301 6.389061 8.062064 11.900625 41 42 43 44 45 41 H 0.000000 42 H 6.239349 0.000000 43 H 10.478929 7.598372 0.000000 44 H 5.837697 4.163680 9.288350 0.000000 45 H 11.662573 9.220989 2.269550 10.095543 0.000000 46 H 8.469992 7.912889 4.787382 7.344792 4.295206 47 H 13.207965 11.094213 4.716705 11.239984 2.456076 48 H 10.513082 10.057241 6.343989 8.868990 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383613974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3543 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 970. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000184 -0.000001173 -0.000000640 2 9 0.000000075 -0.000000856 -0.000000173 3 9 0.000000099 0.000000178 -0.000000149 4 8 -0.000000120 0.000000442 0.000000190 5 7 0.000000098 -0.000000291 0.000000769 6 7 -0.000000026 -0.000000224 -0.000000348 7 7 -0.000000439 -0.000000071 0.000000996 8 7 -0.000000458 -0.000000512 0.000001334 9 7 -0.000000159 0.000001020 0.000000178 10 6 0.000000050 0.000000010 -0.000000027 11 6 0.000000121 -0.000000154 -0.000000462 12 6 0.000000001 -0.000000387 0.000000399 13 6 0.000000101 0.000000029 -0.000000061 14 6 0.000000133 0.000000321 -0.000000853 15 6 0.000000131 -0.000000062 -0.000000578 16 6 -0.000000033 -0.000000384 -0.000000208 17 6 -0.000000092 0.000000472 -0.000000032 18 6 0.000000071 -0.000000268 -0.000000498 19 6 0.000000026 -0.000000342 -0.000000260 20 6 -0.000000051 0.000000514 0.000000031 21 6 -0.000000065 -0.000000641 0.000001217 22 6 0.000000099 -0.000000599 -0.000000491 23 6 -0.000000019 0.000000109 -0.000000142 24 6 0.000000015 -0.000000009 -0.000000307 25 6 0.000000204 0.000000141 0.000001659 26 6 0.000000014 -0.000000213 -0.000000325 27 6 -0.000000030 0.000000491 -0.000000121 28 6 0.000000046 0.000000032 -0.000000137 29 6 -0.000000181 0.000000749 -0.000000050 30 6 -0.000000122 0.000000521 -0.000000050 31 6 0.000000176 0.000000904 -0.000000044 32 1 0.000000141 -0.000000475 -0.000000666 33 1 -0.000000063 -0.000000453 0.000000406 34 1 0.000000034 -0.000000795 0.000000260 35 1 0.000000044 0.000000606 -0.000000736 36 1 0.000000078 0.000000412 -0.000000907 37 1 0.000000150 0.000000202 -0.000001248 38 1 -0.000000121 0.000000407 0.000000499 39 1 -0.000000065 0.000000806 0.000000128 40 1 0.000000099 -0.000000660 -0.000000321 41 1 -0.000000068 0.000000879 0.000000085 42 1 -0.000000077 -0.000001048 0.000001041 43 1 0.000000185 -0.000001020 -0.000000503 44 1 -0.000000279 0.000000277 0.000001786 45 1 0.000000109 -0.000000563 -0.000000430 46 1 -0.000000010 0.000000639 -0.000000070 47 1 0.000000076 -0.000000089 -0.000000246 48 1 -0.000000082 0.000001127 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000498 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 0.000000052 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= 4.55D-12 DEPred=-8.18D-12 R=-5.56D-01 Trust test=-5.56D-01 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.01444375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 -0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 -0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00645 0.00000 0.00000 0.00001 0.00001 0.00646 D2 3.12352 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 -0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00073 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99324 -0.00000 0.00000 -0.00000 -0.00000 -0.99325 D11 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0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-1.791334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735715 2.573461 2 9 0 -3.567718 -1.080804 1.756219 3 9 0 -7.015163 -1.102652 -1.407342 4 8 0 -0.869540 0.254841 -1.276625 5 7 0 -2.101416 2.039941 0.701064 6 7 0 1.542117 -1.029969 0.243576 7 7 0 -1.792108 2.733227 -0.416280 8 7 0 -3.458193 3.759789 0.705547 9 7 0 8.625538 0.996963 -1.659501 10 6 0 -1.554068 -0.222826 -0.148139 11 6 0 -0.890934 -1.577607 0.259576 12 6 0 -1.412766 0.801641 1.002537 13 6 0 -3.035295 -0.462271 -0.472183 14 6 0 -0.803685 -2.531191 -0.935097 15 6 0 0.471257 -1.400488 0.875063 16 6 0 -3.968251 -0.876544 0.479093 17 6 0 -3.517112 -0.278008 -1.770392 18 6 0 2.642941 -0.980768 1.068927 19 6 0 -5.306172 -1.098201 0.197453 20 6 0 -4.851308 -0.488156 -2.104651 21 6 0 -3.097140 2.664155 1.352008 22 6 0 2.394493 -1.330953 2.373638 23 6 0 -5.726273 -0.895027 -1.109091 24 6 0 3.935804 -0.567074 0.504063 25 6 0 -2.635852 3.752551 -0.368677 26 6 0 5.120703 -0.612686 1.253614 27 6 0 3.993200 -0.111796 -0.821312 28 6 0 6.326431 -0.211306 0.702662 29 6 0 5.194624 0.291259 -1.382644 30 6 0 6.371501 0.245298 -0.622810 31 6 0 7.614127 0.659703 -1.195129 32 1 0 -1.539168 -2.019391 1.023186 33 1 0 -0.350886 1.020549 1.141937 34 1 0 -1.825748 0.413257 1.933570 35 1 0 -0.142109 -2.116922 -1.697051 36 1 0 -1.792073 -2.691353 -1.373490 37 1 0 -0.407292 -3.498345 -0.614848 38 1 0 -1.043316 1.214377 -1.337370 39 1 0 -2.808355 0.031750 -2.530124 40 1 0 -5.993345 -1.417635 0.971676 41 1 0 -5.213275 -0.341957 -3.116039 42 1 0 -3.514942 2.294109 2.278051 43 1 0 3.077214 -1.367809 3.210359 44 1 0 -2.648513 4.514075 -1.136227 45 1 0 5.108003 -0.972502 2.277383 46 1 0 3.076947 -0.079033 -1.400295 47 1 0 7.237928 -0.251436 1.289563 48 1 0 5.229518 0.643757 -2.408134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434425 0.000000 3 F 8.741266 4.679046 0.000000 4 O 4.623869 4.273436 6.295121 0.000000 5 N 5.083531 3.605891 6.202111 2.935192 0.000000 6 N 2.562773 5.329267 8.715380 3.126954 4.786332 7 N 5.943734 4.734911 6.555645 2.780957 1.350842 8 N 7.164155 4.954518 6.384330 4.786939 2.190603 9 N 9.356669 12.831981 15.783012 9.531728 11.033023 10 C 3.868396 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391283 3.840160 12 C 3.680466 2.958962 6.389108 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915307 4.121490 6.391102 2.807660 5.025572 15 C 1.752095 4.146318 7.832277 3.027807 4.299474 16 C 5.225332 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745427 3.672217 18 C 2.539673 6.249373 9.971246 4.400667 5.636393 19 C 6.528654 2.335011 2.344363 4.866963 4.513538 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965245 3.795991 6.095388 4.204367 1.343442 22 C 1.713746 5.999312 10.143449 5.147143 5.862903 23 C 7.489792 3.592197 1.339141 4.993807 5.003028 24 C 3.981609 7.624608 11.129420 5.190157 6.579009 25 C 7.083937 5.361426 6.620437 4.022213 2.088780 26 C 4.709848 8.715527 12.433825 6.560315 7.713673 27 C 4.973598 8.046746 11.068391 4.897752 6.640177 28 C 6.084225 9.988002 13.536792 7.477759 8.723343 29 C 6.292201 9.408169 12.289121 6.065200 7.786650 30 C 6.770533 10.305649 13.477212 7.270506 8.761490 31 C 8.196129 11.695019 14.736589 8.493713 9.994617 32 H 2.772039 2.352297 6.060891 3.302977 4.110725 33 H 3.292271 3.891149 7.444421 2.589354 2.073134 34 H 3.408386 2.301767 6.355289 3.353323 2.059409 35 H 4.377550 4.973269 6.953527 2.516183 5.183565 36 H 4.786383 3.942317 5.459468 3.088771 5.175385 37 H 3.819864 4.631928 7.073284 3.839014 5.939216 38 H 5.213671 4.605513 6.405972 0.977034 2.440562 39 H 6.462996 4.493012 4.499415 2.319490 3.869518 40 H 6.929781 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868735 3.415426 6.113236 4.877753 2.132966 43 H 2.449010 6.808231 11.101781 6.192163 6.687864 44 H 8.019492 6.365049 7.119604 4.617956 3.129902 45 H 4.442810 8.692035 12.671436 7.061754 7.970904 46 H 4.898034 7.424197 10.143891 3.962515 5.976721 47 H 6.786612 10.847470 14.530949 8.518960 9.634318 48 H 7.114955 9.884701 12.409018 6.215310 8.084493 6 7 8 9 10 6 N 0.000000 7 N 5.070909 0.000000 8 N 6.939618 2.255696 0.000000 9 N 7.609534 10.634263 12.619160 0.000000 10 C 3.223551 2.977720 4.496187 10.363227 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558392 2.426513 3.608685 10.387114 1.547112 13 C 4.667686 3.429264 4.403599 11.811609 1.535048 14 C 3.024190 5.381473 7.022432 10.093705 2.551651 15 C 1.297229 4.886512 6.488280 8.869277 2.556516 16 C 5.517533 4.309031 4.669799 12.910737 2.578575 17 C 5.497027 3.725157 4.736828 12.209905 2.547212 18 C 1.376750 5.972375 7.734905 6.866382 4.435157 19 C 6.848784 5.234993 5.222380 14.210226 3.868332 20 C 6.832541 4.752537 5.280437 13.565733 3.843193 21 C 6.033065 2.198800 1.322379 12.217605 3.600857 22 C 2.313936 6.467522 7.934237 7.778902 4.814399 23 C 7.394417 5.396468 5.486748 14.486443 4.333887 24 C 2.451910 6.674428 8.569336 5.396372 5.539185 25 C 6.379873 1.324081 1.352869 11.665264 4.125836 26 C 3.741735 7.859430 9.644500 4.833329 6.831506 27 C 2.825745 6.459721 8.534854 4.836369 5.589067 28 C 4.875513 8.708214 10.559757 3.510786 7.926302 29 C 4.210824 7.464013 9.553140 3.513664 6.879908 30 C 5.069505 8.536801 10.523263 2.592375 7.953559 31 C 6.464841 9.663507 11.654157 1.162900 9.269889 32 H 3.328823 4.972265 6.097743 10.936930 2.144730 33 H 2.931747 2.727348 4.165240 9.403446 2.158223 34 H 4.035033 3.302301 3.920739 11.067079 2.193610 35 H 2.790003 5.280797 7.162724 9.304264 2.824952 36 H 4.061024 5.508386 6.979655 11.054957 2.766180 37 H 3.260363 6.386677 7.983229 10.143525 3.501704 38 H 3.771067 1.927694 4.060081 9.676661 1.934087 39 H 5.267568 3.577580 4.978969 11.507542 2.704053 40 H 7.580476 6.066834 5.770922 15.048758 4.731674 41 H 7.575995 5.333839 5.874449 13.979519 4.713006 42 H 6.384546 3.228064 2.150396 12.828801 4.008290 43 H 3.357448 7.326752 8.676283 7.751876 5.834318 44 H 7.085313 2.103133 2.148642 11.821510 4.961084 45 H 4.105511 8.282499 9.911860 5.634794 7.129401 46 H 2.441781 5.708309 7.866332 5.657899 4.799466 47 H 5.843155 9.662281 11.438444 3.490120 8.908816 48 H 4.840439 7.591878 9.740687 3.495448 7.202471 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078116 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840868 4.487822 17 C 3.564622 3.644591 1.396942 3.624532 4.915840 18 C 3.674173 4.430593 5.906456 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858859 5.824879 20 C 4.739307 4.810589 2.442033 4.682424 6.167718 21 C 4.904416 2.535390 3.620226 6.122287 5.429756 22 C 3.914605 4.574178 6.191600 4.755696 2.439139 23 C 5.071456 5.093525 2.798980 5.190296 6.527000 24 C 4.937444 5.543380 7.039905 5.328386 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144496 26 C 6.169196 6.689513 8.337944 6.600720 4.730886 27 C 5.212647 5.777998 7.045883 5.373688 4.116127 28 C 7.358904 7.810964 9.438493 7.674808 5.977202 29 C 6.574463 7.043236 8.314344 6.644264 5.501768 30 C 7.539533 7.971580 9.434573 7.699982 6.305959 31 C 8.913910 9.291646 10.732738 9.006053 7.716909 32 H 1.094751 2.823938 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763996 1.090055 2.831466 4.235993 3.112288 35 H 2.163328 4.173769 3.550872 1.090814 2.739574 36 H 2.172414 4.241507 2.706799 1.093046 3.441654 37 H 2.165124 4.702849 4.018021 1.093194 2.718949 38 H 3.220036 2.404580 2.743661 3.774722 3.745172 39 H 3.748194 3.875577 2.128540 3.623739 4.939886 40 H 5.154345 5.089975 3.427464 5.639890 6.465347 41 H 5.621765 5.719646 3.427543 5.384583 7.025902 42 H 5.094099 2.876376 3.923197 6.399902 5.613217 43 H 4.949478 5.453523 7.193322 5.796520 3.499383 44 H 6.491990 4.459096 5.035333 7.285575 6.982858 45 H 6.358062 6.877009 8.610096 6.906345 4.863033 46 H 4.554665 5.167853 6.194172 4.613978 3.703123 47 H 8.300482 8.719281 10.425321 8.649505 6.876043 48 H 7.036410 7.468436 8.560277 6.974932 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638271 6.819227 0.000000 19 C 1.385093 2.783140 7.997603 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749315 4.310693 6.805448 4.513108 4.996265 22 C 6.654345 7.295804 1.373546 8.005635 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797605 1.470274 9.262301 9.166512 25 C 4.891066 4.357388 7.234409 5.566050 5.089739 26 C 9.125711 9.157973 2.511752 10.491469 10.523044 27 C 8.103123 7.571866 2.480184 9.406869 8.945050 28 C 10.318576 10.149669 3.780783 11.677297 11.528205 29 C 9.422744 8.738921 3.760231 10.709529 10.101956 30 C 10.458643 9.968724 4.274034 11.783288 11.343952 31 C 11.803159 11.185468 5.703488 13.113490 12.551170 32 H 2.739084 3.840410 4.309393 3.964939 4.806071 33 H 4.138074 4.493651 3.601889 5.471381 5.750681 34 H 2.892993 4.130120 4.760262 4.172764 5.125796 35 H 4.573128 3.844167 4.086317 5.594146 4.999557 36 H 3.385461 2.992913 5.344235 4.165919 3.840260 37 H 4.555324 4.623508 4.298513 5.515392 5.570460 38 H 4.028242 2.921367 4.919087 5.086810 4.241243 39 H 3.350485 1.084195 6.610220 3.867241 2.150578 40 H 2.153236 3.866448 8.647876 1.083359 3.410568 41 H 3.841984 2.166063 8.924246 3.399966 1.084112 42 H 3.673524 4.796423 7.078582 4.364076 5.360499 43 H 7.572300 8.335507 2.219037 8.912432 9.585644 44 H 5.780116 4.911281 7.940748 6.351338 5.550898 45 H 9.253186 9.552979 2.745353 10.620591 10.891496 46 H 7.335049 6.607433 2.664309 8.594660 7.969989 47 H 11.252825 11.181901 4.657736 12.619990 12.558915 48 H 9.759424 8.818157 4.628111 10.992009 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063311 8.846823 0.000000 24 C 7.786022 2.540563 9.801303 0.000000 25 C 2.087619 7.659418 5.630177 7.912490 0.000000 26 C 8.847616 3.033576 11.104908 1.402817 9.047170 27 C 7.918468 3.774906 9.755225 1.402566 7.686507 28 C 9.873885 4.416549 12.207276 2.425100 9.858116 29 C 9.047778 4.958020 10.988543 2.425083 8.621196 30 C 9.970253 5.223013 12.161124 2.804000 9.669428 31 C 11.190932 6.628981 13.430966 4.233474 10.738287 32 H 4.946817 4.215609 4.831423 5.688060 6.037824 33 H 3.207410 3.818869 6.134439 4.615532 3.868703 34 H 2.649753 4.587632 5.116980 6.016645 4.136121 35 H 6.394346 4.860310 5.746443 4.886339 6.514142 36 H 6.149227 5.780916 4.332969 6.391114 6.576132 37 H 7.005727 4.634505 5.942483 5.357872 7.589636 38 H 3.681413 5.662934 5.141184 5.599650 3.149105 39 H 4.699351 7.278289 3.375277 7.419472 4.306503 40 H 5.019330 8.504637 2.161953 9.976478 6.308735 41 H 5.786033 9.433600 2.144037 9.841822 5.563821 42 H 1.081225 6.933371 5.151049 8.176002 3.147224 43 H 7.604791 1.080540 9.817461 2.949981 8.465619 44 H 3.132855 8.480295 6.223482 8.477137 1.081300 45 H 9.022525 2.738775 11.351464 2.164044 9.449606 46 H 7.295176 4.034305 8.845751 2.145320 6.955670 47 H 10.738631 5.079314 13.199934 3.408909 10.783006 48 H 9.357024 5.899338 11.139332 3.408915 8.699887 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135811 8.077100 7.514723 8.391472 33 H 5.711236 4.899759 6.804189 6.136616 6.993271 34 H 7.054650 6.459505 8.268206 7.765164 8.588258 35 H 6.218227 4.678486 7.157654 5.863353 7.011505 36 H 7.681732 6.358332 8.739058 7.596709 8.708121 37 H 6.509755 5.556587 7.608119 6.806766 7.743833 38 H 6.931558 5.233693 7.778655 6.306036 7.511939 39 H 8.809197 7.014399 9.693003 8.088988 9.378338 40 H 11.146727 10.229912 12.381619 11.560009 12.577646 41 H 11.223114 9.490939 12.155837 10.570240 11.864574 42 H 9.169149 8.471519 10.276749 9.657568 10.504969 43 H 2.928295 4.320992 4.264206 5.322744 5.305434 44 H 9.610189 8.100012 10.308266 8.911099 9.992332 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308641 3.266091 0.000000 34 H 9.947901 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236410 4.734749 0.000000 36 H 9.986890 2.501908 4.709842 4.536119 1.776806 37 H 9.053687 2.480242 4.848699 4.879250 1.774771 38 H 8.676360 4.034271 2.581471 3.457317 3.469740 39 H 10.526380 4.294651 4.527794 4.586462 3.524155 40 H 13.934622 4.494937 6.149072 4.652556 6.469008 41 H 13.009053 5.783255 6.605272 6.127336 5.557045 42 H 11.772444 4.907612 3.594991 2.551402 6.828955 43 H 6.640987 5.149686 4.662026 5.370421 5.916746 44 H 10.962728 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844988 5.921230 7.079226 6.683525 46 H 4.601503 5.562981 4.407047 5.949237 3.821437 47 H 2.673087 8.957345 7.696092 9.110806 8.177093 48 H 2.675443 8.042476 6.624642 8.287358 6.081231 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810022 0.000000 39 H 3.128246 4.679205 2.436521 0.000000 40 H 4.977233 6.168501 6.063165 4.950504 0.000000 41 H 4.501196 6.270265 4.793162 2.503316 4.298256 42 H 6.415361 7.181844 4.510656 5.360604 4.650392 43 H 6.817139 5.595817 6.657949 8.339775 9.342870 44 H 7.260025 8.336292 3.674931 4.696779 7.128558 45 H 7.993395 6.720369 7.462413 9.316082 11.186731 46 H 5.525602 4.944546 4.318962 5.993794 9.470391 47 H 9.725531 8.521654 8.810697 10.751652 13.286372 48 H 7.841950 7.221253 6.389100 8.062062 11.900635 41 42 43 44 45 41 H 0.000000 42 H 6.239342 0.000000 43 H 10.478926 7.598379 0.000000 44 H 5.837697 4.163681 9.288342 0.000000 45 H 11.662563 9.220951 2.269541 10.095484 0.000000 46 H 8.469987 7.912966 4.787387 7.344879 4.295206 47 H 13.207952 11.094193 4.716703 11.239940 2.456075 48 H 10.513073 10.057314 6.343995 8.869074 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379541992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1279 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2405 726. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000106 -0.000000637 -0.000000614 2 9 0.000000145 -0.000000806 -0.000000316 3 9 -0.000000045 0.000000151 -0.000000179 4 8 -0.000000001 0.000000404 0.000000114 5 7 -0.000000285 -0.000000392 0.000000839 6 7 0.000000114 0.000000189 -0.000000390 7 7 0.000000128 0.000000218 0.000001164 8 7 0.000000098 -0.000000345 0.000001697 9 7 -0.000000100 0.000001046 0.000000158 10 6 0.000000008 -0.000000069 0.000000019 11 6 0.000000068 -0.000000130 -0.000000581 12 6 -0.000000014 -0.000000503 0.000000321 13 6 -0.000000056 0.000000018 -0.000000031 14 6 0.000000053 0.000000274 -0.000000897 15 6 0.000000084 -0.000000549 -0.000000426 16 6 0.000000078 -0.000000399 -0.000000111 17 6 -0.000000025 0.000000480 0.000000045 18 6 0.000000046 -0.000000250 -0.000000330 19 6 0.000000052 -0.000000336 -0.000000234 20 6 -0.000000084 0.000000524 -0.000000008 21 6 -0.000000151 -0.000000687 0.000001066 22 6 0.000000184 -0.000000939 -0.000000542 23 6 0.000000075 0.000000133 -0.000000111 24 6 0.000000057 0.000000031 -0.000000283 25 6 -0.000000549 -0.000000220 0.000001343 26 6 0.000000105 -0.000000203 -0.000000352 27 6 -0.000000013 0.000000506 -0.000000116 28 6 -0.000000009 0.000000067 -0.000000277 29 6 0.000000027 0.000000774 0.000000036 30 6 -0.000000013 0.000000554 -0.000000061 31 6 -0.000000179 0.000000774 0.000000101 32 1 0.000000100 -0.000000453 -0.000000654 33 1 0.000000010 -0.000000428 0.000000442 34 1 0.000000006 -0.000000840 0.000000251 35 1 0.000000061 0.000000626 -0.000000740 36 1 0.000000094 0.000000410 -0.000000906 37 1 0.000000155 0.000000205 -0.000001234 38 1 -0.000000078 0.000000471 0.000000541 39 1 -0.000000081 0.000000768 0.000000132 40 1 0.000000104 -0.000000664 -0.000000308 41 1 -0.000000073 0.000000885 0.000000048 42 1 -0.000000054 -0.000000993 0.000000941 43 1 0.000000136 -0.000001047 -0.000000601 44 1 -0.000000255 0.000000284 0.000001770 45 1 0.000000113 -0.000000608 -0.000000493 46 1 -0.000000059 0.000000683 -0.000000094 47 1 0.000000037 -0.000000132 -0.000000270 48 1 -0.000000120 0.000001155 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001770 RMS 0.000000499 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 0.000000045 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= 6.82D-12 DEPred=-1.79D-11 R=-3.81D-01 Trust test=-3.81D-01 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-4.61142105D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 -0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.008657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735712 2.573462 2 9 0 -3.567710 -1.080798 1.756224 3 9 0 -7.015168 -1.102655 -1.407323 4 8 0 -0.869542 0.254833 -1.276634 5 7 0 -2.101411 2.039942 0.701050 6 7 0 1.542116 -1.029967 0.243577 7 7 0 -1.792106 2.733222 -0.416298 8 7 0 -3.458181 3.759795 0.705533 9 7 0 8.625536 0.996978 -1.659488 10 6 0 -1.554068 -0.222830 -0.148145 11 6 0 -0.890935 -1.577609 0.259574 12 6 0 -1.412762 0.801642 1.002526 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803686 -2.531197 -0.935095 15 6 0 0.471256 -1.400489 0.875063 16 6 0 -3.968249 -0.876543 0.479099 17 6 0 -3.517118 -0.278016 -1.770391 18 6 0 2.642940 -0.980768 1.068929 19 6 0 -5.306171 -1.098200 0.197465 20 6 0 -4.851316 -0.488164 -2.104644 21 6 0 -3.097129 2.664163 1.351996 22 6 0 2.394491 -1.330955 2.373639 23 6 0 -5.726277 -0.895030 -1.109079 24 6 0 3.935802 -0.567073 0.504066 25 6 0 -2.635848 3.752548 -0.368698 26 6 0 5.120707 -0.612721 1.253606 27 6 0 3.993193 -0.111758 -0.821297 28 6 0 6.326435 -0.211337 0.702657 29 6 0 5.194617 0.291302 -1.382625 30 6 0 6.371500 0.245306 -0.622801 31 6 0 7.614125 0.659715 -1.195118 32 1 0 -1.539169 -2.019391 1.023185 33 1 0 -0.350881 1.020550 1.141924 34 1 0 -1.825743 0.413262 1.933562 35 1 0 -0.142108 -2.116930 -1.697050 36 1 0 -1.792072 -2.691359 -1.373489 37 1 0 -0.407293 -3.498350 -0.614843 38 1 0 -1.043316 1.214368 -1.337382 39 1 0 -2.808364 0.031738 -2.530127 40 1 0 -5.993341 -1.417630 0.971692 41 1 0 -5.213287 -0.341968 -3.116031 42 1 0 -3.514927 2.294124 2.278043 43 1 0 3.077211 -1.367810 3.210360 44 1 0 -2.648510 4.514067 -1.136251 45 1 0 5.108011 -0.972570 2.277364 46 1 0 3.076936 -0.078968 -1.400272 47 1 0 7.237936 -0.251495 1.289550 48 1 0 5.229507 0.643829 -2.408105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434414 0.000000 3 F 8.741259 4.679047 0.000000 4 O 4.623873 4.273435 6.295123 0.000000 5 N 5.083530 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329259 8.715381 3.126955 4.786325 7 N 5.943736 4.734910 6.555644 2.780956 1.350842 8 N 7.164152 4.954523 6.384336 4.786940 2.190602 9 N 9.356668 12.831971 15.783018 9.531729 11.033009 10 C 3.868397 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364775 2.391283 3.840160 12 C 3.680466 2.958960 6.389106 2.405964 1.448624 13 C 5.015973 2.373148 4.138110 2.419065 2.917140 14 C 3.915307 4.121491 6.391107 2.807658 5.025572 15 C 1.752094 4.146310 7.832275 3.027810 4.299472 16 C 5.225325 1.353957 3.590743 3.736922 3.469904 17 C 6.255216 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249364 9.971245 4.400671 5.636390 19 C 6.528646 2.335011 2.344363 4.866963 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671746 21 C 5.965242 3.795995 6.095391 4.204368 1.343442 22 C 1.713746 5.999302 10.143446 5.147149 5.862904 23 C 7.489787 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624599 11.129421 5.190160 6.579003 25 C 7.083938 5.361427 6.620437 4.022213 2.088780 26 C 4.709848 8.715521 12.433827 6.560325 7.713685 27 C 4.973597 8.046732 11.068393 4.897746 6.640147 28 C 6.084225 9.987996 13.536796 7.477767 8.723351 29 C 6.292200 9.408156 12.289125 6.065195 7.786621 30 C 6.770532 10.305639 13.477216 7.270508 8.761479 31 C 8.196128 11.695009 14.736594 8.493715 9.994604 32 H 2.772038 2.352292 6.060886 3.302977 4.110726 33 H 3.292272 3.891145 7.444419 2.589355 2.073134 34 H 3.408383 2.301763 6.355285 3.353323 2.059409 35 H 4.377549 4.973270 6.953535 2.516181 5.183564 36 H 4.786383 3.942321 5.459474 3.088768 5.175385 37 H 3.819864 4.631927 7.073287 3.839013 5.939216 38 H 5.213674 4.605513 6.405974 0.977035 2.440561 39 H 6.462998 4.493011 4.499416 2.319492 3.869518 40 H 6.929771 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754752 5.470592 42 H 5.868730 3.415433 6.113242 4.877756 2.132966 43 H 2.449011 6.808220 11.101776 6.192169 6.687865 44 H 8.019493 6.365050 7.119604 4.617956 3.129902 45 H 4.442810 8.692033 12.671437 7.061768 7.970932 46 H 4.898033 7.424180 10.143892 3.962499 5.976672 47 H 6.786612 10.847466 14.530953 8.518972 9.634335 48 H 7.114954 9.884685 12.409023 6.215300 8.084450 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939610 2.255696 0.000000 9 N 7.609533 10.634252 12.619139 0.000000 10 C 3.223549 2.977719 4.496189 10.363224 0.000000 11 C 2.493973 4.455579 5.939488 10.043630 1.562500 12 C 3.558385 2.426513 3.608685 10.387102 1.547111 13 C 4.667685 3.429263 4.403603 11.811609 1.535048 14 C 3.024193 5.381471 7.022435 10.093710 2.551651 15 C 1.297229 4.886511 6.488277 8.869277 2.556515 16 C 5.517529 4.309030 4.669805 12.910733 2.578574 17 C 5.497030 3.725156 4.736833 12.209911 2.547213 18 C 1.376749 5.972374 7.734900 6.866381 4.435156 19 C 6.848781 5.234993 5.222386 14.210224 3.868332 20 C 6.832544 4.752537 5.280443 13.565741 3.843193 21 C 6.033057 2.198800 1.322379 12.217586 3.600859 22 C 2.313937 6.467526 7.934236 7.778901 4.814401 23 C 7.394418 5.396467 5.486754 14.486448 4.333887 24 C 2.451910 6.674425 8.569327 5.396371 5.539184 25 C 6.379868 1.324081 1.352869 11.665250 4.125836 26 C 3.741734 7.859447 9.644511 4.833329 6.831511 27 C 2.825747 6.459692 8.534817 4.836368 5.589058 28 C 4.875512 8.708226 10.559763 3.510786 7.926306 29 C 4.210825 7.463984 9.553102 3.513664 6.879900 30 C 5.069505 8.536793 10.523247 2.592375 7.953557 31 C 6.464841 9.663497 11.654137 1.162900 9.269887 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931738 2.727349 4.165239 9.403432 2.158223 34 H 4.035025 3.302301 3.920739 11.067066 2.193609 35 H 2.790006 5.280795 7.162726 9.304269 2.824952 36 H 4.061026 5.508384 6.979659 11.054962 2.766180 37 H 3.260367 6.386675 7.983231 10.143532 3.501704 38 H 3.771065 1.927692 4.060082 9.676658 1.934087 39 H 5.267574 3.577579 4.978973 11.507553 2.704054 40 H 7.580471 6.066834 5.770929 15.048754 4.731673 41 H 7.576000 5.333839 5.874454 13.979532 4.713006 42 H 6.384537 3.228064 2.150396 12.828779 4.008293 43 H 3.357448 7.326757 8.676281 7.751874 5.834319 44 H 7.085308 2.103133 2.148642 11.821497 4.961084 45 H 4.105507 8.282531 9.911890 5.634794 7.129411 46 H 2.441784 5.708256 7.866274 5.657898 4.799449 47 H 5.843154 9.662304 11.438463 3.490120 8.908823 48 H 4.840441 7.591832 9.740632 3.495447 7.202459 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840870 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430589 5.906456 4.277753 2.220352 19 C 4.441621 4.406376 2.451469 4.858862 5.824875 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620230 6.122290 5.429754 22 C 3.914605 4.574178 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190300 6.526999 24 C 4.937444 5.543373 7.039905 5.328387 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169194 6.689521 8.337948 6.600712 4.730885 27 C 5.212649 5.777974 7.045878 5.373702 4.116128 28 C 7.358903 7.810968 9.438497 7.674803 5.977201 29 C 6.574465 7.043213 8.314340 6.644277 5.501768 30 C 7.539533 7.971570 9.434573 7.699986 6.305959 31 C 8.913910 9.291635 10.732738 9.006057 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112284 35 H 2.163328 4.173768 3.550876 1.090814 2.739575 36 H 2.172414 4.241507 2.706802 1.093046 3.441655 37 H 2.165124 4.702849 4.018023 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774720 3.745173 39 H 3.748195 3.875577 2.128540 3.623741 4.939889 40 H 5.154343 5.089973 3.427464 5.639893 6.465342 41 H 5.621765 5.719646 3.427543 5.384588 7.025904 42 H 5.094101 2.876377 3.923203 6.399907 5.613214 43 H 4.949479 5.453523 7.193321 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982858 45 H 6.358058 6.877029 8.610102 6.906328 4.863030 46 H 4.554669 5.167814 6.194163 4.614004 3.703125 47 H 8.300480 8.719292 10.425326 8.649495 6.876042 48 H 7.036413 7.468404 8.560271 6.974952 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638266 6.819230 0.000000 19 C 1.385093 2.783140 7.997599 0.000000 20 C 2.757965 1.391392 8.153410 2.424612 0.000000 21 C 3.749320 4.310697 6.805441 4.513112 4.996268 22 C 6.654340 7.295806 1.373546 8.005630 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797610 1.470274 9.262298 9.166517 25 C 4.891067 4.357387 7.234408 5.566050 5.089739 26 C 9.125710 9.157980 2.511752 10.491468 10.523051 27 C 8.103115 7.571868 2.480184 9.406865 8.945054 28 C 10.318575 10.149677 3.780782 11.677296 11.528212 29 C 9.422738 8.738925 3.760231 10.709525 10.101962 30 C 10.458639 9.968730 4.274034 11.783286 11.343960 31 C 11.803155 11.185474 5.703488 13.113489 12.551178 32 H 2.739080 3.840408 4.309393 3.964934 4.806067 33 H 4.138073 4.493651 3.601884 5.471379 5.750681 34 H 2.892990 4.130118 4.760256 4.172760 5.125794 35 H 4.573132 3.844174 4.086318 5.594152 4.999565 36 H 3.385466 2.992915 5.344236 4.165926 3.840264 37 H 4.555325 4.623511 4.298514 5.515394 5.570463 38 H 4.028243 2.921369 4.919089 5.086811 4.241246 39 H 3.350485 1.084195 6.610226 3.867241 2.150578 40 H 2.153236 3.866448 8.647870 1.083359 3.410568 41 H 3.841985 2.166063 8.924251 3.399966 1.084112 42 H 3.673531 4.796429 7.078573 4.364083 5.360505 43 H 7.572294 8.335509 2.219036 8.912425 9.585645 44 H 5.780116 4.911280 7.940748 6.351338 5.550897 45 H 9.253187 9.552987 2.745352 10.620590 10.891503 46 H 7.335038 6.607431 2.664310 8.594653 7.969991 47 H 11.252826 11.181910 4.657736 12.619991 12.558924 48 H 9.759415 8.818159 4.628111 10.992004 10.148718 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063315 8.846820 0.000000 24 C 7.786012 2.540563 9.801304 0.000000 25 C 2.087619 7.659421 5.630177 7.912486 0.000000 26 C 8.847625 3.033577 11.104911 1.402816 9.047187 27 C 7.918434 3.774905 9.755225 1.402566 7.686474 28 C 9.873889 4.416549 12.207280 2.425100 9.858129 29 C 9.047744 4.958018 10.988545 2.425083 8.621163 30 C 9.970237 5.223012 12.161128 2.803999 9.669417 31 C 11.190914 6.628980 13.430970 4.233473 10.738274 32 H 4.946820 4.215609 4.831418 5.688060 6.037824 33 H 3.207408 3.818870 6.134438 4.615524 3.868704 34 H 2.649754 4.587629 5.116976 6.016637 4.136121 35 H 6.394347 4.860309 5.746450 4.886340 6.514141 36 H 6.149232 5.780915 4.332975 6.391115 6.576131 37 H 7.005729 4.634504 5.942485 5.357874 7.589635 38 H 3.681413 5.662939 5.141187 5.599651 3.149105 39 H 4.699354 7.278294 3.375277 7.419480 4.306503 40 H 5.019334 8.504629 2.161953 9.976473 6.308736 41 H 5.786037 9.433603 2.144037 9.841830 5.563820 42 H 1.081225 6.933366 5.151055 8.175990 3.147224 43 H 7.604787 1.080540 9.817458 2.949981 8.465623 44 H 3.132855 8.480300 6.223481 8.477134 1.081300 45 H 9.022552 2.738777 11.351467 2.164044 9.449642 46 H 7.295123 4.034304 8.845751 2.145321 6.955614 47 H 10.738646 5.079315 13.199938 3.408909 10.783031 48 H 9.356975 5.899336 11.139334 3.408914 8.699835 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711246 4.899728 6.804194 6.136587 6.993259 34 H 7.054655 6.459482 8.268207 7.765142 8.588247 35 H 6.218219 4.678501 7.157648 5.863368 7.011509 36 H 7.681724 6.358345 8.739053 7.596721 8.708125 37 H 6.509743 5.556609 7.608111 6.806787 7.743840 38 H 6.931570 5.233678 7.778665 6.306022 7.511938 39 H 8.809208 7.014405 9.693015 8.088995 9.378348 40 H 11.146723 10.229906 12.381616 11.560003 12.577641 41 H 11.223122 9.490947 12.155847 10.570250 11.864585 42 H 9.169155 8.471484 10.276749 9.657533 10.504951 43 H 2.928297 4.320989 4.264207 5.322741 5.305432 44 H 9.610209 8.099980 10.308281 8.911066 9.992324 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308628 3.266093 0.000000 34 H 9.947888 2.613180 1.780647 0.000000 35 H 8.253535 3.059570 4.236406 4.734748 0.000000 36 H 9.986894 2.501909 4.709841 4.536120 1.776806 37 H 9.053694 2.480242 4.848697 4.879249 1.774771 38 H 8.676357 4.034271 2.581471 3.457316 3.469739 39 H 10.526390 4.294649 4.527796 4.586461 3.524162 40 H 13.934618 4.494932 6.149069 4.652551 6.469013 41 H 13.009065 5.783251 6.605272 6.127333 5.557054 42 H 11.772423 4.907616 3.594989 2.551402 6.828958 43 H 6.640985 5.149686 4.662028 5.370418 5.916745 44 H 10.962717 6.969926 4.761706 5.188189 7.111025 45 H 4.582913 6.844984 5.921254 7.079243 6.683508 46 H 4.601503 5.562985 4.406998 5.949201 3.821467 47 H 2.673087 8.957342 7.696106 9.110814 8.177082 48 H 2.675442 8.042479 6.624603 8.287327 6.081253 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810021 0.000000 39 H 3.128245 4.679207 2.436524 0.000000 40 H 4.977240 6.168503 6.063166 4.950504 0.000000 41 H 4.501199 6.270268 4.793165 2.503316 4.298257 42 H 6.415369 7.181848 4.510658 5.360609 4.650399 43 H 6.817139 5.595816 6.657954 8.339780 9.342861 44 H 7.260023 8.336291 3.674930 4.696778 7.128559 45 H 7.993379 6.720343 7.462434 9.316094 11.186728 46 H 5.525626 4.944585 4.318930 5.993796 9.470383 47 H 9.725521 8.521638 8.810713 10.751665 13.286369 48 H 7.841969 7.221284 6.389075 8.062067 11.900629 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478928 7.598372 0.000000 44 H 5.837696 4.163680 9.288347 0.000000 45 H 11.662571 9.220973 2.269547 10.095523 0.000000 46 H 8.469994 7.912915 4.787384 7.344822 4.295206 47 H 13.207963 11.094204 4.716705 11.239969 2.456076 48 H 10.513083 10.057266 6.343991 8.869020 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382849472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3543 236. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 -0.000001192 -0.000000643 2 9 0.000000071 -0.000000859 -0.000000144 3 9 0.000000021 0.000000166 -0.000000165 4 8 -0.000000137 0.000000475 0.000000205 5 7 0.000000019 -0.000000258 0.000000847 6 7 -0.000000134 -0.000000274 -0.000000332 7 7 -0.000000452 -0.000000146 0.000001057 8 7 -0.000000525 -0.000000520 0.000001383 9 7 -0.000000144 0.000001019 0.000000171 10 6 -0.000000031 -0.000000017 -0.000000001 11 6 0.000000094 -0.000000158 -0.000000428 12 6 -0.000000009 -0.000000373 0.000000413 13 6 0.000000005 0.000000011 -0.000000121 14 6 0.000000142 0.000000329 -0.000000869 15 6 0.000000228 -0.000000013 -0.000000634 16 6 0.000000047 -0.000000327 -0.000000406 17 6 0.000000022 0.000000460 0.000000149 18 6 -0.000000015 -0.000000256 -0.000000602 19 6 0.000000075 -0.000000352 -0.000000165 20 6 0.000000003 0.000000533 -0.000000006 21 6 0.000000066 -0.000000739 0.000001183 22 6 0.000000109 -0.000000612 -0.000000387 23 6 -0.000000029 0.000000104 -0.000000137 24 6 0.000000059 0.000000005 -0.000000324 25 6 0.000000237 0.000000203 0.000001597 26 6 0.000000137 -0.000000197 -0.000000295 27 6 -0.000000013 0.000000520 -0.000000210 28 6 0.000000087 0.000000109 -0.000000334 29 6 0.000000016 0.000000751 0.000000044 30 6 -0.000000021 0.000000552 -0.000000086 31 6 -0.000000144 0.000000804 0.000000103 32 1 0.000000174 -0.000000467 -0.000000687 33 1 -0.000000078 -0.000000444 0.000000415 34 1 0.000000063 -0.000000767 0.000000212 35 1 0.000000024 0.000000586 -0.000000718 36 1 0.000000108 0.000000415 -0.000000895 37 1 0.000000146 0.000000207 -0.000001255 38 1 -0.000000096 0.000000382 0.000000473 39 1 -0.000000096 0.000000795 0.000000141 40 1 0.000000080 -0.000000665 -0.000000319 41 1 -0.000000088 0.000000880 0.000000059 42 1 -0.000000060 -0.000001018 0.000000993 43 1 0.000000213 -0.000001019 -0.000000474 44 1 -0.000000284 0.000000299 0.000001769 45 1 0.000000089 -0.000000580 -0.000000420 46 1 -0.000000026 0.000000639 -0.000000051 47 1 0.000000009 -0.000000104 -0.000000262 48 1 -0.000000113 0.000001114 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001769 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000054 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= 1.36D-12 DEPred=-1.01D-11 R=-1.35D-01 Trust test=-1.35D-01 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-5.67686931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 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0.00001 0.00001 -0.00810 D29 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D30 -0.90413 0.00000 0.00000 -0.00000 -0.00000 -0.90413 D31 1.26065 -0.00000 0.00000 -0.00001 -0.00001 1.26064 D32 -2.97321 0.00000 0.00000 -0.00001 -0.00001 -2.97322 D33 -2.97437 0.00000 0.00000 -0.00000 -0.00000 -2.97438 D34 -0.80959 -0.00000 0.00000 -0.00001 -0.00001 -0.80960 D35 1.23973 -0.00000 0.00000 -0.00000 -0.00000 1.23973 D36 1.19204 -0.00000 0.00000 -0.00001 -0.00001 1.19203 D37 -2.92637 -0.00000 0.00000 -0.00001 -0.00001 -2.92637 D38 -0.87704 -0.00000 0.00000 -0.00001 -0.00001 -0.87705 D39 1.16463 -0.00000 0.00000 0.00000 0.00000 1.16463 D40 -0.91978 -0.00000 0.00000 0.00000 0.00000 -0.91978 D41 -3.01955 -0.00000 0.00000 0.00000 0.00000 -3.01955 D42 -3.06798 -0.00000 0.00000 -0.00000 -0.00000 -3.06798 D43 1.13079 -0.00000 0.00000 0.00000 0.00000 1.13079 D44 -0.96897 -0.00000 0.00000 0.00000 0.00000 -0.96897 D45 -0.96338 0.00000 0.00000 0.00000 0.00000 -0.96338 D46 -3.04780 0.00000 0.00000 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-3.13571 0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00000 -0.00000 0.01444 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00001 -0.00001 -3.12797 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13934 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.300384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735712 2.573462 2 9 0 -3.567720 -1.080807 1.756218 3 9 0 -7.015161 -1.102652 -1.407348 4 8 0 -0.869540 0.254844 -1.276622 5 7 0 -2.101418 2.039941 0.701067 6 7 0 1.542117 -1.029969 0.243576 7 7 0 -1.792110 2.733228 -0.416275 8 7 0 -3.458196 3.759788 0.705551 9 7 0 8.625538 0.996957 -1.659505 10 6 0 -1.554068 -0.222826 -0.148137 11 6 0 -0.890934 -1.577606 0.259577 12 6 0 -1.412768 0.801641 1.002540 13 6 0 -3.035295 -0.462271 -0.472183 14 6 0 -0.803685 -2.531190 -0.935096 15 6 0 0.471257 -1.400487 0.875064 16 6 0 -3.968252 -0.876546 0.479091 17 6 0 -3.517110 -0.278006 -1.770392 18 6 0 2.642942 -0.980766 1.068927 19 6 0 -5.306172 -1.098203 0.197449 20 6 0 -4.851305 -0.488154 -2.104654 21 6 0 -3.097143 2.664153 1.352011 22 6 0 2.394494 -1.330950 2.373639 23 6 0 -5.726271 -0.895027 -1.109095 24 6 0 3.935804 -0.567074 0.504062 25 6 0 -2.635854 3.752552 -0.368673 26 6 0 5.120703 -0.612680 1.253615 27 6 0 3.993201 -0.111804 -0.821316 28 6 0 6.326431 -0.211301 0.702662 29 6 0 5.194626 0.291250 -1.382648 30 6 0 6.371502 0.245295 -0.622812 31 6 0 7.614127 0.659699 -1.195132 32 1 0 -1.539167 -2.019391 1.023186 33 1 0 -0.350888 1.020550 1.141942 34 1 0 -1.825751 0.413255 1.933572 35 1 0 -0.142110 -2.116919 -1.697050 36 1 0 -1.792072 -2.691352 -1.373489 37 1 0 -0.407290 -3.498343 -0.614849 38 1 0 -1.043315 1.214379 -1.337366 39 1 0 -2.808353 0.031754 -2.530124 40 1 0 -5.993346 -1.417638 0.971671 41 1 0 -5.213272 -0.341954 -3.116042 42 1 0 -3.514946 2.294107 2.278053 43 1 0 3.077214 -1.367805 3.210360 44 1 0 -2.648514 4.514076 -1.136222 45 1 0 5.108002 -0.972489 2.277387 46 1 0 3.076949 -0.079045 -1.400300 47 1 0 7.237927 -0.251426 1.289565 48 1 0 5.229521 0.643742 -2.408140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434427 0.000000 3 F 8.741268 4.679046 0.000000 4 O 4.623867 4.273436 6.295121 0.000000 5 N 5.083529 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329269 8.715380 3.126953 4.786334 7 N 5.943732 4.734911 6.555644 2.780957 1.350842 8 N 7.164153 4.954519 6.384330 4.786939 2.190603 9 N 9.356669 12.831984 15.783011 9.531728 11.033028 10 C 3.868395 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391283 3.840161 12 C 3.680464 2.958962 6.389108 2.405963 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915308 4.121489 6.391101 2.807660 5.025572 15 C 1.752095 4.146319 7.832278 3.027806 4.299474 16 C 5.225333 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745426 3.672216 18 C 2.539673 6.249375 9.971246 4.400665 5.636395 19 C 6.528656 2.335011 2.344363 4.866963 4.513538 20 C 7.397163 4.111588 2.355019 4.134264 4.671746 21 C 5.965244 3.795992 6.095388 4.204367 1.343442 22 C 1.713746 5.999314 10.143450 5.147141 5.862902 23 C 7.489794 3.592197 1.339141 4.993807 5.003027 24 C 3.981609 7.624611 11.129419 5.190155 6.579012 25 C 7.083935 5.361426 6.620437 4.022213 2.088780 26 C 4.709848 8.715529 12.433825 6.560313 7.713673 27 C 4.973598 8.046749 11.068390 4.897753 6.640184 28 C 6.084225 9.988005 13.536792 7.477757 8.723344 29 C 6.292201 9.408173 12.289120 6.065201 7.786658 30 C 6.770533 10.305652 13.477211 7.270505 8.761495 31 C 8.196129 11.695022 14.736587 8.493713 9.994622 32 H 2.772039 2.352297 6.060893 3.302977 4.110725 33 H 3.292268 3.891149 7.444420 2.589354 2.073134 34 H 3.408385 2.301767 6.355289 3.353323 2.059409 35 H 4.377551 4.973268 6.953524 2.516183 5.183565 36 H 4.786384 3.942314 5.459466 3.088773 5.175385 37 H 3.819866 4.631927 7.073284 3.839014 5.939217 38 H 5.213669 4.605514 6.405972 0.977034 2.440562 39 H 6.462996 4.493011 4.499415 2.319490 3.869518 40 H 6.929784 2.571504 2.608266 5.839984 5.212982 41 H 8.352816 5.195446 2.597134 4.754750 5.470592 42 H 5.868734 3.415427 6.113236 4.877754 2.132966 43 H 2.449010 6.808234 11.101782 6.192161 6.687863 44 H 8.019489 6.365050 7.119603 4.617957 3.129902 45 H 4.442810 8.692037 12.671436 7.061751 7.970901 46 H 4.898035 7.424200 10.143890 3.962518 5.976732 47 H 6.786612 10.847471 14.530948 8.518957 9.634317 48 H 7.114955 9.884704 12.409017 6.215313 8.084504 6 7 8 9 10 6 N 0.000000 7 N 5.070910 0.000000 8 N 6.939620 2.255696 0.000000 9 N 7.609533 10.634268 12.619167 0.000000 10 C 3.223552 2.977720 4.496187 10.363228 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558394 2.426513 3.608685 10.387118 1.547112 13 C 4.667686 3.429263 4.403599 11.811609 1.535048 14 C 3.024189 5.381473 7.022432 10.093703 2.551651 15 C 1.297229 4.886511 6.488280 8.869277 2.556515 16 C 5.517533 4.309030 4.669800 12.910738 2.578575 17 C 5.497026 3.725156 4.736828 12.209903 2.547212 18 C 1.376750 5.972375 7.734907 6.866381 4.435156 19 C 6.848784 5.234993 5.222380 14.210226 3.868332 20 C 6.832540 4.752536 5.280437 13.565730 3.843193 21 C 6.033067 2.198800 1.322379 12.217611 3.600857 22 C 2.313937 6.467520 7.934236 7.778902 4.814399 23 C 7.394417 5.396467 5.486748 14.486442 4.333887 24 C 2.451910 6.674430 8.569339 5.396371 5.539185 25 C 6.379875 1.324081 1.352869 11.665270 4.125836 26 C 3.741736 7.859429 9.644499 4.833329 6.831506 27 C 2.825745 6.459728 8.534862 4.836368 5.589069 28 C 4.875514 8.708213 10.559758 3.510786 7.926302 29 C 4.210824 7.464021 9.553149 3.513664 6.879910 30 C 5.069505 8.536805 10.523269 2.592375 7.953560 31 C 6.464841 9.663511 11.654162 1.162900 9.269890 32 H 3.328823 4.972265 6.097743 10.936929 2.144730 33 H 2.931750 2.727348 4.165240 9.403451 2.158223 34 H 4.035036 3.302301 3.920739 11.067084 2.193610 35 H 2.790003 5.280797 7.162724 9.304262 2.824952 36 H 4.061024 5.508387 6.979655 11.054955 2.766181 37 H 3.260361 6.386677 7.983229 10.143521 3.501704 38 H 3.771066 1.927694 4.060082 9.676661 1.934087 39 H 5.267566 3.577579 4.978968 11.507539 2.704053 40 H 7.580476 6.066834 5.770923 15.048759 4.731674 41 H 7.575994 5.333838 5.874448 13.979515 4.713006 42 H 6.384549 3.228064 2.150396 12.828808 4.008290 43 H 3.357448 7.326751 8.676282 7.751876 5.834317 44 H 7.085314 2.103133 2.148642 11.821515 4.961085 45 H 4.105511 8.282494 9.911855 5.634793 7.129400 46 H 2.441781 5.708320 7.866344 5.657898 4.799469 47 H 5.843156 9.662278 11.438442 3.490120 8.908815 48 H 4.840439 7.591889 9.740700 3.495447 7.202474 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078115 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840866 4.487822 17 C 3.564623 3.644591 1.396942 3.624532 4.915839 18 C 3.674173 4.430594 5.906456 4.277752 2.220352 19 C 4.441623 4.406378 2.451469 4.858857 5.824880 20 C 4.739307 4.810588 2.442033 4.682424 6.167718 21 C 4.904416 2.535390 3.620226 6.122287 5.429757 22 C 3.914605 4.574178 6.191600 4.755697 2.439139 23 C 5.071456 5.093525 2.798980 5.190295 6.527001 24 C 4.937444 5.543382 7.039905 5.328385 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144496 26 C 6.169196 6.689514 8.337943 6.600721 4.730887 27 C 5.212647 5.778005 7.045884 5.373685 4.116127 28 C 7.358904 7.810965 9.438493 7.674809 5.977202 29 C 6.574463 7.043243 8.314345 6.644261 5.501768 30 C 7.539533 7.971584 9.434573 7.699980 6.305959 31 C 8.913909 9.291650 10.732738 9.006051 7.716908 32 H 1.094751 2.823938 2.626624 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139319 2.570713 34 H 2.763996 1.090055 2.831466 4.235993 3.112290 35 H 2.163328 4.173770 3.550870 1.090814 2.739574 36 H 2.172414 4.241507 2.706798 1.093046 3.441654 37 H 2.165124 4.702850 4.018021 1.093194 2.718949 38 H 3.220035 2.404580 2.743661 3.774722 3.745171 39 H 3.748194 3.875576 2.128540 3.623739 4.939885 40 H 5.154346 5.089975 3.427464 5.639888 6.465348 41 H 5.621765 5.719646 3.427543 5.384583 7.025901 42 H 5.094099 2.876376 3.923198 6.399902 5.613218 43 H 4.949479 5.453523 7.193322 5.796520 3.499384 44 H 6.491990 4.459096 5.035333 7.285576 6.982858 45 H 6.358062 6.877006 8.610095 6.906348 4.863033 46 H 4.554665 5.167863 6.194173 4.613973 3.703123 47 H 8.300482 8.719281 10.425320 8.649506 6.876043 48 H 7.036410 7.468445 8.560278 6.974928 6.131832 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638272 6.819226 0.000000 19 C 1.385093 2.783140 7.997604 0.000000 20 C 2.757965 1.391392 8.153406 2.424611 0.000000 21 C 3.749316 4.310693 6.805450 4.513108 4.996264 22 C 6.654346 7.295803 1.373546 8.005637 8.559615 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910152 7.797604 1.470274 9.262302 9.166511 25 C 4.891066 4.357387 7.234410 5.566050 5.089739 26 C 9.125712 9.157971 2.511752 10.491470 10.523043 27 C 8.103124 7.571865 2.480184 9.406870 8.945049 28 C 10.318577 10.149667 3.780783 11.677297 11.528203 29 C 9.422746 8.738920 3.760231 10.709530 10.101955 30 C 10.458644 9.968722 4.274034 11.783288 11.343950 31 C 11.803160 11.185466 5.703488 13.113490 12.551168 32 H 2.739085 3.840412 4.309393 3.964941 4.806073 33 H 4.138074 4.493650 3.601891 5.471381 5.750680 34 H 2.892994 4.130120 4.760265 4.172764 5.125796 35 H 4.573126 3.844165 4.086317 5.594144 4.999554 36 H 3.385459 2.992913 5.344235 4.165917 3.840259 37 H 4.555324 4.623509 4.298512 5.515391 5.570460 38 H 4.028242 2.921367 4.919085 5.086810 4.241243 39 H 3.350484 1.084195 6.610218 3.867241 2.150578 40 H 2.153236 3.866448 8.647878 1.083359 3.410568 41 H 3.841984 2.166063 8.924244 3.399966 1.084112 42 H 3.673525 4.796423 7.078585 4.364077 5.360499 43 H 7.572302 8.335506 2.219037 8.912434 9.585644 44 H 5.780116 4.911280 7.940748 6.351338 5.550897 45 H 9.253186 9.552977 2.745353 10.620591 10.891495 46 H 7.335051 6.607432 2.664309 8.594661 7.969988 47 H 11.252826 11.181899 4.657736 12.619990 12.558913 48 H 9.759426 8.818156 4.628111 10.992010 10.148712 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063311 8.846824 0.000000 24 C 7.786026 2.540563 9.801303 0.000000 25 C 2.087619 7.659417 5.630177 7.912492 0.000000 26 C 8.847616 3.033576 11.104908 1.402817 9.047168 27 C 7.918476 3.774906 9.755225 1.402566 7.686515 28 C 9.873887 4.416549 12.207276 2.425100 9.858116 29 C 9.047787 4.958020 10.988543 2.425083 8.621204 30 C 9.970258 5.223013 12.161124 2.803999 9.669432 31 C 11.190938 6.628981 13.430965 4.233473 10.738291 32 H 4.946817 4.215609 4.831425 5.688060 6.037824 33 H 3.207410 3.818868 6.134439 4.615536 3.868703 34 H 2.649753 4.587633 5.116980 6.016649 4.136121 35 H 6.394345 4.860310 5.746440 4.886338 6.514142 36 H 6.149227 5.780916 4.332968 6.391113 6.576133 37 H 7.005727 4.634506 5.942482 5.357870 7.589636 38 H 3.681413 5.662931 5.141185 5.599649 3.149106 39 H 4.699351 7.278287 3.375277 7.419470 4.306503 40 H 5.019330 8.504639 2.161953 9.976480 6.308735 41 H 5.786033 9.433600 2.144037 9.841820 5.563820 42 H 1.081225 6.933372 5.151049 8.176006 3.147224 43 H 7.604790 1.080540 9.817463 2.949982 8.465618 44 H 3.132855 8.480293 6.223481 8.477138 1.081300 45 H 9.022521 2.738774 11.351464 2.164044 9.449601 46 H 7.295187 4.034306 8.845751 2.145320 6.955682 47 H 10.738630 5.079314 13.199933 3.408909 10.783003 48 H 9.357036 5.899338 11.139331 3.408914 8.699899 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810712 6.135811 8.077100 7.514723 8.391472 33 H 5.711237 4.899767 6.804191 6.136624 6.993276 34 H 7.054652 6.459512 8.268209 7.765171 8.588263 35 H 6.218228 4.678482 7.157655 5.863350 7.011504 36 H 7.681733 6.358329 8.739059 7.596706 8.708120 37 H 6.509756 5.556582 7.608119 6.806761 7.743831 38 H 6.931555 5.233696 7.778653 6.306039 7.511939 39 H 8.809194 7.014397 9.693000 8.088986 9.378335 40 H 11.146728 10.229914 12.381620 11.560010 12.577647 41 H 11.223111 9.490937 12.155834 10.570238 11.864571 42 H 9.169150 8.471527 10.276752 9.657577 10.504975 43 H 2.928295 4.320993 4.264206 5.322745 5.305434 44 H 9.610186 8.100019 10.308265 8.911107 9.992336 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400553 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308646 3.266091 0.000000 34 H 9.947906 2.613178 1.780647 0.000000 35 H 8.253529 3.059570 4.236411 4.734749 0.000000 36 H 9.986888 2.501908 4.709842 4.536119 1.776806 37 H 9.053683 2.480243 4.848699 4.879250 1.774771 38 H 8.676360 4.034271 2.581471 3.457317 3.469740 39 H 10.526377 4.294652 4.527793 4.586462 3.524154 40 H 13.934622 4.494939 6.149072 4.652556 6.469006 41 H 13.009050 5.783256 6.605271 6.127335 5.557043 42 H 11.772450 4.907612 3.594991 2.551401 6.828955 43 H 6.640987 5.149686 4.662025 5.370422 5.916747 44 H 10.962733 6.969927 4.761705 5.188189 7.111026 45 H 4.582913 6.844989 5.921227 7.079225 6.683528 46 H 4.601502 5.562981 4.407059 5.949246 3.821431 47 H 2.673087 8.957345 7.696092 9.110807 8.177095 48 H 2.675442 8.042475 6.624653 8.287366 6.081226 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977019 4.810022 0.000000 39 H 3.128248 4.679205 2.436520 0.000000 40 H 4.977231 6.168500 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793161 2.503316 4.298257 42 H 6.415361 7.181844 4.510657 5.360604 4.650393 43 H 6.817140 5.595818 6.657946 8.339773 9.342873 44 H 7.260026 8.336293 3.674932 4.696778 7.128558 45 H 7.993397 6.720373 7.462408 9.316079 11.186733 46 H 5.525598 4.944538 4.318968 5.993793 9.470392 47 H 9.725532 8.521655 8.810694 10.751649 13.286373 48 H 7.841946 7.221246 6.389104 8.062060 11.900636 41 42 43 44 45 41 H 0.000000 42 H 6.239342 0.000000 43 H 10.478926 7.598380 0.000000 44 H 5.837696 4.163681 9.288340 0.000000 45 H 11.662561 9.220948 2.269540 10.095477 0.000000 46 H 8.469985 7.912977 4.787388 7.344891 4.295206 47 H 13.207949 11.094193 4.716703 11.239936 2.456075 48 H 10.513070 10.057326 6.343995 8.869087 4.957936 46 47 48 46 H 0.000000 47 H 4.957703 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379264708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000132 -0.000000625 -0.000000637 2 9 0.000000133 -0.000000796 -0.000000406 3 9 -0.000000003 0.000000157 -0.000000168 4 8 0.000000022 0.000000382 0.000000074 5 7 -0.000000228 -0.000000443 0.000000805 6 7 0.000000293 0.000000249 -0.000000435 7 7 0.000000165 0.000000261 0.000001118 8 7 0.000000137 -0.000000327 0.000001677 9 7 -0.000000004 0.000001078 0.000000114 10 6 0.000000064 -0.000000039 0.000000014 11 6 0.000000065 -0.000000131 -0.000000601 12 6 -0.000000035 -0.000000508 0.000000334 13 6 0.000000010 0.000000037 0.000000012 14 6 0.000000056 0.000000254 -0.000000888 15 6 -0.000000065 -0.000000614 -0.000000313 16 6 0.000000041 -0.000000454 0.000000134 17 6 -0.000000107 0.000000486 -0.000000096 18 6 0.000000153 -0.000000266 -0.000000223 19 6 0.000000064 -0.000000335 -0.000000231 20 6 -0.000000103 0.000000517 -0.000000003 21 6 -0.000000231 -0.000000610 0.000001058 22 6 0.000000196 -0.000000907 -0.000000649 23 6 0.000000048 0.000000140 -0.000000171 24 6 0.000000018 0.000000013 -0.000000240 25 6 -0.000000611 -0.000000249 0.000001396 26 6 0.000000003 -0.000000228 -0.000000351 27 6 -0.000000035 0.000000481 -0.000000045 28 6 -0.000000025 0.000000021 -0.000000150 29 6 -0.000000071 0.000000777 -0.000000025 30 6 0.000000016 0.000000568 -0.000000084 31 6 -0.000000165 0.000000778 0.000000095 32 1 0.000000068 -0.000000446 -0.000000646 33 1 0.000000031 -0.000000442 0.000000433 34 1 -0.000000004 -0.000000861 0.000000264 35 1 0.000000080 0.000000646 -0.000000757 36 1 0.000000068 0.000000410 -0.000000912 37 1 0.000000155 0.000000202 -0.000001221 38 1 -0.000000107 0.000000487 0.000000567 39 1 -0.000000060 0.000000775 0.000000115 40 1 0.000000105 -0.000000662 -0.000000314 41 1 -0.000000065 0.000000883 0.000000066 42 1 -0.000000060 -0.000001011 0.000000970 43 1 0.000000093 -0.000001043 -0.000000652 44 1 -0.000000244 0.000000263 0.000001779 45 1 0.000000120 -0.000000592 -0.000000535 46 1 -0.000000064 0.000000687 -0.000000105 47 1 0.000000065 -0.000000129 -0.000000266 48 1 -0.000000112 0.000001168 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001779 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000057 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 1.18D-11 DEPred=-1.30D-11 R=-9.09D-01 Trust test=-9.09D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.93646381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 -0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 -0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 -0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 -0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00001 -0.00001 0.00645 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13224 D5 -2.78680 0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D10 -0.99325 0.00000 0.00000 0.00000 0.00000 -0.99324 D11 1.09056 -0.00000 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0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.270455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741261 -1.735713 2.573461 2 9 0 -3.567709 -1.080799 1.756224 3 9 0 -7.015169 -1.102655 -1.407321 4 8 0 -0.869543 0.254833 -1.276635 5 7 0 -2.101411 2.039942 0.701050 6 7 0 1.542116 -1.029967 0.243577 7 7 0 -1.792106 2.733223 -0.416299 8 7 0 -3.458180 3.759796 0.705534 9 7 0 8.625536 0.996977 -1.659487 10 6 0 -1.554068 -0.222830 -0.148145 11 6 0 -0.890935 -1.577609 0.259573 12 6 0 -1.412762 0.801642 1.002526 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803686 -2.531196 -0.935097 15 6 0 0.471256 -1.400489 0.875063 16 6 0 -3.968248 -0.876543 0.479099 17 6 0 -3.517118 -0.278015 -1.770391 18 6 0 2.642940 -0.980768 1.068929 19 6 0 -5.306170 -1.098200 0.197466 20 6 0 -4.851316 -0.488163 -2.104643 21 6 0 -3.097128 2.664163 1.351997 22 6 0 2.394491 -1.330956 2.373639 23 6 0 -5.726277 -0.895030 -1.109078 24 6 0 3.935802 -0.567073 0.504066 25 6 0 -2.635848 3.752548 -0.368697 26 6 0 5.120707 -0.612719 1.253608 27 6 0 3.993194 -0.111760 -0.821297 28 6 0 6.326435 -0.211335 0.702659 29 6 0 5.194618 0.291299 -1.382626 30 6 0 6.371500 0.245305 -0.622801 31 6 0 7.614125 0.659715 -1.195117 32 1 0 -1.539169 -2.019391 1.023184 33 1 0 -0.350881 1.020549 1.141924 34 1 0 -1.825743 0.413261 1.933561 35 1 0 -0.142108 -2.116930 -1.697051 36 1 0 -1.792072 -2.691358 -1.373490 37 1 0 -0.407293 -3.498350 -0.614845 38 1 0 -1.043317 1.214369 -1.337382 39 1 0 -2.808365 0.031739 -2.530128 40 1 0 -5.993341 -1.417631 0.971693 41 1 0 -5.213288 -0.341968 -3.116030 42 1 0 -3.514926 2.294124 2.278044 43 1 0 3.077211 -1.367811 3.210360 44 1 0 -2.648510 4.514068 -1.136251 45 1 0 5.108010 -0.972566 2.277366 46 1 0 3.076937 -0.078972 -1.400273 47 1 0 7.237935 -0.251491 1.289552 48 1 0 5.229509 0.643825 -2.408106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434412 0.000000 3 F 8.741258 4.679047 0.000000 4 O 4.623873 4.273435 6.295123 0.000000 5 N 5.083530 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329258 8.715381 3.126956 4.786326 7 N 5.943736 4.734911 6.555644 2.780956 1.350842 8 N 7.164152 4.954524 6.384337 4.786941 2.190603 9 N 9.356668 12.831970 15.783019 9.531730 11.033010 10 C 3.868396 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364775 2.391284 3.840160 12 C 3.680465 2.958960 6.389106 2.405964 1.448624 13 C 5.015972 2.373148 4.138110 2.419065 2.917140 14 C 3.915307 4.121490 6.391107 2.807658 5.025572 15 C 1.752094 4.146309 7.832275 3.027810 4.299472 16 C 5.225324 1.353957 3.590743 3.736923 3.469904 17 C 6.255216 3.617185 3.612230 2.745429 3.672216 18 C 2.539673 6.249363 9.971245 4.400672 5.636390 19 C 6.528645 2.335011 2.344363 4.866963 4.513537 20 C 7.397159 4.111588 2.355019 4.134267 4.671746 21 C 5.965242 3.795996 6.095392 4.204368 1.343442 22 C 1.713746 5.999301 10.143445 5.147149 5.862904 23 C 7.489786 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624598 11.129422 5.190161 6.579003 25 C 7.083938 5.361427 6.620437 4.022213 2.088780 26 C 4.709848 8.715520 12.433827 6.560325 7.713684 27 C 4.973597 8.046732 11.068394 4.897747 6.640148 28 C 6.084225 9.987995 13.536796 7.477768 8.723350 29 C 6.292200 9.408156 12.289126 6.065197 7.786623 30 C 6.770532 10.305638 13.477217 7.270508 8.761479 31 C 8.196128 11.695008 14.736595 8.493715 9.994605 32 H 2.772038 2.352291 6.060885 3.302977 4.110726 33 H 3.292272 3.891145 7.444419 2.589355 2.073134 34 H 3.408383 2.301762 6.355284 3.353323 2.059409 35 H 4.377549 4.973270 6.953536 2.516182 5.183564 36 H 4.786383 3.942321 5.459475 3.088767 5.175385 37 H 3.819864 4.631926 7.073287 3.839013 5.939216 38 H 5.213674 4.605513 6.405974 0.977035 2.440561 39 H 6.462998 4.493011 4.499416 2.319493 3.869518 40 H 6.929769 2.571504 2.608266 5.839984 5.212981 41 H 8.352813 5.195446 2.597134 4.754752 5.470592 42 H 5.868729 3.415434 6.113242 4.877756 2.132966 43 H 2.449011 6.808219 11.101776 6.192170 6.687865 44 H 8.019493 6.365050 7.119604 4.617956 3.129902 45 H 4.442810 8.692031 12.671437 7.061768 7.970930 46 H 4.898033 7.424180 10.143894 3.962501 5.976675 47 H 6.786612 10.847464 14.530953 8.518972 9.634334 48 H 7.114954 9.884685 12.409024 6.215301 8.084453 6 7 8 9 10 6 N 0.000000 7 N 5.070904 0.000000 8 N 6.939610 2.255696 0.000000 9 N 7.609533 10.634253 12.619140 0.000000 10 C 3.223550 2.977719 4.496189 10.363224 0.000000 11 C 2.493974 4.455579 5.939488 10.043630 1.562500 12 C 3.558385 2.426513 3.608685 10.387102 1.547111 13 C 4.667686 3.429263 4.403603 11.811609 1.535048 14 C 3.024193 5.381471 7.022435 10.093710 2.551651 15 C 1.297229 4.886511 6.488277 8.869277 2.556516 16 C 5.517529 4.309030 4.669805 12.910733 2.578574 17 C 5.497031 3.725156 4.736834 12.209913 2.547213 18 C 1.376749 5.972375 7.734899 6.866381 4.435157 19 C 6.848781 5.234993 5.222387 14.210225 3.868332 20 C 6.832545 4.752537 5.280443 13.565742 3.843193 21 C 6.033057 2.198800 1.322379 12.217586 3.600859 22 C 2.313937 6.467526 7.934235 7.778901 4.814401 23 C 7.394418 5.396467 5.486755 14.486448 4.333887 24 C 2.451910 6.674426 8.569327 5.396371 5.539184 25 C 6.379868 1.324081 1.352869 11.665251 4.125836 26 C 3.741734 7.859446 9.644510 4.833329 6.831511 27 C 2.825746 6.459694 8.534819 4.836368 5.589059 28 C 4.875512 8.708225 10.559762 3.510786 7.926305 29 C 4.210825 7.463986 9.553104 3.513664 6.879900 30 C 5.069505 8.536793 10.523247 2.592375 7.953557 31 C 6.464840 9.663497 11.654138 1.162900 9.269887 32 H 3.328823 4.972265 6.097745 10.936930 2.144729 33 H 2.931737 2.727349 4.165239 9.403432 2.158223 34 H 4.035025 3.302301 3.920739 11.067066 2.193609 35 H 2.790006 5.280795 7.162726 9.304268 2.824952 36 H 4.061027 5.508384 6.979659 11.054962 2.766180 37 H 3.260367 6.386675 7.983231 10.143532 3.501704 38 H 3.771066 1.927692 4.060082 9.676659 1.934086 39 H 5.267575 3.577579 4.978973 11.507554 2.704054 40 H 7.580471 6.066834 5.770929 15.048754 4.731673 41 H 7.576001 5.333839 5.874455 13.979533 4.713006 42 H 6.384537 3.228064 2.150396 12.828779 4.008293 43 H 3.357448 7.326757 8.676280 7.751874 5.834319 44 H 7.085308 2.103133 2.148642 11.821499 4.961084 45 H 4.105508 8.282530 9.911888 5.634794 7.129410 46 H 2.441784 5.708259 7.866277 5.657898 4.799451 47 H 5.843154 9.662302 11.438461 3.490120 8.908822 48 H 4.840440 7.591835 9.740635 3.495447 7.202459 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078119 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163786 3.101740 1.395333 3.840870 4.487817 17 C 3.564623 3.644591 1.396942 3.624536 4.915841 18 C 3.674173 4.430589 5.906456 4.277753 2.220352 19 C 4.441621 4.406376 2.451469 4.858862 5.824875 20 C 4.739307 4.810588 2.442033 4.682429 6.167719 21 C 4.904417 2.535390 3.620230 6.122290 5.429753 22 C 3.914605 4.574178 6.191599 4.755696 2.439139 23 C 5.071455 5.093523 2.798980 5.190300 6.526999 24 C 4.937444 5.543373 7.039905 5.328388 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144496 26 C 6.169194 6.689520 8.337948 6.600713 4.730885 27 C 5.212649 5.777975 7.045879 5.373702 4.116128 28 C 7.358903 7.810967 9.438497 7.674804 5.977201 29 C 6.574465 7.043214 8.314341 6.644276 5.501768 30 C 7.539533 7.971570 9.434573 7.699986 6.305959 31 C 8.913910 9.291635 10.732738 9.006057 7.716908 32 H 1.094751 2.823939 2.626619 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763994 1.090055 2.831464 4.235992 3.112284 35 H 2.163328 4.173768 3.550877 1.090814 2.739574 36 H 2.172414 4.241507 2.706802 1.093046 3.441655 37 H 2.165124 4.702849 4.018023 1.093194 2.718950 38 H 3.220035 2.404579 2.743662 3.774721 3.745173 39 H 3.748196 3.875577 2.128540 3.623741 4.939890 40 H 5.154343 5.089973 3.427464 5.639893 6.465341 41 H 5.621765 5.719645 3.427543 5.384588 7.025904 42 H 5.094102 2.876377 3.923203 6.399907 5.613214 43 H 4.949479 5.453523 7.193321 5.796519 3.499383 44 H 6.491989 4.459096 5.035332 7.285574 6.982858 45 H 6.358058 6.877027 8.610102 6.906329 4.863030 46 H 4.554669 5.167816 6.194164 4.614003 3.703125 47 H 8.300480 8.719291 10.425326 8.649496 6.876042 48 H 7.036413 7.468405 8.560272 6.974951 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638266 6.819231 0.000000 19 C 1.385093 2.783140 7.997599 0.000000 20 C 2.757965 1.391392 8.153410 2.424612 0.000000 21 C 3.749320 4.310697 6.805441 4.513112 4.996269 22 C 6.654339 7.295806 1.373546 8.005629 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910146 7.797611 1.470274 9.262298 9.166518 25 C 4.891067 4.357387 7.234408 5.566050 5.089739 26 C 9.125710 9.157981 2.511752 10.491468 10.523051 27 C 8.103116 7.571869 2.480184 9.406865 8.945055 28 C 10.318574 10.149677 3.780782 11.677296 11.528213 29 C 9.422738 8.738926 3.760231 10.709526 10.101964 30 C 10.458639 9.968731 4.274034 11.783286 11.343961 31 C 11.803155 11.185476 5.703488 13.113489 12.551179 32 H 2.739079 3.840407 4.309393 3.964934 4.806067 33 H 4.138072 4.493651 3.601884 5.471379 5.750681 34 H 2.892989 4.130118 4.760256 4.172759 5.125793 35 H 4.573132 3.844175 4.086318 5.594153 4.999566 36 H 3.385466 2.992915 5.344236 4.165926 3.840264 37 H 4.555325 4.623511 4.298515 5.515393 5.570463 38 H 4.028243 2.921370 4.919090 5.086811 4.241246 39 H 3.350485 1.084195 6.610227 3.867241 2.150578 40 H 2.153236 3.866448 8.647869 1.083359 3.410568 41 H 3.841985 2.166063 8.924251 3.399966 1.084112 42 H 3.673532 4.796429 7.078573 4.364083 5.360505 43 H 7.572293 8.335509 2.219036 8.912424 9.585645 44 H 5.780117 4.911280 7.940748 6.351339 5.550897 45 H 9.253186 9.552988 2.745352 10.620589 10.891503 46 H 7.335039 6.607433 2.664310 8.594654 7.969992 47 H 11.252825 11.181911 4.657736 12.619990 12.558924 48 H 9.759416 8.818160 4.628111 10.992005 10.148720 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063315 8.846820 0.000000 24 C 7.786012 2.540563 9.801304 0.000000 25 C 2.087619 7.659421 5.630177 7.912486 0.000000 26 C 8.847624 3.033577 11.104911 1.402816 9.047186 27 C 7.918435 3.774905 9.755226 1.402566 7.686477 28 C 9.873888 4.416549 12.207280 2.425100 9.858128 29 C 9.047745 4.958018 10.988546 2.425083 8.621165 30 C 9.970237 5.223012 12.161128 2.803999 9.669418 31 C 11.190914 6.628980 13.430971 4.233473 10.738275 32 H 4.946820 4.215609 4.831418 5.688060 6.037824 33 H 3.207408 3.818870 6.134438 4.615524 3.868704 34 H 2.649754 4.587629 5.116976 6.016636 4.136121 35 H 6.394348 4.860309 5.746451 4.886340 6.514141 36 H 6.149232 5.780916 4.332976 6.391115 6.576131 37 H 7.005729 4.634504 5.942485 5.357875 7.589635 38 H 3.681413 5.662939 5.141187 5.599651 3.149105 39 H 4.699354 7.278295 3.375277 7.419482 4.306503 40 H 5.019334 8.504627 2.161953 9.976473 6.308736 41 H 5.786037 9.433603 2.144037 9.841831 5.563820 42 H 1.081225 6.933365 5.151055 8.175989 3.147224 43 H 7.604787 1.080540 9.817457 2.949981 8.465623 44 H 3.132855 8.480300 6.223482 8.477134 1.081300 45 H 9.022549 2.738776 11.351466 2.164044 9.449640 46 H 7.295126 4.034304 8.845752 2.145321 6.955617 47 H 10.738644 5.079315 13.199938 3.408909 10.783029 48 H 9.356977 5.899336 11.139335 3.408914 8.699838 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711245 4.899730 6.804193 6.136588 6.993259 34 H 7.054654 6.459483 8.268206 7.765142 8.588247 35 H 6.218219 4.678501 7.157649 5.863367 7.011509 36 H 7.681725 6.358344 8.739054 7.596721 8.708125 37 H 6.509744 5.556608 7.608112 6.806786 7.743840 38 H 6.931570 5.233679 7.778665 6.306024 7.511939 39 H 8.809209 7.014406 9.693016 8.088997 9.378349 40 H 11.146722 10.229906 12.381615 11.560003 12.577641 41 H 11.223123 9.490949 12.155848 10.570252 11.864586 42 H 9.169153 8.471485 10.276748 9.657534 10.504950 43 H 2.928297 4.320989 4.264207 5.322742 5.305432 44 H 9.610208 8.099982 10.308281 8.911068 9.992325 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308628 3.266093 0.000000 34 H 9.947888 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236406 4.734748 0.000000 36 H 9.986894 2.501909 4.709840 4.536120 1.776806 37 H 9.053694 2.480242 4.848697 4.879249 1.774771 38 H 8.676358 4.034271 2.581471 3.457316 3.469739 39 H 10.526391 4.294649 4.527796 4.586461 3.524163 40 H 13.934617 4.494932 6.149069 4.652551 6.469014 41 H 13.009067 5.783251 6.605273 6.127333 5.557055 42 H 11.772422 4.907616 3.594988 2.551402 6.828959 43 H 6.640985 5.149686 4.662028 5.370418 5.916745 44 H 10.962718 6.969926 4.761706 5.188189 7.111025 45 H 4.582913 6.844984 5.921253 7.079241 6.683509 46 H 4.601502 5.562985 4.407000 5.949203 3.821465 47 H 2.673087 8.957342 7.696104 9.110813 8.177083 48 H 2.675442 8.042479 6.624604 8.287328 6.081252 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810021 0.000000 39 H 3.128245 4.679207 2.436524 0.000000 40 H 4.977241 6.168502 6.063166 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415369 7.181848 4.510658 5.360609 4.650399 43 H 6.817139 5.595816 6.657955 8.339781 9.342859 44 H 7.260023 8.336291 3.674930 4.696778 7.128560 45 H 7.993380 6.720345 7.462433 9.316095 11.186727 46 H 5.525625 4.944583 4.318933 5.993798 9.470384 47 H 9.725522 8.521639 8.810713 10.751666 13.286368 48 H 7.841968 7.221283 6.389077 8.062069 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478928 7.598371 0.000000 44 H 5.837696 4.163680 9.288348 0.000000 45 H 11.662571 9.220970 2.269547 10.095521 0.000000 46 H 8.469996 7.912917 4.787384 7.344826 4.295206 47 H 13.207964 11.094201 4.716705 11.239968 2.456075 48 H 10.513085 10.057267 6.343991 8.869024 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740793 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0382825865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 3053 2006. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000248 -0.000001184 -0.000000631 2 9 0.000000068 -0.000000865 -0.000000097 3 9 0.000000055 0.000000173 -0.000000158 4 8 -0.000000125 0.000000415 0.000000210 5 7 0.000000028 -0.000000361 0.000000982 6 7 -0.000000075 -0.000000257 -0.000000459 7 7 -0.000000407 -0.000000125 0.000000952 8 7 -0.000000411 -0.000000640 0.000001342 9 7 -0.000000172 0.000001009 0.000000184 10 6 -0.000000045 -0.000000027 -0.000000006 11 6 0.000000082 -0.000000163 -0.000000486 12 6 -0.000000014 -0.000000399 0.000000396 13 6 0.000000029 0.000000008 -0.000000104 14 6 0.000000131 0.000000339 -0.000000857 15 6 0.000000125 -0.000000026 -0.000000557 16 6 0.000000013 -0.000000326 -0.000000455 17 6 -0.000000001 0.000000460 0.000000134 18 6 0.000000022 -0.000000276 -0.000000435 19 6 0.000000048 -0.000000344 -0.000000219 20 6 0.000000002 0.000000527 0.000000016 21 6 -0.000000034 -0.000000579 0.000001141 22 6 0.000000047 -0.000000613 -0.000000414 23 6 -0.000000043 0.000000091 -0.000000092 24 6 0.000000072 -0.000000006 -0.000000310 25 6 0.000000112 0.000000305 0.000001680 26 6 0.000000113 -0.000000194 -0.000000318 27 6 -0.000000023 0.000000511 -0.000000183 28 6 0.000000056 0.000000075 -0.000000271 29 6 -0.000000041 0.000000762 -0.000000001 30 6 -0.000000051 0.000000528 -0.000000026 31 6 0.000000006 0.000000855 0.000000030 32 1 0.000000182 -0.000000475 -0.000000668 33 1 -0.000000034 -0.000000431 0.000000414 34 1 0.000000058 -0.000000762 0.000000224 35 1 0.000000038 0.000000594 -0.000000733 36 1 0.000000105 0.000000418 -0.000000896 37 1 0.000000154 0.000000198 -0.000001252 38 1 -0.000000104 0.000000440 0.000000458 39 1 -0.000000079 0.000000803 0.000000135 40 1 0.000000089 -0.000000663 -0.000000320 41 1 -0.000000085 0.000000881 0.000000053 42 1 -0.000000035 -0.000001034 0.000000981 43 1 0.000000183 -0.000001018 -0.000000511 44 1 -0.000000269 0.000000278 0.000001770 45 1 0.000000099 -0.000000582 -0.000000431 46 1 -0.000000041 0.000000653 -0.000000072 47 1 0.000000027 -0.000000107 -0.000000269 48 1 -0.000000103 0.000001135 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001770 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000050 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -2.50D-11 DEPred=-1.27D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-4.94648146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.256930D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735712 2.573463 2 9 0 -3.567718 -1.080804 1.756220 3 9 0 -7.015163 -1.102653 -1.407342 4 8 0 -0.869540 0.254840 -1.276625 5 7 0 -2.101417 2.039941 0.701063 6 7 0 1.542117 -1.029969 0.243577 7 7 0 -1.792109 2.733226 -0.416282 8 7 0 -3.458193 3.759789 0.705545 9 7 0 8.625537 0.996962 -1.659501 10 6 0 -1.554068 -0.222827 -0.148138 11 6 0 -0.890934 -1.577607 0.259577 12 6 0 -1.412767 0.801642 1.002536 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803685 -2.531192 -0.935095 15 6 0 0.471257 -1.400488 0.875065 16 6 0 -3.968252 -0.876545 0.479093 17 6 0 -3.517111 -0.278009 -1.770392 18 6 0 2.642942 -0.980767 1.068928 19 6 0 -5.306172 -1.098202 0.197453 20 6 0 -4.851307 -0.488157 -2.104652 21 6 0 -3.097140 2.664156 1.352007 22 6 0 2.394493 -1.330950 2.373640 23 6 0 -5.726273 -0.895028 -1.109092 24 6 0 3.935804 -0.567074 0.504063 25 6 0 -2.635853 3.752551 -0.368680 26 6 0 5.120705 -0.612693 1.253612 27 6 0 3.993199 -0.111789 -0.821310 28 6 0 6.326433 -0.211313 0.702660 29 6 0 5.194623 0.291266 -1.382641 30 6 0 6.371501 0.245298 -0.622810 31 6 0 7.614127 0.659703 -1.195129 32 1 0 -1.539167 -2.019391 1.023187 33 1 0 -0.350886 1.020550 1.141937 34 1 0 -1.825748 0.413258 1.933570 35 1 0 -0.142109 -2.116923 -1.697049 36 1 0 -1.792072 -2.691354 -1.373488 37 1 0 -0.407291 -3.498345 -0.614846 38 1 0 -1.043316 1.214376 -1.337370 39 1 0 -2.808355 0.031749 -2.530124 40 1 0 -5.993346 -1.417635 0.971676 41 1 0 -5.213275 -0.341959 -3.116040 42 1 0 -3.514941 2.294111 2.278050 43 1 0 3.077214 -1.367805 3.210360 44 1 0 -2.648514 4.514073 -1.136230 45 1 0 5.108006 -0.972515 2.277379 46 1 0 3.076945 -0.079021 -1.400291 47 1 0 7.237930 -0.251449 1.289559 48 1 0 5.229516 0.643769 -2.408129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434426 0.000000 3 F 8.741267 4.679046 0.000000 4 O 4.623869 4.273436 6.295121 0.000000 5 N 5.083530 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329268 8.715381 3.126954 4.786333 7 N 5.943734 4.734910 6.555643 2.780957 1.350842 8 N 7.164154 4.954519 6.384330 4.786939 2.190603 9 N 9.356668 12.831982 15.783012 9.531728 11.033024 10 C 3.868396 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391283 3.840161 12 C 3.680466 2.958962 6.389108 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915308 4.121490 6.391103 2.807660 5.025572 15 C 1.752095 4.146318 7.832277 3.027807 4.299474 16 C 5.225332 1.353958 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745426 3.672216 18 C 2.539673 6.249374 9.971246 4.400667 5.636394 19 C 6.528655 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111588 2.355019 4.134264 4.671746 21 C 5.965245 3.795992 6.095389 4.204367 1.343442 22 C 1.713746 5.999313 10.143450 5.147143 5.862903 23 C 7.489793 3.592197 1.339141 4.993807 5.003027 24 C 3.981609 7.624609 11.129420 5.190157 6.579010 25 C 7.083936 5.361426 6.620436 4.022214 2.088780 26 C 4.709848 8.715529 12.433826 6.560316 7.713678 27 C 4.973598 8.046746 11.068390 4.897750 6.640173 28 C 6.084225 9.988004 13.536793 7.477760 8.723347 29 C 6.292201 9.408169 12.289120 6.065199 7.786647 30 C 6.770533 10.305650 13.477212 7.270506 8.761491 31 C 8.196129 11.695020 14.736589 8.493713 9.994618 32 H 2.772039 2.352297 6.060892 3.302977 4.110726 33 H 3.292270 3.891149 7.444420 2.589354 2.073134 34 H 3.408386 2.301767 6.355289 3.353323 2.059409 35 H 4.377550 4.973269 6.953527 2.516182 5.183565 36 H 4.786383 3.942317 5.459468 3.088771 5.175385 37 H 3.819865 4.631929 7.073285 3.839014 5.939217 38 H 5.213671 4.605514 6.405972 0.977034 2.440562 39 H 6.462996 4.493011 4.499415 2.319490 3.869518 40 H 6.929782 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754749 5.470592 42 H 5.868734 3.415428 6.113238 4.877754 2.132966 43 H 2.449010 6.808232 11.101781 6.192163 6.687864 44 H 8.019491 6.365049 7.119603 4.617957 3.129902 45 H 4.442810 8.692038 12.671437 7.061756 7.970912 46 H 4.898034 7.424195 10.143890 3.962512 5.976714 47 H 6.786612 10.847472 14.530949 8.518962 9.634324 48 H 7.114955 9.884700 12.409018 6.215308 8.084488 6 7 8 9 10 6 N 0.000000 7 N 5.070909 0.000000 8 N 6.939619 2.255696 0.000000 9 N 7.609533 10.634264 12.619160 0.000000 10 C 3.223551 2.977720 4.496187 10.363227 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558393 2.426513 3.608685 10.387114 1.547112 13 C 4.667686 3.429263 4.403599 11.811609 1.535048 14 C 3.024190 5.381473 7.022432 10.093705 2.551651 15 C 1.297229 4.886512 6.488280 8.869277 2.556515 16 C 5.517533 4.309030 4.669800 12.910737 2.578575 17 C 5.497027 3.725155 4.736829 12.209904 2.547212 18 C 1.376750 5.972376 7.734905 6.866381 4.435157 19 C 6.848784 5.234992 5.222381 14.210226 3.868332 20 C 6.832541 4.752536 5.280438 13.565732 3.843193 21 C 6.033066 2.198800 1.322379 12.217605 3.600857 22 C 2.313937 6.467522 7.934237 7.778902 4.814399 23 C 7.394418 5.396467 5.486749 14.486443 4.333887 24 C 2.451910 6.674429 8.569337 5.396371 5.539185 25 C 6.379874 1.324081 1.352869 11.665265 4.125836 26 C 3.741735 7.859435 9.644505 4.833329 6.831508 27 C 2.825746 6.459718 8.534849 4.836368 5.589066 28 C 4.875513 8.708218 10.559761 3.510786 7.926303 29 C 4.210825 7.464010 9.553135 3.513664 6.879907 30 C 5.069505 8.536802 10.523263 2.592375 7.953559 31 C 6.464841 9.663508 11.654156 1.162900 9.269889 32 H 3.328823 4.972265 6.097744 10.936929 2.144730 33 H 2.931748 2.727348 4.165240 9.403446 2.158223 34 H 4.035034 3.302301 3.920739 11.067079 2.193609 35 H 2.790003 5.280796 7.162724 9.304263 2.824952 36 H 4.061024 5.508386 6.979655 11.054957 2.766180 37 H 3.260362 6.386676 7.983229 10.143524 3.501704 38 H 3.771067 1.927694 4.060082 9.676661 1.934087 39 H 5.267568 3.577578 4.978969 11.507542 2.704053 40 H 7.580476 6.066833 5.770923 15.048758 4.731674 41 H 7.575995 5.333838 5.874450 13.979518 4.713006 42 H 6.384547 3.228064 2.150396 12.828801 4.008291 43 H 3.357448 7.326752 8.676281 7.751875 5.834317 44 H 7.085313 2.103133 2.148642 11.821510 4.961085 45 H 4.105510 8.282507 9.911868 5.634793 7.129403 46 H 2.441782 5.708300 7.866323 5.657898 4.799463 47 H 5.843155 9.662287 11.438451 3.490120 8.908818 48 H 4.840439 7.591871 9.740680 3.495447 7.202469 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078116 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163789 3.101742 1.395333 3.840868 4.487822 17 C 3.564623 3.644591 1.396942 3.624532 4.915840 18 C 3.674173 4.430593 5.906456 4.277752 2.220352 19 C 4.441623 4.406378 2.451469 4.858859 5.824879 20 C 4.739307 4.810588 2.442033 4.682424 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574178 6.191600 4.755697 2.439139 23 C 5.071456 5.093525 2.798980 5.190296 6.527001 24 C 4.937444 5.543380 7.039905 5.328386 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144496 26 C 6.169195 6.689517 8.337945 6.600718 4.730886 27 C 5.212647 5.777996 7.045882 5.373690 4.116127 28 C 7.358904 7.810967 9.438494 7.674807 5.977202 29 C 6.574464 7.043234 8.314343 6.644265 5.501768 30 C 7.539533 7.971581 9.434573 7.699982 6.305959 31 C 8.913910 9.291646 10.732738 9.006053 7.716908 32 H 1.094751 2.823938 2.626623 2.153542 2.108741 33 H 2.796539 1.093134 3.465573 4.139319 2.570713 34 H 2.763996 1.090055 2.831466 4.235993 3.112288 35 H 2.163328 4.173769 3.550872 1.090814 2.739574 36 H 2.172414 4.241507 2.706799 1.093046 3.441654 37 H 2.165124 4.702850 4.018022 1.093194 2.718949 38 H 3.220036 2.404580 2.743662 3.774722 3.745172 39 H 3.748194 3.875577 2.128540 3.623739 4.939885 40 H 5.154346 5.089975 3.427464 5.639890 6.465347 41 H 5.621765 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923199 6.399903 5.613217 43 H 4.949479 5.453523 7.193322 5.796520 3.499384 44 H 6.491990 4.459096 5.035332 7.285575 6.982858 45 H 6.358061 6.877014 8.610098 6.906341 4.863032 46 H 4.554666 5.167848 6.194170 4.613983 3.703124 47 H 8.300482 8.719285 10.425322 8.649502 6.876043 48 H 7.036411 7.468432 8.560275 6.974935 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638271 6.819227 0.000000 19 C 1.385093 2.783140 7.997604 0.000000 20 C 2.757965 1.391392 8.153407 2.424611 0.000000 21 C 3.749316 4.310694 6.805448 4.513109 4.996266 22 C 6.654346 7.295804 1.373546 8.005636 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910151 7.797605 1.470274 9.262301 9.166512 25 C 4.891066 4.357387 7.234410 5.566050 5.089739 26 C 9.125712 9.157974 2.511752 10.491470 10.523045 27 C 8.103122 7.571865 2.480185 9.406869 8.945049 28 C 10.318577 10.149669 3.780783 11.677298 11.528205 29 C 9.422744 8.738921 3.760231 10.709529 10.101956 30 C 10.458643 9.968724 4.274034 11.783288 11.343952 31 C 11.803159 11.185468 5.703488 13.113490 12.551170 32 H 2.739085 3.840411 4.309393 3.964940 4.806072 33 H 4.138075 4.493650 3.601889 5.471381 5.750680 34 H 2.892994 4.130120 4.760263 4.172764 5.125796 35 H 4.573128 3.844167 4.086317 5.594146 4.999556 36 H 3.385461 2.992913 5.344235 4.165920 3.840260 37 H 4.555325 4.623509 4.298513 5.515392 5.570461 38 H 4.028242 2.921367 4.919087 5.086810 4.241243 39 H 3.350485 1.084195 6.610219 3.867241 2.150578 40 H 2.153236 3.866448 8.647877 1.083359 3.410568 41 H 3.841984 2.166063 8.924246 3.399965 1.084112 42 H 3.673526 4.796425 7.078582 4.364078 5.360501 43 H 7.572301 8.335507 2.219037 8.912432 9.585645 44 H 5.780116 4.911281 7.940749 6.351337 5.550897 45 H 9.253188 9.552980 2.745353 10.620592 10.891497 46 H 7.335047 6.607431 2.664310 8.594658 7.969987 47 H 11.252827 11.181902 4.657736 12.619991 12.558916 48 H 9.759423 8.818156 4.628111 10.992008 10.148712 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063312 8.846824 0.000000 24 C 7.786023 2.540563 9.801303 0.000000 25 C 2.087619 7.659418 5.630177 7.912491 0.000000 26 C 8.847621 3.033576 11.104909 1.402817 9.047175 27 C 7.918464 3.774906 9.755224 1.402567 7.686503 28 C 9.873889 4.416549 12.207277 2.425100 9.858121 29 C 9.047775 4.958019 10.988543 2.425083 8.621192 30 C 9.970253 5.223012 12.161125 2.803999 9.669428 31 C 11.190932 6.628980 13.430966 4.233473 10.738287 32 H 4.946818 4.215609 4.831424 5.688060 6.037824 33 H 3.207409 3.818869 6.134439 4.615533 3.868703 34 H 2.649753 4.587632 5.116980 6.016646 4.136121 35 H 6.394346 4.860310 5.746443 4.886339 6.514142 36 H 6.149228 5.780916 4.332970 6.391113 6.576132 37 H 7.005727 4.634506 5.942483 5.357871 7.589636 38 H 3.681413 5.662933 5.141185 5.599650 3.149106 39 H 4.699352 7.278288 3.375277 7.419472 4.306503 40 H 5.019330 8.504638 2.161953 9.976479 6.308735 41 H 5.786034 9.433600 2.144037 9.841822 5.563820 42 H 1.081225 6.933371 5.151051 8.176002 3.147224 43 H 7.604789 1.080540 9.817462 2.949981 8.465619 44 H 3.132855 8.480295 6.223481 8.477137 1.081300 45 H 9.022533 2.738775 11.351466 2.164044 9.449615 46 H 7.295168 4.034305 8.845750 2.145321 6.955661 47 H 10.738637 5.079315 13.199935 3.408909 10.783013 48 H 9.357018 5.899338 11.139331 3.408914 8.699880 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810712 6.135812 8.077100 7.514724 8.391472 33 H 5.711241 4.899756 6.804193 6.136613 6.993272 34 H 7.054653 6.459503 8.268209 7.765163 8.588259 35 H 6.218225 4.678488 7.157652 5.863355 7.011505 36 H 7.681730 6.358334 8.739057 7.596711 8.708121 37 H 6.509751 5.556590 7.608116 6.806769 7.743833 38 H 6.931560 5.233690 7.778657 6.306033 7.511939 39 H 8.809197 7.014398 9.693003 8.088987 9.378338 40 H 11.146728 10.229912 12.381620 11.560008 12.577646 41 H 11.223114 9.490938 12.155837 10.570240 11.864573 42 H 9.169153 8.471515 10.276753 9.657565 10.504969 43 H 2.928296 4.320992 4.264207 5.322744 5.305433 44 H 9.610194 8.100008 10.308271 8.911095 9.992333 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308641 3.266092 0.000000 34 H 9.947901 2.613179 1.780647 0.000000 35 H 8.253531 3.059570 4.236410 4.734749 0.000000 36 H 9.986890 2.501908 4.709842 4.536119 1.776806 37 H 9.053686 2.480242 4.848699 4.879250 1.774771 38 H 8.676359 4.034271 2.581471 3.457317 3.469739 39 H 10.526379 4.294652 4.527794 4.586462 3.524155 40 H 13.934622 4.494938 6.149072 4.652556 6.469008 41 H 13.009052 5.783255 6.605272 6.127335 5.557045 42 H 11.772443 4.907613 3.594990 2.551402 6.828956 43 H 6.640987 5.149686 4.662026 5.370420 5.916746 44 H 10.962729 6.969927 4.761705 5.188189 7.111026 45 H 4.582913 6.844987 5.921236 7.079231 6.683521 46 H 4.601502 5.562982 4.407040 5.949232 3.821442 47 H 2.673087 8.957344 7.696097 9.110810 8.177090 48 H 2.675442 8.042476 6.624638 8.287354 6.081234 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977017 4.810022 0.000000 39 H 3.128246 4.679205 2.436521 0.000000 40 H 4.977234 6.168502 6.063165 4.950504 0.000000 41 H 4.501197 6.270265 4.793161 2.503316 4.298256 42 H 6.415362 7.181845 4.510657 5.360606 4.650394 43 H 6.817140 5.595818 6.657948 8.339774 9.342871 44 H 7.260025 8.336292 3.674931 4.696778 7.128558 45 H 7.993391 6.720363 7.462416 9.316083 11.186733 46 H 5.525607 4.944553 4.318956 5.993792 9.470390 47 H 9.725528 8.521649 8.810700 10.751652 13.286373 48 H 7.841953 7.221258 6.389095 8.062060 11.900634 41 42 43 44 45 41 H 0.000000 42 H 6.239343 0.000000 43 H 10.478926 7.598378 0.000000 44 H 5.837696 4.163681 9.288342 0.000000 45 H 11.662564 9.220958 2.269543 10.095493 0.000000 46 H 8.469986 7.912958 4.787386 7.344870 4.295206 47 H 13.207952 11.094199 4.716703 11.239948 2.456075 48 H 10.513071 10.057308 6.343994 8.869066 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379522223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1625 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3314 2886. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 -0.000000659 -0.000000585 2 9 0.000000164 -0.000000816 -0.000000300 3 9 0.000000012 0.000000159 -0.000000167 4 8 0.000000030 0.000000421 0.000000103 5 7 -0.000000196 -0.000000424 0.000000773 6 7 0.000000135 0.000000216 -0.000000337 7 7 0.000000099 0.000000272 0.000001214 8 7 0.000000073 -0.000000235 0.000001710 9 7 -0.000000083 0.000001052 0.000000148 10 6 0.000000030 -0.000000026 0.000000007 11 6 0.000000073 -0.000000130 -0.000000561 12 6 -0.000000021 -0.000000499 0.000000344 13 6 0.000000012 0.000000031 0.000000019 14 6 0.000000075 0.000000276 -0.000000889 15 6 0.000000114 -0.000000551 -0.000000476 16 6 0.000000040 -0.000000401 -0.000000073 17 6 -0.000000087 0.000000475 -0.000000045 18 6 0.000000094 -0.000000268 -0.000000396 19 6 0.000000039 -0.000000344 -0.000000236 20 6 -0.000000080 0.000000523 -0.000000000 21 6 -0.000000177 -0.000000719 0.000001056 22 6 0.000000191 -0.000000906 -0.000000603 23 6 0.000000028 0.000000132 -0.000000149 24 6 0.000000025 0.000000027 -0.000000271 25 6 -0.000000532 -0.000000296 0.000001287 26 6 -0.000000038 -0.000000238 -0.000000349 27 6 -0.000000073 0.000000468 -0.000000022 28 6 -0.000000006 -0.000000016 -0.000000040 29 6 -0.000000218 0.000000772 -0.000000087 30 6 -0.000000085 0.000000536 -0.000000036 31 6 0.000000133 0.000000878 -0.000000039 32 1 0.000000072 -0.000000446 -0.000000651 33 1 -0.000000008 -0.000000455 0.000000430 34 1 0.000000011 -0.000000846 0.000000256 35 1 0.000000058 0.000000624 -0.000000738 36 1 0.000000083 0.000000408 -0.000000909 37 1 0.000000151 0.000000206 -0.000001231 38 1 -0.000000108 0.000000432 0.000000569 39 1 -0.000000081 0.000000769 0.000000126 40 1 0.000000106 -0.000000661 -0.000000309 41 1 -0.000000068 0.000000883 0.000000061 42 1 -0.000000064 -0.000001012 0.000000984 43 1 0.000000138 -0.000001046 -0.000000590 44 1 -0.000000255 0.000000287 0.000001775 45 1 0.000000129 -0.000000598 -0.000000510 46 1 -0.000000028 0.000000690 -0.000000085 47 1 0.000000103 -0.000000128 -0.000000262 48 1 -0.000000091 0.000001183 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000053 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= -1.32D-11 DEPred=-8.26D-12 R= 1.60D+00 Trust test= 1.60D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-6.04342526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 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1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 -0.00000 0.00000 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2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 -0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 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1.13562 D48 -3.08662 0.00000 0.00000 -0.00000 -0.00000 -3.08662 D49 0.06278 0.00000 0.00000 0.00000 0.00000 0.06278 D50 1.13724 -0.00000 0.00000 -0.00000 -0.00000 1.13724 D51 -1.99654 0.00000 0.00000 -0.00000 -0.00000 -1.99654 D52 -0.97493 0.00000 0.00000 0.00000 0.00000 -0.97493 D53 2.17448 0.00000 0.00000 0.00000 0.00000 2.17448 D54 1.12486 0.00000 0.00000 0.00000 0.00000 1.12486 D55 -0.97669 0.00000 0.00000 0.00000 0.00000 -0.97669 D56 -3.06751 0.00000 0.00000 0.00000 0.00000 -3.06751 D57 -1.06891 -0.00000 0.00000 0.00000 0.00000 -1.06891 D58 3.11272 -0.00000 0.00000 0.00000 0.00000 3.11272 D59 1.02190 -0.00000 0.00000 0.00000 0.00000 1.02190 D60 -3.11860 -0.00000 0.00000 0.00000 0.00000 -3.11860 D61 1.06304 -0.00000 0.00000 0.00000 0.00000 1.06304 D62 -1.02778 -0.00000 0.00000 0.00000 0.00000 -1.02778 D63 1.93912 0.00000 0.00000 0.00000 0.00000 1.93912 D64 -1.23012 0.00000 0.00000 0.00001 0.00001 -1.23011 D65 -2.16769 0.00000 0.00000 0.00000 0.00000 -2.16769 D66 0.94626 0.00000 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0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00001 0.00001 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.464331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735714 2.573463 2 9 0 -3.567709 -1.080794 1.756226 3 9 0 -7.015170 -1.102655 -1.407319 4 8 0 -0.869542 0.254827 -1.276637 5 7 0 -2.101408 2.039942 0.701044 6 7 0 1.542115 -1.029968 0.243578 7 7 0 -1.792103 2.733220 -0.416306 8 7 0 -3.458174 3.759798 0.705525 9 7 0 8.625533 0.996988 -1.659484 10 6 0 -1.554068 -0.222832 -0.148146 11 6 0 -0.890936 -1.577611 0.259576 12 6 0 -1.412761 0.801643 1.002523 13 6 0 -3.035296 -0.462276 -0.472183 14 6 0 -0.803687 -2.531201 -0.935092 15 6 0 0.471255 -1.400490 0.875065 16 6 0 -3.968249 -0.876541 0.479100 17 6 0 -3.517118 -0.278020 -1.770391 18 6 0 2.642939 -0.980770 1.068929 19 6 0 -5.306171 -1.098197 0.197468 20 6 0 -4.851317 -0.488167 -2.104643 21 6 0 -3.097123 2.664167 1.351991 22 6 0 2.394491 -1.330958 2.373640 23 6 0 -5.726278 -0.895030 -1.109076 24 6 0 3.935801 -0.567073 0.504067 25 6 0 -2.635844 3.752547 -0.368707 26 6 0 5.120709 -0.612737 1.253602 27 6 0 3.993188 -0.111740 -0.821290 28 6 0 6.326436 -0.211351 0.702653 29 6 0 5.194612 0.291323 -1.382617 30 6 0 6.371498 0.245311 -0.622799 31 6 0 7.614122 0.659723 -1.195115 32 1 0 -1.539170 -2.019390 1.023187 33 1 0 -0.350879 1.020549 1.141920 34 1 0 -1.825741 0.413264 1.933559 35 1 0 -0.142109 -2.116937 -1.697046 36 1 0 -1.792074 -2.691363 -1.373485 37 1 0 -0.407296 -3.498354 -0.614837 38 1 0 -1.043315 1.214363 -1.337386 39 1 0 -2.808365 0.031731 -2.530129 40 1 0 -5.993342 -1.417625 0.971696 41 1 0 -5.213288 -0.341974 -3.116030 42 1 0 -3.514921 2.294131 2.278040 43 1 0 3.077211 -1.367811 3.210361 44 1 0 -2.648506 4.514064 -1.136262 45 1 0 5.108015 -0.972603 2.277354 46 1 0 3.076929 -0.078938 -1.400260 47 1 0 7.237940 -0.251522 1.289541 48 1 0 5.229499 0.643865 -2.408092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434414 0.000000 3 F 8.741259 4.679047 0.000000 4 O 4.623874 4.273435 6.295123 0.000000 5 N 5.083533 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329258 8.715381 3.126954 4.786323 7 N 5.943739 4.734910 6.555643 2.780956 1.350842 8 N 7.164155 4.954524 6.384339 4.786941 2.190602 9 N 9.356668 12.831968 15.783018 9.531727 11.033001 10 C 3.868398 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364775 2.391284 3.840160 12 C 3.680468 2.958959 6.389106 2.405964 1.448624 13 C 5.015974 2.373148 4.138110 2.419065 2.917140 14 C 3.915306 4.121491 6.391108 2.807658 5.025572 15 C 1.752094 4.146310 7.832275 3.027810 4.299472 16 C 5.225325 1.353957 3.590743 3.736923 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672217 18 C 2.539673 6.249363 9.971245 4.400671 5.636388 19 C 6.528646 2.335011 2.344363 4.866963 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671746 21 C 5.965245 3.795996 6.095394 4.204369 1.343442 22 C 1.713746 5.999302 10.143446 5.147150 5.862905 23 C 7.489787 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624597 11.129421 5.190159 6.578999 25 C 7.083940 5.361427 6.620438 4.022213 2.088780 26 C 4.709848 8.715522 12.433828 6.560327 7.713690 27 C 4.973597 8.046727 11.068391 4.897740 6.640131 28 C 6.084224 9.987996 13.536796 7.477768 8.723353 29 C 6.292200 9.408151 12.289123 6.065190 7.786605 30 C 6.770532 10.305637 13.477216 7.270506 8.761472 31 C 8.196128 11.695006 14.736594 8.493713 9.994597 32 H 2.772038 2.352292 6.060886 3.302977 4.110726 33 H 3.292275 3.891145 7.444419 2.589355 2.073134 34 H 3.408385 2.301762 6.355285 3.353323 2.059409 35 H 4.377548 4.973270 6.953537 2.516182 5.183564 36 H 4.786382 3.942322 5.459475 3.088767 5.175385 37 H 3.819861 4.631927 7.073288 3.839013 5.939216 38 H 5.213676 4.605513 6.405974 0.977035 2.440561 39 H 6.462999 4.493011 4.499416 2.319493 3.869519 40 H 6.929770 2.571504 2.608266 5.839984 5.212981 41 H 8.352814 5.195446 2.597134 4.754752 5.470592 42 H 5.868732 3.415435 6.113245 4.877757 2.132966 43 H 2.449011 6.808220 11.101776 6.192170 6.687866 44 H 8.019496 6.365050 7.119604 4.617956 3.129902 45 H 4.442810 8.692035 12.671438 7.061772 7.970945 46 H 4.898033 7.424172 10.143890 3.962489 5.976647 47 H 6.786613 10.847467 14.530954 8.518975 9.634343 48 H 7.114954 9.884679 12.409021 6.215292 8.084427 6 7 8 9 10 6 N 0.000000 7 N 5.070901 0.000000 8 N 6.939607 2.255696 0.000000 9 N 7.609534 10.634243 12.619127 0.000000 10 C 3.223548 2.977719 4.496190 10.363222 0.000000 11 C 2.493973 4.455578 5.939488 10.043631 1.562500 12 C 3.558382 2.426513 3.608685 10.387096 1.547111 13 C 4.667685 3.429262 4.403605 11.811607 1.535048 14 C 3.024194 5.381471 7.022436 10.093713 2.551651 15 C 1.297229 4.886511 6.488277 8.869278 2.556515 16 C 5.517528 4.309029 4.669806 12.910731 2.578574 17 C 5.497030 3.725155 4.736836 12.209911 2.547213 18 C 1.376749 5.972373 7.734897 6.866381 4.435156 19 C 6.848781 5.234992 5.222388 14.210223 3.868332 20 C 6.832544 4.752536 5.280445 13.565741 3.843193 21 C 6.033054 2.198800 1.322379 12.217575 3.600860 22 C 2.313937 6.467527 7.934236 7.778901 4.814402 23 C 7.394418 5.396467 5.486757 14.486447 4.333887 24 C 2.451910 6.674422 8.569322 5.396371 5.539182 25 C 6.379865 1.324081 1.352869 11.665239 4.125836 26 C 3.741733 7.859453 9.644516 4.833329 6.831513 27 C 2.825747 6.459675 8.534798 4.836369 5.589053 28 C 4.875512 8.708229 10.559765 3.510786 7.926306 29 C 4.210826 7.463967 9.553082 3.513664 6.879894 30 C 5.069505 8.536786 10.523237 2.592375 7.953555 31 C 6.464841 9.663489 11.654126 1.162900 9.269884 32 H 3.328823 4.972265 6.097746 10.936931 2.144730 33 H 2.931734 2.727350 4.165238 9.403425 2.158223 34 H 4.035023 3.302301 3.920739 11.067060 2.193609 35 H 2.790006 5.280795 7.162727 9.304272 2.824952 36 H 4.061027 5.508383 6.979660 11.054965 2.766180 37 H 3.260369 6.386675 7.983232 10.143539 3.501704 38 H 3.771064 1.927692 4.060083 9.676653 1.934086 39 H 5.267573 3.577579 4.978975 11.507552 2.704054 40 H 7.580471 6.066833 5.770930 15.048752 4.731673 41 H 7.576000 5.333838 5.874457 13.979532 4.713006 42 H 6.384534 3.228064 2.150396 12.828768 4.008294 43 H 3.357448 7.326759 8.676281 7.751873 5.834320 44 H 7.085306 2.103133 2.148642 11.821486 4.961084 45 H 4.105506 8.282546 9.911905 5.634794 7.129415 46 H 2.441786 5.708228 7.866245 5.657899 4.799440 47 H 5.843153 9.662312 11.438471 3.490121 8.908825 48 H 4.840442 7.591806 9.740602 3.495448 7.202451 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078119 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163786 3.101740 1.395333 3.840871 4.487817 17 C 3.564623 3.644591 1.396942 3.624536 4.915841 18 C 3.674173 4.430587 5.906456 4.277753 2.220352 19 C 4.441621 4.406376 2.451469 4.858863 5.824875 20 C 4.739307 4.810588 2.442033 4.682429 6.167719 21 C 4.904417 2.535390 3.620231 6.122291 5.429753 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190301 6.526999 24 C 4.937444 5.543370 7.039904 5.328389 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169193 6.689524 8.337949 6.600708 4.730885 27 C 5.212650 5.777962 7.045874 5.373710 4.116128 28 C 7.358902 7.810969 9.438498 7.674801 5.977200 29 C 6.574466 7.043201 8.314336 6.644284 5.501769 30 C 7.539534 7.971565 9.434571 7.699988 6.305959 31 C 8.913911 9.291629 10.732736 9.006061 7.716909 32 H 1.094751 2.823939 2.626619 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763994 1.090055 2.831464 4.235992 3.112284 35 H 2.163327 4.173768 3.550877 1.090814 2.739574 36 H 2.172414 4.241507 2.706802 1.093046 3.441655 37 H 2.165124 4.702848 4.018023 1.093194 2.718950 38 H 3.220035 2.404579 2.743662 3.774720 3.745173 39 H 3.748195 3.875577 2.128540 3.623741 4.939889 40 H 5.154343 5.089973 3.427464 5.639894 6.465341 41 H 5.621765 5.719646 3.427543 5.384588 7.025904 42 H 5.094102 2.876377 3.923206 6.399909 5.613213 43 H 4.949479 5.453524 7.193321 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358056 6.877038 8.610105 6.906320 4.863029 46 H 4.554671 5.167795 6.194156 4.614018 3.703126 47 H 8.300479 8.719298 10.425328 8.649491 6.876041 48 H 7.036415 7.468387 8.560265 6.974963 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638265 6.819230 0.000000 19 C 1.385093 2.783140 7.997599 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749321 4.310699 6.805439 4.513114 4.996271 22 C 6.654340 7.295807 1.373546 8.005629 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910145 7.797610 1.470274 9.262297 9.166517 25 C 4.891067 4.357388 7.234406 5.566050 5.089740 26 C 9.125711 9.157982 2.511752 10.491469 10.523052 27 C 8.103111 7.571865 2.480184 9.406862 8.945052 28 C 10.318575 10.149678 3.780782 11.677297 11.528213 29 C 9.422734 8.738922 3.760231 10.709522 10.101960 30 C 10.458637 9.968729 4.274034 11.783284 11.343959 31 C 11.803153 11.185474 5.703488 13.113487 12.551178 32 H 2.739079 3.840407 4.309393 3.964934 4.806067 33 H 4.138072 4.493651 3.601882 5.471379 5.750681 34 H 2.892989 4.130118 4.760254 4.172759 5.125793 35 H 4.573133 3.844175 4.086318 5.594153 4.999566 36 H 3.385467 2.992914 5.344236 4.165927 3.840264 37 H 4.555325 4.623511 4.298516 5.515394 5.570463 38 H 4.028243 2.921370 4.919089 5.086811 4.241246 39 H 3.350485 1.084195 6.610226 3.867241 2.150578 40 H 2.153236 3.866448 8.647869 1.083359 3.410568 41 H 3.841984 2.166063 8.924251 3.399966 1.084112 42 H 3.673534 4.796431 7.078570 4.364086 5.360508 43 H 7.572294 8.335509 2.219036 8.912425 9.585645 44 H 5.780116 4.911281 7.940747 6.351338 5.550897 45 H 9.253189 9.552989 2.745352 10.620592 10.891504 46 H 7.335032 6.607427 2.664310 8.594649 7.969987 47 H 11.252828 11.181912 4.657736 12.619992 12.558925 48 H 9.759410 8.818155 4.628111 10.992000 10.148716 21 22 23 24 25 21 C 0.000000 22 C 6.867504 0.000000 23 C 5.063318 8.846820 0.000000 24 C 7.786007 2.540563 9.801304 0.000000 25 C 2.087619 7.659422 5.630178 7.912482 0.000000 26 C 8.847630 3.033577 11.104911 1.402816 9.047193 27 C 7.918417 3.774904 9.755223 1.402566 7.686456 28 C 9.873890 4.416549 12.207280 2.425100 9.858132 29 C 9.047726 4.958017 10.988543 2.425083 8.621144 30 C 9.970228 5.223011 12.161127 2.803999 9.669409 31 C 11.190904 6.628979 13.430969 4.233473 10.738264 32 H 4.946820 4.215609 4.831418 5.688060 6.037824 33 H 3.207408 3.818871 6.134438 4.615521 3.868703 34 H 2.649754 4.587630 5.116976 6.016634 4.136121 35 H 6.394348 4.860308 5.746452 4.886341 6.514141 36 H 6.149233 5.780915 4.332976 6.391116 6.576131 37 H 7.005729 4.634503 5.942485 5.357877 7.589635 38 H 3.681414 5.662940 5.141187 5.599649 3.149105 39 H 4.699356 7.278295 3.375277 7.419480 4.306504 40 H 5.019336 8.504628 2.161953 9.976472 6.308736 41 H 5.786039 9.433603 2.144037 9.841830 5.563821 42 H 1.081225 6.933366 5.151058 8.175985 3.147224 43 H 7.604787 1.080540 9.817458 2.949980 8.465624 44 H 3.132855 8.480301 6.223482 8.477130 1.081300 45 H 9.022565 2.738777 11.351468 2.164044 9.449657 46 H 7.295096 4.034303 8.845747 2.145321 6.955584 47 H 10.738653 5.079315 13.199939 3.408909 10.783040 48 H 9.356949 5.899335 11.139331 3.408914 8.699806 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711250 4.899714 6.804196 6.136573 6.993252 34 H 7.054658 6.459471 8.268209 7.765131 8.588242 35 H 6.218215 4.678509 7.157646 5.863375 7.011511 36 H 7.681721 6.358351 8.739051 7.596728 8.708127 37 H 6.509738 5.556621 7.608109 6.806799 7.743845 38 H 6.931574 5.233667 7.778667 6.306012 7.511934 39 H 8.809209 7.014402 9.693016 8.088993 9.378347 40 H 11.146723 10.229903 12.381616 11.560000 12.577640 41 H 11.223123 9.490946 12.155848 10.570249 11.864585 42 H 9.169158 8.471467 10.276750 9.657516 10.504941 43 H 2.928297 4.320988 4.264207 5.322740 5.305431 44 H 9.610215 8.099961 10.308285 8.911045 9.992315 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308621 3.266093 0.000000 34 H 9.947883 2.613179 1.780647 0.000000 35 H 8.253539 3.059570 4.236406 4.734747 0.000000 36 H 9.986897 2.501909 4.709840 4.536120 1.776806 37 H 9.053700 2.480242 4.848697 4.879249 1.774771 38 H 8.676353 4.034271 2.581471 3.457316 3.469739 39 H 10.526389 4.294649 4.527796 4.586461 3.524163 40 H 13.934616 4.494932 6.149069 4.652551 6.469014 41 H 13.009065 5.783251 6.605273 6.127333 5.557056 42 H 11.772412 4.907617 3.594988 2.551402 6.828960 43 H 6.640984 5.149686 4.662029 5.370419 5.916744 44 H 10.962707 6.969926 4.761706 5.188189 7.111025 45 H 4.582914 6.844982 5.921266 7.079252 6.683499 46 H 4.601503 5.562987 4.406974 5.949184 3.821482 47 H 2.673088 8.957341 7.696112 9.110819 8.177078 48 H 2.675443 8.042481 6.624583 8.287312 6.081265 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810021 0.000000 39 H 3.128244 4.679207 2.436525 0.000000 40 H 4.977241 6.168503 6.063166 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415371 7.181849 4.510658 5.360612 4.650402 43 H 6.817138 5.595815 6.657955 8.339781 9.342860 44 H 7.260023 8.336291 3.674931 4.696778 7.128559 45 H 7.993372 6.720331 7.462441 9.316096 11.186729 46 H 5.525637 4.944605 4.318911 5.993791 9.470378 47 H 9.725517 8.521632 8.810718 10.751667 13.286370 48 H 7.841979 7.221302 6.389060 8.062063 11.900625 41 42 43 44 45 41 H 0.000000 42 H 6.239350 0.000000 43 H 10.478929 7.598371 0.000000 44 H 5.837696 4.163681 9.288349 0.000000 45 H 11.662572 9.220986 2.269550 10.095539 0.000000 46 H 8.469991 7.912890 4.787382 7.344792 4.295206 47 H 13.207964 11.094210 4.716705 11.239979 2.456076 48 H 10.513081 10.057241 6.343989 8.868989 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383738433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 439. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3403 3187. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 439. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3156 2919. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000234 -0.000001189 -0.000000659 2 9 0.000000030 -0.000000846 -0.000000238 3 9 0.000000004 0.000000164 -0.000000176 4 8 -0.000000123 0.000000422 0.000000209 5 7 0.000000085 -0.000000358 0.000000939 6 7 -0.000000022 -0.000000244 -0.000000414 7 7 -0.000000438 -0.000000138 0.000001019 8 7 -0.000000419 -0.000000601 0.000001325 9 7 -0.000000128 0.000001025 0.000000165 10 6 -0.000000046 -0.000000018 -0.000000004 11 6 0.000000091 -0.000000161 -0.000000477 12 6 -0.000000020 -0.000000397 0.000000412 13 6 0.000000021 0.000000000 -0.000000069 14 6 0.000000118 0.000000330 -0.000000844 15 6 0.000000043 -0.000000054 -0.000000529 16 6 0.000000083 -0.000000351 -0.000000257 17 6 -0.000000009 0.000000466 0.000000090 18 6 0.000000114 -0.000000280 -0.000000393 19 6 0.000000079 -0.000000349 -0.000000177 20 6 0.000000017 0.000000542 -0.000000032 21 6 -0.000000028 -0.000000591 0.000001104 22 6 0.000000061 -0.000000585 -0.000000484 23 6 -0.000000032 0.000000097 -0.000000103 24 6 0.000000040 -0.000000018 -0.000000286 25 6 0.000000103 0.000000300 0.000001682 26 6 0.000000121 -0.000000183 -0.000000347 27 6 0.000000042 0.000000521 -0.000000183 28 6 0.000000061 0.000000107 -0.000000372 29 6 0.000000058 0.000000763 0.000000048 30 6 -0.000000050 0.000000534 -0.000000047 31 6 -0.000000193 0.000000787 0.000000121 32 1 0.000000178 -0.000000463 -0.000000680 33 1 -0.000000040 -0.000000439 0.000000408 34 1 0.000000057 -0.000000764 0.000000218 35 1 0.000000052 0.000000603 -0.000000749 36 1 0.000000097 0.000000413 -0.000000901 37 1 0.000000158 0.000000192 -0.000001253 38 1 -0.000000120 0.000000427 0.000000465 39 1 -0.000000076 0.000000809 0.000000119 40 1 0.000000084 -0.000000664 -0.000000316 41 1 -0.000000086 0.000000880 0.000000055 42 1 -0.000000037 -0.000001035 0.000000992 43 1 0.000000171 -0.000001020 -0.000000525 44 1 -0.000000274 0.000000278 0.000001780 45 1 0.000000102 -0.000000577 -0.000000429 46 1 -0.000000054 0.000000652 -0.000000086 47 1 0.000000002 -0.000000108 -0.000000272 48 1 -0.000000110 0.000001121 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000049 Search for a local minimum. Step number 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= 9.09D-12 DEPred=-1.46D-11 R=-6.21D-01 Trust test=-6.21D-01 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-5.02268317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. 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 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 -0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 -0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 0.00000 0.00000 0.00000 0.00000 2.25229 A60 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07318 0.00000 0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 -0.00000 0.00000 0.00000 0.00000 2.10899 A73 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A83 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00645 0.00000 0.00000 0.00001 0.00001 0.00646 D2 3.12352 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 -0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 -0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00073 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99324 -0.00000 0.00000 -0.00000 -0.00000 -0.99325 D11 1.09057 0.00000 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-0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-9.824721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735715 2.573463 2 9 0 -3.567717 -1.080800 1.756222 3 9 0 -7.015164 -1.102653 -1.407338 4 8 0 -0.869541 0.254837 -1.276627 5 7 0 -2.101414 2.039942 0.701058 6 7 0 1.542117 -1.029969 0.243577 7 7 0 -1.792108 2.733225 -0.416288 8 7 0 -3.458190 3.759791 0.705539 9 7 0 8.625536 0.996970 -1.659497 10 6 0 -1.554068 -0.222828 -0.148140 11 6 0 -0.890935 -1.577608 0.259577 12 6 0 -1.412765 0.801642 1.002533 13 6 0 -3.035295 -0.462273 -0.472182 14 6 0 -0.803686 -2.531194 -0.935093 15 6 0 0.471257 -1.400489 0.875065 16 6 0 -3.968251 -0.876543 0.479095 17 6 0 -3.517112 -0.278012 -1.770392 18 6 0 2.642941 -0.980768 1.068928 19 6 0 -5.306172 -1.098200 0.197456 20 6 0 -4.851309 -0.488160 -2.104650 21 6 0 -3.097136 2.664158 1.352002 22 6 0 2.394493 -1.330953 2.373640 23 6 0 -5.726274 -0.895028 -1.109088 24 6 0 3.935803 -0.567074 0.504064 25 6 0 -2.635851 3.752550 -0.368687 26 6 0 5.120707 -0.612706 1.253608 27 6 0 3.993196 -0.111776 -0.821304 28 6 0 6.326434 -0.211324 0.702657 29 6 0 5.194619 0.291282 -1.382635 30 6 0 6.371500 0.245301 -0.622807 31 6 0 7.614125 0.659709 -1.195126 32 1 0 -1.539168 -2.019390 1.023188 33 1 0 -0.350885 1.020551 1.141933 34 1 0 -1.825746 0.413260 1.933568 35 1 0 -0.142110 -2.116927 -1.697048 36 1 0 -1.792073 -2.691356 -1.373486 37 1 0 -0.407293 -3.498347 -0.614843 38 1 0 -1.043316 1.214372 -1.337374 39 1 0 -2.808356 0.031743 -2.530125 40 1 0 -5.993345 -1.417632 0.971680 41 1 0 -5.213277 -0.341963 -3.116038 42 1 0 -3.514937 2.294116 2.278046 43 1 0 3.077214 -1.367807 3.210360 44 1 0 -2.648512 4.514071 -1.136238 45 1 0 5.108009 -0.972540 2.277371 46 1 0 3.076940 -0.078997 -1.400282 47 1 0 7.237933 -0.251469 1.289553 48 1 0 5.229511 0.643796 -2.408119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434425 0.000000 3 F 8.741266 4.679046 0.000000 4 O 4.623871 4.273436 6.295121 0.000000 5 N 5.083533 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329266 8.715381 3.126954 4.786331 7 N 5.943737 4.734910 6.555643 2.780957 1.350842 8 N 7.164157 4.954518 6.384331 4.786939 2.190603 9 N 9.356668 12.831979 15.783013 9.531728 11.033017 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391283 3.840161 12 C 3.680468 2.958962 6.389108 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915307 4.121491 6.391103 2.807659 5.025572 15 C 1.752095 4.146317 7.832277 3.027808 4.299474 16 C 5.225332 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745426 3.672216 18 C 2.539673 6.249372 9.971246 4.400668 5.636393 19 C 6.528654 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134264 4.671747 21 C 5.965247 3.795992 6.095389 4.204367 1.343442 22 C 1.713746 5.999311 10.143449 5.147145 5.862905 23 C 7.489792 3.592197 1.339141 4.993807 5.003027 24 C 3.981608 7.624607 11.129420 5.190157 6.579007 25 C 7.083940 5.361425 6.620437 4.022214 2.088780 26 C 4.709848 8.715529 12.433826 6.560319 7.713682 27 C 4.973598 8.046742 11.068390 4.897747 6.640162 28 C 6.084225 9.988003 13.536794 7.477762 8.723349 29 C 6.292201 9.408165 12.289120 6.065196 7.786636 30 C 6.770533 10.305647 13.477212 7.270505 8.761486 31 C 8.196128 11.695017 14.736589 8.493713 9.994612 32 H 2.772039 2.352297 6.060891 3.302977 4.110726 33 H 3.292274 3.891149 7.444420 2.589354 2.073134 34 H 3.408388 2.301767 6.355289 3.353323 2.059409 35 H 4.377549 4.973270 6.953529 2.516182 5.183565 36 H 4.786382 3.942318 5.459469 3.088770 5.175385 37 H 3.819863 4.631929 7.073285 3.839014 5.939217 38 H 5.213673 4.605513 6.405972 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319490 3.869518 40 H 6.929781 2.571504 2.608266 5.839984 5.212982 41 H 8.352816 5.195446 2.597134 4.754750 5.470592 42 H 5.868736 3.415428 6.113238 4.877754 2.132966 43 H 2.449010 6.808230 11.101781 6.192165 6.687865 44 H 8.019494 6.365049 7.119603 4.617956 3.129902 45 H 4.442810 8.692039 12.671438 7.061760 7.970922 46 H 4.898034 7.424190 10.143889 3.962505 5.976696 47 H 6.786612 10.847472 14.530950 8.518965 9.634330 48 H 7.114955 9.884695 12.409017 6.215303 8.084471 6 7 8 9 10 6 N 0.000000 7 N 5.070908 0.000000 8 N 6.939617 2.255696 0.000000 9 N 7.609534 10.634258 12.619152 0.000000 10 C 3.223551 2.977720 4.496187 10.363225 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558390 2.426513 3.608685 10.387109 1.547112 13 C 4.667686 3.429263 4.403600 11.811608 1.535048 14 C 3.024191 5.381472 7.022433 10.093707 2.551651 15 C 1.297229 4.886512 6.488280 8.869277 2.556516 16 C 5.517532 4.309029 4.669800 12.910736 2.578575 17 C 5.497027 3.725156 4.736830 12.209905 2.547212 18 C 1.376750 5.972376 7.734905 6.866381 4.435157 19 C 6.848784 5.234992 5.222381 14.210225 3.868332 20 C 6.832541 4.752536 5.280439 13.565733 3.843193 21 C 6.033063 2.198800 1.322379 12.217598 3.600858 22 C 2.313937 6.467524 7.934238 7.778901 4.814400 23 C 7.394418 5.396467 5.486749 14.486443 4.333887 24 C 2.451910 6.674428 8.569334 5.396371 5.539184 25 C 6.379872 1.324081 1.352869 11.665258 4.125836 26 C 3.741734 7.859441 9.644510 4.833329 6.831509 27 C 2.825746 6.459706 8.534836 4.836368 5.589062 28 C 4.875513 8.708222 10.559764 3.510786 7.926304 29 C 4.210825 7.463998 9.553121 3.513664 6.879903 30 C 5.069505 8.536797 10.523257 2.592375 7.953558 31 C 6.464841 9.663502 11.654149 1.162900 9.269888 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931745 2.727349 4.165240 9.403440 2.158223 34 H 4.035032 3.302301 3.920739 11.067074 2.193609 35 H 2.790004 5.280796 7.162724 9.304266 2.824952 36 H 4.061025 5.508385 6.979656 11.054959 2.766180 37 H 3.260364 6.386676 7.983230 10.143528 3.501704 38 H 3.771066 1.927693 4.060082 9.676659 1.934087 39 H 5.267568 3.577579 4.978970 11.507543 2.704053 40 H 7.580475 6.066833 5.770923 15.048757 4.731674 41 H 7.575996 5.333838 5.874450 13.979520 4.713006 42 H 6.384544 3.228064 2.150396 12.828793 4.008291 43 H 3.357448 7.326755 8.676283 7.751875 5.834318 44 H 7.085312 2.103133 2.148642 11.821503 4.961084 45 H 4.105509 8.282518 9.911880 5.634794 7.129407 46 H 2.441783 5.708280 7.866301 5.657898 4.799457 47 H 5.843155 9.662295 11.438458 3.490120 8.908820 48 H 4.840440 7.591853 9.740659 3.495447 7.202464 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624532 4.915840 18 C 3.674173 4.430592 5.906456 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858860 5.824879 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574179 6.191600 4.755696 2.439139 23 C 5.071456 5.093525 2.798980 5.190297 6.527000 24 C 4.937444 5.543378 7.039905 5.328386 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169195 6.689519 8.337946 6.600715 4.730886 27 C 5.212648 5.777986 7.045879 5.373696 4.116127 28 C 7.358903 7.810968 9.438495 7.674805 5.977201 29 C 6.574464 7.043225 8.314341 6.644271 5.501768 30 C 7.539533 7.971577 9.434572 7.699984 6.305959 31 C 8.913910 9.291641 10.732737 9.006055 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465573 4.139318 2.570713 34 H 2.763996 1.090055 2.831466 4.235993 3.112288 35 H 2.163328 4.173769 3.550873 1.090814 2.739574 36 H 2.172414 4.241507 2.706799 1.093046 3.441654 37 H 2.165124 4.702850 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745172 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154346 5.089975 3.427464 5.639891 6.465347 41 H 5.621765 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923200 6.399904 5.613217 43 H 4.949479 5.453524 7.193322 5.796520 3.499384 44 H 6.491990 4.459096 5.035332 7.285575 6.982858 45 H 6.358060 6.877022 8.610100 6.906335 4.863031 46 H 4.554668 5.167833 6.194166 4.613993 3.703124 47 H 8.300481 8.719289 10.425324 8.649499 6.876042 48 H 7.036412 7.468420 8.560272 6.974943 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819227 0.000000 19 C 1.385093 2.783140 7.997603 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749316 4.310695 6.805447 4.513109 4.996266 22 C 6.654345 7.295804 1.373546 8.005635 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797606 1.470274 9.262300 9.166513 25 C 4.891066 4.357388 7.234409 5.566049 5.089739 26 C 9.125713 9.157975 2.511752 10.491470 10.523046 27 C 8.103119 7.571864 2.480184 9.406867 8.945049 28 C 10.318577 10.149671 3.780782 11.677298 11.528206 29 C 9.422741 8.738920 3.760231 10.709527 10.101956 30 C 10.458642 9.968724 4.274034 11.783287 11.343953 31 C 11.803158 11.185468 5.703488 13.113489 12.551171 32 H 2.739084 3.840410 4.309393 3.964939 4.806070 33 H 4.138074 4.493651 3.601888 5.471381 5.750681 34 H 2.892993 4.130120 4.760261 4.172763 5.125796 35 H 4.573129 3.844168 4.086317 5.594148 4.999558 36 H 3.385462 2.992913 5.344235 4.165921 3.840260 37 H 4.555325 4.623509 4.298513 5.515393 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241243 39 H 3.350485 1.084195 6.610220 3.867241 2.150578 40 H 2.153236 3.866448 8.647876 1.083359 3.410568 41 H 3.841984 2.166063 8.924246 3.399966 1.084112 42 H 3.673527 4.796425 7.078581 4.364079 5.360502 43 H 7.572300 8.335507 2.219037 8.912431 9.585645 44 H 5.780116 4.911281 7.940749 6.351337 5.550897 45 H 9.253189 9.552982 2.745353 10.620593 10.891499 46 H 7.335043 6.607429 2.664310 8.594656 7.969986 47 H 11.252828 11.181904 4.657736 12.619992 12.558918 48 H 9.759419 8.818154 4.628111 10.992005 10.148712 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063313 8.846823 0.000000 24 C 7.786020 2.540563 9.801303 0.000000 25 C 2.087619 7.659420 5.630177 7.912489 0.000000 26 C 8.847625 3.033576 11.104910 1.402817 9.047181 27 C 7.918452 3.774905 9.755223 1.402566 7.686490 28 C 9.873891 4.416549 12.207278 2.425100 9.858124 29 C 9.047762 4.958019 10.988542 2.425083 8.621179 30 C 9.970247 5.223012 12.161125 2.803999 9.669423 31 C 11.190925 6.628980 13.430966 4.233473 10.738281 32 H 4.946818 4.215609 4.831423 5.688060 6.037824 33 H 3.207409 3.818870 6.134439 4.615530 3.868703 34 H 2.649754 4.587632 5.116980 6.016643 4.136121 35 H 6.394346 4.860309 5.746444 4.886339 6.514142 36 H 6.149229 5.780916 4.332971 6.391114 6.576132 37 H 7.005727 4.634505 5.942483 5.357873 7.589636 38 H 3.681413 5.662936 5.141184 5.599650 3.149106 39 H 4.699353 7.278290 3.375277 7.419473 4.306504 40 H 5.019331 8.504637 2.161953 9.976478 6.308735 41 H 5.786035 9.433601 2.144037 9.841823 5.563821 42 H 1.081225 6.933371 5.151051 8.175999 3.147224 43 H 7.604791 1.080540 9.817461 2.949981 8.465621 44 H 3.132855 8.480298 6.223481 8.477136 1.081300 45 H 9.022544 2.738776 11.351467 2.164044 9.449627 46 H 7.295148 4.034304 8.845749 2.145321 6.955639 47 H 10.738643 5.079315 13.199936 3.408909 10.783021 48 H 9.356999 5.899337 11.139330 3.408914 8.699859 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810711 6.135812 8.077099 7.514724 8.391472 33 H 5.711244 4.899744 6.804194 6.136602 6.993266 34 H 7.054655 6.459494 8.268209 7.765154 8.588254 35 H 6.218222 4.678494 7.157650 5.863361 7.011507 36 H 7.681727 6.358339 8.739055 7.596716 8.708123 37 H 6.509747 5.556599 7.608114 6.806777 7.743836 38 H 6.931564 5.233684 7.778660 6.306027 7.511937 39 H 8.809199 7.014398 9.693005 8.088987 9.378339 40 H 11.146728 10.229910 12.381620 11.560006 12.577645 41 H 11.223115 9.490939 12.155839 10.570241 11.864575 42 H 9.169157 8.471502 10.276754 9.657552 10.504963 43 H 2.928296 4.320991 4.264207 5.322743 5.305433 44 H 9.610201 8.099995 10.308275 8.911081 9.992328 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308636 3.266092 0.000000 34 H 9.947896 2.613179 1.780647 0.000000 35 H 8.253533 3.059570 4.236409 4.734749 0.000000 36 H 9.986892 2.501908 4.709842 4.536120 1.776806 37 H 9.053690 2.480242 4.848699 4.879250 1.774771 38 H 8.676357 4.034271 2.581471 3.457317 3.469739 39 H 10.526380 4.294651 4.527794 4.586462 3.524156 40 H 13.934620 4.494938 6.149072 4.652556 6.469010 41 H 13.009054 5.783254 6.605272 6.127335 5.557046 42 H 11.772436 4.907614 3.594990 2.551402 6.828956 43 H 6.640986 5.149686 4.662028 5.370421 5.916746 44 H 10.962723 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844986 5.921246 7.079238 6.683515 46 H 4.601503 5.562983 4.407022 5.949219 3.821453 47 H 2.673087 8.957344 7.696102 9.110813 8.177087 48 H 2.675442 8.042478 6.624623 8.287343 6.081243 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128245 4.679205 2.436521 0.000000 40 H 4.977235 6.168502 6.063165 4.950504 0.000000 41 H 4.501196 6.270265 4.793162 2.503316 4.298257 42 H 6.415363 7.181845 4.510657 5.360606 4.650394 43 H 6.817139 5.595817 6.657951 8.339775 9.342870 44 H 7.260025 8.336292 3.674931 4.696779 7.128557 45 H 7.993386 6.720354 7.462424 9.316085 11.186733 46 H 5.525615 4.944567 4.318943 5.993790 9.470387 47 H 9.725525 8.521644 8.810705 10.751655 13.286373 48 H 7.841961 7.221270 6.389085 8.062059 11.900632 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478927 7.598378 0.000000 44 H 5.837696 4.163681 9.288344 0.000000 45 H 11.662565 9.220968 2.269545 10.095506 0.000000 46 H 8.469986 7.912940 4.787385 7.344848 4.295206 47 H 13.207954 11.094204 4.716704 11.239957 2.456075 48 H 10.513072 10.057290 6.343993 8.869044 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380084558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2795 2546. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2933 1156. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000070 -0.000000666 -0.000000543 2 9 0.000000162 -0.000000816 -0.000000301 3 9 0.000000082 0.000000170 -0.000000147 4 8 0.000000030 0.000000416 0.000000111 5 7 -0.000000125 -0.000000407 0.000000664 6 7 0.000000196 0.000000223 -0.000000320 7 7 0.000000059 0.000000332 0.000001197 8 7 0.000000088 -0.000000218 0.000001675 9 7 0.000000022 0.000001089 0.000000100 10 6 0.000000109 -0.000000001 -0.000000025 11 6 0.000000092 -0.000000133 -0.000000571 12 6 -0.000000009 -0.000000502 0.000000352 13 6 0.000000080 0.000000041 0.000000020 14 6 0.000000080 0.000000277 -0.000000893 15 6 0.000000119 -0.000000545 -0.000000482 16 6 -0.000000021 -0.000000446 0.000000063 17 6 -0.000000182 0.000000484 -0.000000180 18 6 0.000000094 -0.000000251 -0.000000407 19 6 -0.000000018 -0.000000336 -0.000000321 20 6 -0.000000106 0.000000506 0.000000054 21 6 -0.000000265 -0.000000699 0.000001140 22 6 0.000000200 -0.000000897 -0.000000665 23 6 0.000000033 0.000000139 -0.000000176 24 6 0.000000020 0.000000027 -0.000000287 25 6 -0.000000466 -0.000000373 0.000001287 26 6 -0.000000062 -0.000000232 -0.000000378 27 6 -0.000000049 0.000000466 -0.000000001 28 6 -0.000000002 0.000000012 -0.000000126 29 6 -0.000000158 0.000000767 -0.000000034 30 6 0.000000051 0.000000581 -0.000000103 31 6 -0.000000204 0.000000763 0.000000119 32 1 0.000000052 -0.000000456 -0.000000630 33 1 -0.000000006 -0.000000459 0.000000427 34 1 -0.000000009 -0.000000862 0.000000289 35 1 0.000000062 0.000000631 -0.000000740 36 1 0.000000066 0.000000408 -0.000000914 37 1 0.000000152 0.000000208 -0.000001228 38 1 -0.000000111 0.000000439 0.000000565 39 1 -0.000000065 0.000000772 0.000000139 40 1 0.000000115 -0.000000659 -0.000000306 41 1 -0.000000051 0.000000881 0.000000090 42 1 -0.000000082 -0.000001030 0.000001022 43 1 0.000000126 -0.000001049 -0.000000591 44 1 -0.000000259 0.000000277 0.000001790 45 1 0.000000130 -0.000000593 -0.000000514 46 1 -0.000000007 0.000000687 -0.000000075 47 1 0.000000073 -0.000000131 -0.000000261 48 1 -0.000000106 0.000001167 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000055 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= 3.77D-11 DEPred=-9.82D-12 R=-3.84D+00 Trust test=-3.84D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-5.79831318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.243944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735715 2.573463 2 9 0 -3.567709 -1.080793 1.756227 3 9 0 -7.015170 -1.102655 -1.407317 4 8 0 -0.869542 0.254826 -1.276638 5 7 0 -2.101407 2.039943 0.701042 6 7 0 1.542115 -1.029968 0.243579 7 7 0 -1.792102 2.733219 -0.416309 8 7 0 -3.458173 3.759799 0.705521 9 7 0 8.625531 0.996992 -1.659482 10 6 0 -1.554067 -0.222832 -0.148146 11 6 0 -0.890936 -1.577611 0.259577 12 6 0 -1.412760 0.801643 1.002522 13 6 0 -3.035296 -0.462276 -0.472182 14 6 0 -0.803688 -2.531202 -0.935090 15 6 0 0.471255 -1.400491 0.875065 16 6 0 -3.968249 -0.876541 0.479101 17 6 0 -3.517119 -0.278021 -1.770390 18 6 0 2.642939 -0.980770 1.068930 19 6 0 -5.306171 -1.098197 0.197469 20 6 0 -4.851317 -0.488169 -2.104642 21 6 0 -3.097122 2.664168 1.351988 22 6 0 2.394492 -1.330958 2.373640 23 6 0 -5.726278 -0.895031 -1.109074 24 6 0 3.935801 -0.567073 0.504067 25 6 0 -2.635842 3.752546 -0.368711 26 6 0 5.120710 -0.612745 1.253600 27 6 0 3.993187 -0.111732 -0.821287 28 6 0 6.326437 -0.211357 0.702652 29 6 0 5.194610 0.291332 -1.382614 30 6 0 6.371497 0.245313 -0.622798 31 6 0 7.614121 0.659726 -1.195113 32 1 0 -1.539171 -2.019390 1.023188 33 1 0 -0.350879 1.020549 1.141919 34 1 0 -1.825741 0.413266 1.933558 35 1 0 -0.142109 -2.116939 -1.697046 36 1 0 -1.792074 -2.691364 -1.373484 37 1 0 -0.407297 -3.498355 -0.614836 38 1 0 -1.043315 1.214362 -1.337388 39 1 0 -2.808365 0.031729 -2.530129 40 1 0 -5.993341 -1.417624 0.971698 41 1 0 -5.213289 -0.341977 -3.116029 42 1 0 -3.514920 2.294133 2.278037 43 1 0 3.077212 -1.367811 3.210361 44 1 0 -2.648504 4.514063 -1.136266 45 1 0 5.108017 -0.972617 2.277349 46 1 0 3.076926 -0.078925 -1.400256 47 1 0 7.237941 -0.251534 1.289538 48 1 0 5.229496 0.643880 -2.408087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434414 0.000000 3 F 8.741259 4.679047 0.000000 4 O 4.623875 4.273435 6.295123 0.000000 5 N 5.083534 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329257 8.715381 3.126954 4.786322 7 N 5.943740 4.734910 6.555644 2.780956 1.350842 8 N 7.164156 4.954524 6.384339 4.786941 2.190602 9 N 9.356667 12.831967 15.783018 9.531726 11.032997 10 C 3.868399 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391284 3.840160 12 C 3.680469 2.958960 6.389106 2.405964 1.448624 13 C 5.015974 2.373148 4.138110 2.419065 2.917140 14 C 3.915305 4.121491 6.391108 2.807658 5.025572 15 C 1.752094 4.146309 7.832275 3.027810 4.299472 16 C 5.225325 1.353957 3.590743 3.736923 3.469904 17 C 6.255217 3.617186 3.612230 2.745429 3.672217 18 C 2.539673 6.249362 9.971245 4.400672 5.636388 19 C 6.528646 2.335011 2.344363 4.866964 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671747 21 C 5.965246 3.795996 6.095393 4.204369 1.343442 22 C 1.713746 5.999301 10.143446 5.147150 5.862906 23 C 7.489787 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624596 11.129421 5.190159 6.578998 25 C 7.083942 5.361427 6.620438 4.022213 2.088780 26 C 4.709848 8.715522 12.433828 6.560328 7.713692 27 C 4.973597 8.046726 11.068391 4.897738 6.640125 28 C 6.084224 9.987996 13.536796 7.477769 8.723354 29 C 6.292199 9.408150 12.289123 6.065188 7.786599 30 C 6.770532 10.305636 13.477215 7.270505 8.761470 31 C 8.196127 11.695005 14.736593 8.493712 9.994593 32 H 2.772038 2.352292 6.060885 3.302977 4.110726 33 H 3.292276 3.891145 7.444419 2.589355 2.073134 34 H 3.408387 2.301762 6.355284 3.353323 2.059410 35 H 4.377547 4.973271 6.953537 2.516181 5.183564 36 H 4.786381 3.942323 5.459475 3.088767 5.175385 37 H 3.819860 4.631927 7.073287 3.839013 5.939216 38 H 5.213677 4.605513 6.405974 0.977035 2.440561 39 H 6.462999 4.493011 4.499415 2.319493 3.869519 40 H 6.929770 2.571504 2.608266 5.839985 5.212981 41 H 8.352814 5.195446 2.597134 4.754752 5.470592 42 H 5.868734 3.415435 6.113244 4.877757 2.132966 43 H 2.449011 6.808220 11.101776 6.192171 6.687867 44 H 8.019497 6.365050 7.119605 4.617955 3.129902 45 H 4.442809 8.692036 12.671438 7.061774 7.970951 46 H 4.898033 7.424170 10.143889 3.962485 5.976637 47 H 6.786612 10.847467 14.530954 8.518976 9.634346 48 H 7.114953 9.884676 12.409020 6.215289 8.084418 6 7 8 9 10 6 N 0.000000 7 N 5.070900 0.000000 8 N 6.939606 2.255696 0.000000 9 N 7.609533 10.634240 12.619123 0.000000 10 C 3.223548 2.977719 4.496189 10.363221 0.000000 11 C 2.493974 4.455578 5.939488 10.043631 1.562500 12 C 3.558381 2.426513 3.608685 10.387094 1.547111 13 C 4.667684 3.429263 4.403604 11.811606 1.535048 14 C 3.024195 5.381471 7.022435 10.093714 2.551651 15 C 1.297229 4.886511 6.488277 8.869277 2.556515 16 C 5.517528 4.309030 4.669806 12.910731 2.578574 17 C 5.497030 3.725156 4.736835 12.209910 2.547213 18 C 1.376749 5.972373 7.734897 6.866381 4.435156 19 C 6.848781 5.234993 5.222388 14.210222 3.868332 20 C 6.832544 4.752537 5.280445 13.565741 3.843193 21 C 6.033053 2.198800 1.322379 12.217571 3.600860 22 C 2.313937 6.467528 7.934237 7.778900 4.814402 23 C 7.394417 5.396467 5.486757 14.486446 4.333887 24 C 2.451909 6.674421 8.569321 5.396371 5.539182 25 C 6.379864 1.324081 1.352869 11.665235 4.125836 26 C 3.741732 7.859455 9.644520 4.833329 6.831513 27 C 2.825748 6.459668 8.534791 4.836368 5.589051 28 C 4.875511 8.708230 10.559767 3.510786 7.926307 29 C 4.210826 7.463960 9.553074 3.513664 6.879892 30 C 5.069505 8.536783 10.523234 2.592375 7.953554 31 C 6.464841 9.663485 11.654122 1.162900 9.269883 32 H 3.328823 4.972265 6.097746 10.936930 2.144730 33 H 2.931733 2.727350 4.165238 9.403422 2.158223 34 H 4.035022 3.302301 3.920739 11.067058 2.193609 35 H 2.790007 5.280795 7.162727 9.304273 2.824952 36 H 4.061028 5.508383 6.979660 11.054966 2.766179 37 H 3.260370 6.386675 7.983232 10.143540 3.501704 38 H 3.771063 1.927692 4.060082 9.676652 1.934086 39 H 5.267573 3.577579 4.978975 11.507552 2.704054 40 H 7.580471 6.066834 5.770930 15.048752 4.731673 41 H 7.576000 5.333839 5.874457 13.979532 4.713006 42 H 6.384534 3.228064 2.150396 12.828764 4.008294 43 H 3.357448 7.326759 8.676282 7.751872 5.834320 44 H 7.085304 2.103133 2.148642 11.821481 4.961084 45 H 4.105505 8.282551 9.911913 5.634794 7.129416 46 H 2.441787 5.708217 7.866233 5.657898 4.799437 47 H 5.843153 9.662316 11.438476 3.490120 8.908826 48 H 4.840442 7.591796 9.740591 3.495447 7.202448 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078119 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101740 1.395334 3.840871 4.487817 17 C 3.564623 3.644591 1.396942 3.624536 4.915841 18 C 3.674172 4.430587 5.906456 4.277753 2.220351 19 C 4.441621 4.406376 2.451469 4.858863 5.824875 20 C 4.739307 4.810588 2.442033 4.682429 6.167719 21 C 4.904417 2.535390 3.620231 6.122290 5.429753 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190301 6.526999 24 C 4.937444 5.543369 7.039903 5.328389 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169192 6.689526 8.337949 6.600707 4.730884 27 C 5.212650 5.777957 7.045873 5.373713 4.116128 28 C 7.358902 7.810970 9.438498 7.674800 5.977200 29 C 6.574466 7.043197 8.314335 6.644287 5.501769 30 C 7.539533 7.971563 9.434571 7.699989 6.305959 31 C 8.913910 9.291626 10.732736 9.006061 7.716908 32 H 1.094751 2.823939 2.626619 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139316 2.570710 34 H 2.763994 1.090055 2.831463 4.235992 3.112284 35 H 2.163327 4.173767 3.550877 1.090814 2.739574 36 H 2.172414 4.241507 2.706802 1.093046 3.441655 37 H 2.165124 4.702848 4.018023 1.093194 2.718950 38 H 3.220035 2.404579 2.743663 3.774720 3.745173 39 H 3.748195 3.875578 2.128540 3.623741 4.939889 40 H 5.154343 5.089973 3.427464 5.639894 6.465341 41 H 5.621765 5.719646 3.427543 5.384588 7.025904 42 H 5.094102 2.876377 3.923205 6.399908 5.613213 43 H 4.949479 5.453525 7.193321 5.796518 3.499383 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358055 6.877043 8.610106 6.906317 4.863028 46 H 4.554672 5.167787 6.194154 4.614023 3.703126 47 H 8.300479 8.719300 10.425329 8.649489 6.876041 48 H 7.036415 7.468380 8.560263 6.974967 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638265 6.819231 0.000000 19 C 1.385093 2.783140 7.997598 0.000000 20 C 2.757965 1.391392 8.153410 2.424612 0.000000 21 C 3.749321 4.310699 6.805439 4.513114 4.996270 22 C 6.654340 7.295807 1.373545 8.005629 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910145 7.797610 1.470274 9.262297 9.166517 25 C 4.891067 4.357388 7.234405 5.566051 5.089740 26 C 9.125711 9.157982 2.511751 10.491469 10.523052 27 C 8.103110 7.571865 2.480184 9.406861 8.945052 28 C 10.318575 10.149678 3.780782 11.677297 11.528214 29 C 9.422732 8.738921 3.760230 10.709521 10.101960 30 C 10.458636 9.968729 4.274034 11.783284 11.343959 31 C 11.803152 11.185474 5.703488 13.113487 12.551178 32 H 2.739079 3.840407 4.309393 3.964934 4.806066 33 H 4.138072 4.493652 3.601881 5.471379 5.750681 34 H 2.892989 4.130118 4.760254 4.172759 5.125793 35 H 4.573133 3.844175 4.086318 5.594154 4.999566 36 H 3.385468 2.992914 5.344236 4.165927 3.840264 37 H 4.555325 4.623510 4.298516 5.515394 5.570463 38 H 4.028243 2.921370 4.919089 5.086811 4.241246 39 H 3.350485 1.084195 6.610227 3.867241 2.150578 40 H 2.153236 3.866448 8.647869 1.083359 3.410568 41 H 3.841985 2.166063 8.924251 3.399966 1.084112 42 H 3.673533 4.796431 7.078570 4.364085 5.360507 43 H 7.572294 8.335510 2.219036 8.912425 9.585645 44 H 5.780117 4.911281 7.940746 6.351339 5.550898 45 H 9.253190 9.552990 2.745351 10.620592 10.891505 46 H 7.335030 6.607425 2.664310 8.594647 7.969987 47 H 11.252828 11.181913 4.657736 12.619992 12.558926 48 H 9.759408 8.818154 4.628111 10.991999 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063317 8.846820 0.000000 24 C 7.786006 2.540562 9.801303 0.000000 25 C 2.087619 7.659423 5.630178 7.912480 0.000000 26 C 8.847632 3.033577 11.104911 1.402816 9.047196 27 C 7.918410 3.774903 9.755223 1.402566 7.686449 28 C 9.873892 4.416549 12.207280 2.425100 9.858133 29 C 9.047719 4.958017 10.988543 2.425083 8.621136 30 C 9.970225 5.223011 12.161127 2.803999 9.669406 31 C 11.190900 6.628979 13.430969 4.233473 10.738260 32 H 4.946820 4.215608 4.831417 5.688060 6.037824 33 H 3.207408 3.818872 6.134438 4.615519 3.868704 34 H 2.649754 4.587630 5.116976 6.016633 4.136122 35 H 6.394348 4.860307 5.746452 4.886341 6.514141 36 H 6.149233 5.780915 4.332976 6.391116 6.576130 37 H 7.005729 4.634502 5.942485 5.357878 7.589635 38 H 3.681413 5.662941 5.141187 5.599649 3.149104 39 H 4.699356 7.278295 3.375277 7.419480 4.306504 40 H 5.019335 8.504628 2.161953 9.976471 6.308736 41 H 5.786039 9.433604 2.144037 9.841830 5.563822 42 H 1.081225 6.933367 5.151057 8.175984 3.147224 43 H 7.604788 1.080540 9.817457 2.949980 8.465624 44 H 3.132855 8.480302 6.223482 8.477129 1.081300 45 H 9.022572 2.738778 11.351468 2.164044 9.449664 46 H 7.295086 4.034302 8.845746 2.145321 6.955572 47 H 10.738657 5.079315 13.199940 3.408909 10.783044 48 H 9.356939 5.899335 11.139330 3.408914 8.699794 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810708 6.135815 8.077098 7.514727 8.391472 33 H 5.711252 4.899708 6.804197 6.136568 6.993250 34 H 7.054659 6.459467 8.268209 7.765127 8.588240 35 H 6.218213 4.678512 7.157645 5.863378 7.011512 36 H 7.681719 6.358354 8.739050 7.596730 8.708128 37 H 6.509735 5.556626 7.608107 6.806803 7.743846 38 H 6.931576 5.233664 7.778668 6.306008 7.511933 39 H 8.809210 7.014402 9.693017 8.088992 9.378347 40 H 11.146723 10.229902 12.381616 11.559999 12.577639 41 H 11.223124 9.490946 12.155849 10.570249 11.864585 42 H 9.169161 8.471461 10.276752 9.657509 10.504939 43 H 2.928298 4.320987 4.264206 5.322739 5.305430 44 H 9.610218 8.099953 10.308287 8.911037 9.992312 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308618 3.266093 0.000000 34 H 9.947881 2.613180 1.780647 0.000000 35 H 8.253539 3.059570 4.236406 4.734747 0.000000 36 H 9.986898 2.501909 4.709840 4.536120 1.776807 37 H 9.053701 2.480242 4.848697 4.879249 1.774771 38 H 8.676351 4.034271 2.581471 3.457316 3.469739 39 H 10.526389 4.294648 4.527796 4.586461 3.524162 40 H 13.934615 4.494932 6.149069 4.652550 6.469015 41 H 13.009065 5.783250 6.605273 6.127333 5.557056 42 H 11.772409 4.907617 3.594988 2.551402 6.828959 43 H 6.640983 5.149686 4.662030 5.370419 5.916744 44 H 10.962703 6.969926 4.761707 5.188189 7.111025 45 H 4.582913 6.844981 5.921271 7.079256 6.683496 46 H 4.601503 5.562988 4.406965 5.949178 3.821489 47 H 2.673087 8.957341 7.696114 9.110821 8.177075 48 H 2.675442 8.042481 6.624576 8.287306 6.081270 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977013 4.810021 0.000000 39 H 3.128244 4.679206 2.436525 0.000000 40 H 4.977242 6.168503 6.063166 4.950504 0.000000 41 H 4.501199 6.270268 4.793165 2.503316 4.298257 42 H 6.415371 7.181849 4.510658 5.360611 4.650401 43 H 6.817138 5.595815 6.657956 8.339781 9.342860 44 H 7.260022 8.336291 3.674930 4.696779 7.128560 45 H 7.993368 6.720325 7.462445 9.316097 11.186730 46 H 5.525642 4.944613 4.318904 5.993790 9.470377 47 H 9.725515 8.521628 8.810721 10.751668 13.286370 48 H 7.841984 7.221308 6.389054 8.062062 11.900623 41 42 43 44 45 41 H 0.000000 42 H 6.239349 0.000000 43 H 10.478929 7.598372 0.000000 44 H 5.837697 4.163681 9.288349 0.000000 45 H 11.662572 9.220992 2.269551 10.095546 0.000000 46 H 8.469991 7.912881 4.787381 7.344779 4.295206 47 H 13.207965 11.094214 4.716705 11.239984 2.456076 48 H 10.513081 10.057232 6.343988 8.868976 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0384354248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3406 450. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 -0.000001189 -0.000000634 2 9 0.000000048 -0.000000852 -0.000000178 3 9 -0.000000003 0.000000164 -0.000000176 4 8 -0.000000133 0.000000415 0.000000220 5 7 0.000000039 -0.000000369 0.000001010 6 7 -0.000000037 -0.000000246 -0.000000427 7 7 -0.000000402 -0.000000177 0.000000993 8 7 -0.000000412 -0.000000659 0.000001347 9 7 -0.000000185 0.000001006 0.000000193 10 6 -0.000000080 -0.000000035 -0.000000017 11 6 0.000000057 -0.000000165 -0.000000501 12 6 -0.000000026 -0.000000394 0.000000395 13 6 -0.000000018 0.000000001 -0.000000082 14 6 0.000000114 0.000000326 -0.000000850 15 6 0.000000080 -0.000000040 -0.000000564 16 6 0.000000081 -0.000000321 -0.000000420 17 6 0.000000041 0.000000458 0.000000181 18 6 0.000000026 -0.000000294 -0.000000409 19 6 0.000000101 -0.000000346 -0.000000167 20 6 0.000000027 0.000000543 -0.000000027 21 6 -0.000000012 -0.000000557 0.000001076 22 6 0.000000079 -0.000000598 -0.000000427 23 6 -0.000000048 0.000000089 -0.000000080 24 6 0.000000044 -0.000000018 -0.000000273 25 6 0.000000059 0.000000358 0.000001710 26 6 0.000000155 -0.000000191 -0.000000308 27 6 0.000000001 0.000000523 -0.000000213 28 6 0.000000065 0.000000096 -0.000000329 29 6 0.000000030 0.000000768 0.000000017 30 6 -0.000000048 0.000000528 -0.000000028 31 6 -0.000000044 0.000000838 0.000000049 32 1 0.000000185 -0.000000466 -0.000000680 33 1 -0.000000029 -0.000000431 0.000000414 34 1 0.000000062 -0.000000760 0.000000210 35 1 0.000000047 0.000000601 -0.000000741 36 1 0.000000109 0.000000416 -0.000000894 37 1 0.000000158 0.000000192 -0.000001252 38 1 -0.000000114 0.000000433 0.000000465 39 1 -0.000000080 0.000000805 0.000000124 40 1 0.000000083 -0.000000664 -0.000000319 41 1 -0.000000094 0.000000884 0.000000037 42 1 -0.000000017 -0.000001023 0.000000953 43 1 0.000000168 -0.000001020 -0.000000523 44 1 -0.000000269 0.000000281 0.000001770 45 1 0.000000099 -0.000000578 -0.000000429 46 1 -0.000000063 0.000000649 -0.000000087 47 1 0.000000009 -0.000000107 -0.000000270 48 1 -0.000000109 0.000001125 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001770 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000051 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= -3.46D-11 DEPred=-1.24D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-5.41365533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 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0.00000 3.13193 D84 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D85 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13419 -0.00000 0.00000 -0.00000 -0.00000 -3.13419 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D89 -3.03674 -0.00000 0.00000 -0.00003 -0.00003 -3.03677 D90 0.10568 -0.00000 0.00000 -0.00003 -0.00003 0.10565 D91 0.11073 -0.00000 0.00000 -0.00003 -0.00003 0.11070 D92 -3.03004 -0.00000 0.00000 -0.00003 -0.00003 -3.03007 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D95 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D97 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D98 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00000 -0.00000 0.01445 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12796 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00423 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13070 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-1.071766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735716 2.573463 2 9 0 -3.567717 -1.080798 1.756223 3 9 0 -7.015164 -1.102653 -1.407336 4 8 0 -0.869541 0.254836 -1.276628 5 7 0 -2.101414 2.039942 0.701056 6 7 0 1.542117 -1.029970 0.243578 7 7 0 -1.792107 2.733224 -0.416290 8 7 0 -3.458189 3.759791 0.705537 9 7 0 8.625535 0.996973 -1.659496 10 6 0 -1.554068 -0.222828 -0.148140 11 6 0 -0.890935 -1.577608 0.259578 12 6 0 -1.412764 0.801643 1.002532 13 6 0 -3.035295 -0.462273 -0.472182 14 6 0 -0.803686 -2.531195 -0.935092 15 6 0 0.471257 -1.400489 0.875065 16 6 0 -3.968251 -0.876542 0.479096 17 6 0 -3.517112 -0.278013 -1.770391 18 6 0 2.642941 -0.980768 1.068928 19 6 0 -5.306172 -1.098199 0.197457 20 6 0 -4.851309 -0.488162 -2.104649 21 6 0 -3.097135 2.664159 1.352000 22 6 0 2.394494 -1.330954 2.373640 23 6 0 -5.726274 -0.895028 -1.109087 24 6 0 3.935803 -0.567074 0.504065 25 6 0 -2.635850 3.752550 -0.368689 26 6 0 5.120707 -0.612711 1.253607 27 6 0 3.993194 -0.111770 -0.821302 28 6 0 6.326434 -0.211328 0.702656 29 6 0 5.194618 0.291289 -1.382633 30 6 0 6.371500 0.245303 -0.622806 31 6 0 7.614125 0.659711 -1.195125 32 1 0 -1.539168 -2.019390 1.023189 33 1 0 -0.350884 1.020551 1.141931 34 1 0 -1.825745 0.413261 1.933567 35 1 0 -0.142110 -2.116928 -1.697047 36 1 0 -1.792073 -2.691357 -1.373485 37 1 0 -0.407293 -3.498348 -0.614841 38 1 0 -1.043316 1.214371 -1.337376 39 1 0 -2.808356 0.031741 -2.530126 40 1 0 -5.993345 -1.417630 0.971682 41 1 0 -5.213277 -0.341966 -3.116037 42 1 0 -3.514936 2.294118 2.278045 43 1 0 3.077214 -1.367807 3.210360 44 1 0 -2.648511 4.514070 -1.136242 45 1 0 5.108010 -0.972550 2.277368 46 1 0 3.076938 -0.078988 -1.400279 47 1 0 7.237935 -0.251477 1.289551 48 1 0 5.229509 0.643807 -2.408115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434425 0.000000 3 F 8.741266 4.679046 0.000000 4 O 4.623872 4.273436 6.295121 0.000000 5 N 5.083534 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329266 8.715381 3.126954 4.786330 7 N 5.943738 4.734910 6.555643 2.780957 1.350842 8 N 7.164158 4.954518 6.384331 4.786939 2.190603 9 N 9.356668 12.831978 15.783013 9.531727 11.033015 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391283 3.840161 12 C 3.680469 2.958962 6.389108 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121492 6.391104 2.807660 5.025572 15 C 1.752095 4.146317 7.832277 3.027808 4.299474 16 C 5.225332 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249372 9.971246 4.400668 5.636393 19 C 6.528654 2.335011 2.344363 4.866962 4.513537 20 C 7.397163 4.111588 2.355019 4.134264 4.671747 21 C 5.965248 3.795991 6.095389 4.204367 1.343442 22 C 1.713746 5.999312 10.143449 5.147145 5.862905 23 C 7.489793 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624607 11.129420 5.190157 6.579006 25 C 7.083941 5.361425 6.620437 4.022214 2.088780 26 C 4.709848 8.715529 12.433826 6.560320 7.713683 27 C 4.973598 8.046741 11.068390 4.897746 6.640157 28 C 6.084224 9.988003 13.536794 7.477763 8.723350 29 C 6.292201 9.408164 12.289120 6.065195 7.786631 30 C 6.770533 10.305647 13.477212 7.270505 8.761484 31 C 8.196128 11.695016 14.736589 8.493712 9.994610 32 H 2.772039 2.352298 6.060890 3.302977 4.110726 33 H 3.292275 3.891149 7.444421 2.589354 2.073134 34 H 3.408389 2.301767 6.355289 3.353323 2.059409 35 H 4.377548 4.973271 6.953529 2.516182 5.183565 36 H 4.786382 3.942319 5.459469 3.088770 5.175385 37 H 3.819862 4.631930 7.073285 3.839014 5.939217 38 H 5.213674 4.605513 6.405971 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319490 3.869519 40 H 6.929781 2.571504 2.608266 5.839984 5.212981 41 H 8.352816 5.195446 2.597134 4.754749 5.470593 42 H 5.868737 3.415427 6.113239 4.877754 2.132966 43 H 2.449010 6.808230 11.101781 6.192165 6.687866 44 H 8.019496 6.365048 7.119602 4.617956 3.129902 45 H 4.442810 8.692040 12.671438 7.061762 7.970926 46 H 4.898034 7.424188 10.143889 3.962503 5.976688 47 H 6.786612 10.847473 14.530951 8.518966 9.634332 48 H 7.114954 9.884693 12.409017 6.215301 8.084465 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939616 2.255696 0.000000 9 N 7.609534 10.634256 12.619149 0.000000 10 C 3.223551 2.977720 4.496187 10.363225 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558390 2.426513 3.608685 10.387107 1.547112 13 C 4.667686 3.429263 4.403600 11.811608 1.535048 14 C 3.024191 5.381472 7.022433 10.093708 2.551651 15 C 1.297229 4.886512 6.488280 8.869277 2.556516 16 C 5.517532 4.309029 4.669800 12.910735 2.578575 17 C 5.497027 3.725156 4.736830 12.209905 2.547212 18 C 1.376750 5.972376 7.734904 6.866381 4.435157 19 C 6.848784 5.234992 5.222380 14.210224 3.868332 20 C 6.832541 4.752536 5.280439 13.565733 3.843193 21 C 6.033063 2.198800 1.322379 12.217595 3.600858 22 C 2.313937 6.467525 7.934239 7.778901 4.814400 23 C 7.394418 5.396467 5.486749 14.486443 4.333887 24 C 2.451910 6.674427 8.569333 5.396371 5.539184 25 C 6.379872 1.324081 1.352869 11.665255 4.125836 26 C 3.741734 7.859443 9.644512 4.833329 6.831510 27 C 2.825746 6.459702 8.534831 4.836368 5.589061 28 C 4.875513 8.708223 10.559765 3.510786 7.926304 29 C 4.210825 7.463993 9.553116 3.513664 6.879902 30 C 5.069505 8.536796 10.523255 2.592375 7.953558 31 C 6.464841 9.663500 11.654146 1.162900 9.269887 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931744 2.727349 4.165240 9.403438 2.158223 34 H 4.035031 3.302301 3.920739 11.067072 2.193609 35 H 2.790004 5.280796 7.162724 9.304267 2.824952 36 H 4.061025 5.508385 6.979656 11.054960 2.766180 37 H 3.260364 6.386676 7.983230 10.143530 3.501704 38 H 3.771066 1.927693 4.060082 9.676658 1.934087 39 H 5.267568 3.577579 4.978971 11.507543 2.704053 40 H 7.580475 6.066833 5.770922 15.048756 4.731674 41 H 7.575995 5.333838 5.874451 13.979520 4.713006 42 H 6.384543 3.228064 2.150396 12.828790 4.008291 43 H 3.357448 7.326756 8.676284 7.751874 5.834319 44 H 7.085311 2.103133 2.148642 11.821501 4.961084 45 H 4.105508 8.282522 9.911885 5.634794 7.129408 46 H 2.441784 5.708273 7.866293 5.657898 4.799454 47 H 5.843154 9.662297 11.438461 3.490120 8.908820 48 H 4.840440 7.591846 9.740651 3.495447 7.202462 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163789 3.101742 1.395333 3.840869 4.487822 17 C 3.564622 3.644591 1.396942 3.624532 4.915840 18 C 3.674173 4.430592 5.906456 4.277752 2.220352 19 C 4.441623 4.406378 2.451469 4.858860 5.824879 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574179 6.191600 4.755696 2.439139 23 C 5.071456 5.093525 2.798980 5.190297 6.527000 24 C 4.937444 5.543377 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169194 6.689520 8.337947 6.600714 4.730886 27 C 5.212648 5.777983 7.045879 5.373698 4.116128 28 C 7.358903 7.810968 9.438495 7.674805 5.977201 29 C 6.574464 7.043222 8.314340 6.644273 5.501768 30 C 7.539533 7.971575 9.434572 7.699984 6.305959 31 C 8.913910 9.291639 10.732737 9.006056 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465573 4.139318 2.570713 34 H 2.763996 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550873 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702850 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154346 5.089975 3.427464 5.639892 6.465347 41 H 5.621764 5.719646 3.427543 5.384583 7.025902 42 H 5.094100 2.876376 3.923200 6.399904 5.613217 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035332 7.285575 6.982859 45 H 6.358059 6.877025 8.610101 6.906333 4.863031 46 H 4.554668 5.167827 6.194164 4.613997 3.703125 47 H 8.300481 8.719291 10.425324 8.649498 6.876042 48 H 7.036412 7.468415 8.560271 6.974946 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819227 0.000000 19 C 1.385093 2.783140 7.997603 0.000000 20 C 2.757965 1.391392 8.153407 2.424611 0.000000 21 C 3.749316 4.310695 6.805447 4.513109 4.996267 22 C 6.654345 7.295805 1.373546 8.005635 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797606 1.470274 9.262300 9.166513 25 C 4.891066 4.357388 7.234409 5.566049 5.089740 26 C 9.125713 9.157976 2.511752 10.491471 10.523047 27 C 8.103118 7.571864 2.480184 9.406866 8.945049 28 C 10.318577 10.149671 3.780782 11.677298 11.528207 29 C 9.422740 8.738919 3.760231 10.709526 10.101956 30 C 10.458641 9.968724 4.274034 11.783287 11.343953 31 C 11.803157 11.185468 5.703488 13.113489 12.551171 32 H 2.739084 3.840410 4.309393 3.964939 4.806070 33 H 4.138074 4.493651 3.601888 5.471381 5.750681 34 H 2.892993 4.130120 4.760260 4.172764 5.125797 35 H 4.573130 3.844168 4.086317 5.594148 4.999558 36 H 3.385463 2.992912 5.344235 4.165922 3.840260 37 H 4.555325 4.623508 4.298514 5.515393 5.570461 38 H 4.028242 2.921367 4.919088 5.086810 4.241242 39 H 3.350485 1.084195 6.610220 3.867241 2.150578 40 H 2.153236 3.866448 8.647876 1.083359 3.410568 41 H 3.841984 2.166063 8.924246 3.399966 1.084112 42 H 3.673526 4.796426 7.078580 4.364079 5.360502 43 H 7.572300 8.335507 2.219037 8.912431 9.585645 44 H 5.780115 4.911281 7.940749 6.351337 5.550897 45 H 9.253190 9.552983 2.745353 10.620594 10.891499 46 H 7.335042 6.607428 2.664310 8.594655 7.969985 47 H 11.252828 11.181904 4.657736 12.619993 12.558918 48 H 9.759418 8.818153 4.628111 10.992004 10.148711 21 22 23 24 25 21 C 0.000000 22 C 6.867508 0.000000 23 C 5.063313 8.846823 0.000000 24 C 7.786019 2.540563 9.801303 0.000000 25 C 2.087619 7.659421 5.630177 7.912488 0.000000 26 C 8.847626 3.033576 11.104910 1.402816 9.047183 27 C 7.918447 3.774905 9.755223 1.402566 7.686485 28 C 9.873892 4.416549 12.207278 2.425100 9.858126 29 C 9.047757 4.958019 10.988542 2.425083 8.621174 30 C 9.970245 5.223012 12.161125 2.803999 9.669421 31 C 11.190922 6.628980 13.430966 4.233473 10.738278 32 H 4.946818 4.215609 4.831423 5.688060 6.037824 33 H 3.207410 3.818871 6.134439 4.615529 3.868703 34 H 2.649754 4.587632 5.116980 6.016642 4.136121 35 H 6.394346 4.860309 5.746444 4.886340 6.514142 36 H 6.149229 5.780916 4.332971 6.391114 6.576132 37 H 7.005727 4.634504 5.942483 5.357873 7.589636 38 H 3.681413 5.662937 5.141184 5.599650 3.149106 39 H 4.699353 7.278290 3.375277 7.419473 4.306504 40 H 5.019330 8.504637 2.161953 9.976478 6.308734 41 H 5.786035 9.433601 2.144037 9.841823 5.563821 42 H 1.081225 6.933371 5.151052 8.175998 3.147224 43 H 7.604791 1.080540 9.817461 2.949981 8.465622 44 H 3.132855 8.480299 6.223481 8.477135 1.081300 45 H 9.022548 2.738776 11.351467 2.164044 9.449632 46 H 7.295141 4.034304 8.845748 2.145321 6.955631 47 H 10.738645 5.079315 13.199936 3.408909 10.783024 48 H 9.356992 5.899337 11.139329 3.408914 8.699851 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810711 6.135813 8.077099 7.514725 8.391472 33 H 5.711245 4.899740 6.804194 6.136598 6.993264 34 H 7.054656 6.459491 8.268209 7.765150 8.588253 35 H 6.218221 4.678497 7.157650 5.863363 7.011508 36 H 7.681726 6.358341 8.739055 7.596718 8.708124 37 H 6.509746 5.556602 7.608113 6.806781 7.743838 38 H 6.931566 5.233681 7.778661 6.306025 7.511937 39 H 8.809200 7.014397 9.693006 8.088987 9.378339 40 H 11.146728 10.229909 12.381620 11.560005 12.577644 41 H 11.223116 9.490939 12.155839 10.570241 11.864575 42 H 9.169158 8.471498 10.276754 9.657547 10.504960 43 H 2.928296 4.320990 4.264206 5.322742 5.305432 44 H 9.610203 8.099990 10.308277 8.911075 9.992326 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308634 3.266092 0.000000 34 H 9.947894 2.613179 1.780647 0.000000 35 H 8.253534 3.059570 4.236409 4.734749 0.000000 36 H 9.986893 2.501909 4.709842 4.536120 1.776806 37 H 9.053692 2.480242 4.848699 4.879250 1.774771 38 H 8.676356 4.034271 2.581471 3.457317 3.469740 39 H 10.526380 4.294650 4.527794 4.586462 3.524155 40 H 13.934620 4.494938 6.149072 4.652556 6.469010 41 H 13.009054 5.783254 6.605272 6.127336 5.557046 42 H 11.772433 4.907614 3.594990 2.551402 6.828956 43 H 6.640985 5.149686 4.662028 5.370421 5.916746 44 H 10.962720 6.969927 4.761706 5.188189 7.111026 45 H 4.582913 6.844985 5.921249 7.079240 6.683513 46 H 4.601502 5.562984 4.407015 5.949214 3.821458 47 H 2.673087 8.957343 7.696103 9.110814 8.177086 48 H 2.675442 8.042478 6.624617 8.287338 6.081247 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128245 4.679204 2.436521 0.000000 40 H 4.977236 6.168503 6.063165 4.950504 0.000000 41 H 4.501196 6.270264 4.793161 2.503316 4.298256 42 H 6.415363 7.181845 4.510657 5.360607 4.650394 43 H 6.817139 5.595817 6.657952 8.339776 9.342870 44 H 7.260025 8.336292 3.674931 4.696779 7.128557 45 H 7.993384 6.720350 7.462427 9.316086 11.186734 46 H 5.525619 4.944573 4.318939 5.993789 9.470386 47 H 9.725524 8.521642 8.810707 10.751656 13.286374 48 H 7.841964 7.221275 6.389081 8.062059 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598378 0.000000 44 H 5.837697 4.163681 9.288345 0.000000 45 H 11.662566 9.220972 2.269545 10.095511 0.000000 46 H 8.469986 7.912933 4.787384 7.344840 4.295206 47 H 13.207955 11.094206 4.716704 11.239961 2.456075 48 H 10.513072 10.057283 6.343992 8.869036 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380263169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2618. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2618. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000081 -0.000000626 -0.000000686 2 9 0.000000145 -0.000000809 -0.000000352 3 9 -0.000000036 0.000000153 -0.000000181 4 8 0.000000021 0.000000450 0.000000120 5 7 -0.000000226 -0.000000325 0.000000696 6 7 -0.000000058 0.000000185 -0.000000372 7 7 0.000000062 0.000000244 0.000001297 8 7 0.000000022 -0.000000193 0.000001742 9 7 -0.000000137 0.000001034 0.000000172 10 6 0.000000016 -0.000000042 0.000000025 11 6 0.000000127 -0.000000121 -0.000000484 12 6 -0.000000006 -0.000000492 0.000000373 13 6 -0.000000050 0.000000010 -0.000000013 14 6 0.000000071 0.000000286 -0.000000883 15 6 0.000000093 -0.000000570 -0.000000463 16 6 0.000000112 -0.000000390 -0.000000060 17 6 -0.000000039 0.000000475 0.000000017 18 6 0.000000179 -0.000000245 -0.000000370 19 6 0.000000040 -0.000000347 -0.000000220 20 6 -0.000000067 0.000000532 -0.000000028 21 6 -0.000000112 -0.000000851 0.000001110 22 6 0.000000130 -0.000000955 -0.000000511 23 6 0.000000053 0.000000132 -0.000000127 24 6 0.000000030 0.000000037 -0.000000310 25 6 -0.000000432 -0.000000341 0.000001195 26 6 0.000000040 -0.000000231 -0.000000318 27 6 -0.000000053 0.000000495 -0.000000097 28 6 -0.000000004 0.000000000 -0.000000086 29 6 -0.000000183 0.000000771 -0.000000064 30 6 -0.000000112 0.000000528 -0.000000029 31 6 0.000000186 0.000000894 -0.000000060 32 1 0.000000101 -0.000000434 -0.000000679 33 1 -0.000000043 -0.000000454 0.000000430 34 1 0.000000021 -0.000000828 0.000000234 35 1 0.000000053 0.000000613 -0.000000743 36 1 0.000000094 0.000000406 -0.000000911 37 1 0.000000149 0.000000214 -0.000001244 38 1 -0.000000086 0.000000421 0.000000541 39 1 -0.000000097 0.000000766 0.000000128 40 1 0.000000099 -0.000000662 -0.000000309 41 1 -0.000000075 0.000000883 0.000000057 42 1 -0.000000081 -0.000001001 0.000000992 43 1 0.000000174 -0.000001045 -0.000000564 44 1 -0.000000267 0.000000308 0.000001770 45 1 0.000000117 -0.000000609 -0.000000486 46 1 -0.000000049 0.000000688 -0.000000086 47 1 0.000000095 -0.000000132 -0.000000255 48 1 -0.000000100 0.000001178 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001770 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000054 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -8.64D-12 DEPred=-1.07D-11 R= 8.06D-01 Trust test= 8.06D-01 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-6.03157702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 -0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00001 -0.00001 0.00645 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D3 -0.00456 0.00000 0.00000 0.00001 0.00001 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13223 D5 -2.78680 -0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 0.00000 0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D10 -0.99325 0.00000 0.00000 0.00000 0.00000 -0.99324 D11 1.09056 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0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.426306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735718 2.573464 2 9 0 -3.567709 -1.080790 1.756228 3 9 0 -7.015170 -1.102655 -1.407317 4 8 0 -0.869542 0.254823 -1.276638 5 7 0 -2.101405 2.039943 0.701039 6 7 0 1.542114 -1.029969 0.243580 7 7 0 -1.792100 2.733217 -0.416313 8 7 0 -3.458169 3.759801 0.705517 9 7 0 8.625529 0.996999 -1.659482 10 6 0 -1.554067 -0.222834 -0.148146 11 6 0 -0.890937 -1.577612 0.259579 12 6 0 -1.412759 0.801643 1.002521 13 6 0 -3.035296 -0.462277 -0.472182 14 6 0 -0.803689 -2.531205 -0.935087 15 6 0 0.471254 -1.400492 0.875067 16 6 0 -3.968249 -0.876540 0.479102 17 6 0 -3.517118 -0.278023 -1.770390 18 6 0 2.642939 -0.980771 1.068930 19 6 0 -5.306171 -1.098195 0.197470 20 6 0 -4.851317 -0.488171 -2.104642 21 6 0 -3.097120 2.664170 1.351985 22 6 0 2.394492 -1.330961 2.373641 23 6 0 -5.726278 -0.895030 -1.109074 24 6 0 3.935800 -0.567073 0.504068 25 6 0 -2.635839 3.752545 -0.368716 26 6 0 5.120711 -0.612754 1.253596 27 6 0 3.993183 -0.111721 -0.821283 28 6 0 6.326438 -0.211365 0.702648 29 6 0 5.194606 0.291344 -1.382610 30 6 0 6.371495 0.245316 -0.622797 31 6 0 7.614119 0.659731 -1.195113 32 1 0 -1.539171 -2.019389 1.023191 33 1 0 -0.350878 1.020549 1.141917 34 1 0 -1.825740 0.413267 1.933558 35 1 0 -0.142110 -2.116943 -1.697043 36 1 0 -1.792076 -2.691367 -1.373480 37 1 0 -0.407298 -3.498358 -0.614831 38 1 0 -1.043314 1.214358 -1.337390 39 1 0 -2.808364 0.031725 -2.530129 40 1 0 -5.993342 -1.417621 0.971699 41 1 0 -5.213288 -0.341979 -3.116029 42 1 0 -3.514917 2.294137 2.278034 43 1 0 3.077212 -1.367813 3.210362 44 1 0 -2.648500 4.514061 -1.136273 45 1 0 5.108020 -0.972635 2.277343 46 1 0 3.076921 -0.078907 -1.400249 47 1 0 7.237944 -0.251549 1.289531 48 1 0 5.229490 0.643901 -2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434416 0.000000 3 F 8.741260 4.679047 0.000000 4 O 4.623876 4.273435 6.295123 0.000000 5 N 5.083537 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329257 8.715380 3.126953 4.786320 7 N 5.943742 4.734910 6.555644 2.780955 1.350842 8 N 7.164159 4.954524 6.384339 4.786941 2.190602 9 N 9.356668 12.831965 15.783016 9.531724 11.032992 10 C 3.868400 2.901290 5.673028 1.403647 2.478074 11 C 2.836042 3.106751 6.364775 2.391284 3.840160 12 C 3.680472 2.958959 6.389106 2.405964 1.448624 13 C 5.015975 2.373148 4.138111 2.419065 2.917140 14 C 3.915304 4.121491 6.391108 2.807658 5.025572 15 C 1.752094 4.146310 7.832275 3.027810 4.299472 16 C 5.225326 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745428 3.672217 18 C 2.539673 6.249362 9.971245 4.400671 5.636387 19 C 6.528647 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134267 4.671747 21 C 5.965249 3.795997 6.095394 4.204369 1.343442 22 C 1.713746 5.999302 10.143446 5.147151 5.862907 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624596 11.129420 5.190158 6.578995 25 C 7.083944 5.361427 6.620438 4.022213 2.088780 26 C 4.709848 8.715524 12.433828 6.560328 7.713695 27 C 4.973596 8.046723 11.068389 4.897734 6.640115 28 C 6.084224 9.987997 13.536796 7.477769 8.723355 29 C 6.292199 9.408147 12.289120 6.065183 7.786589 30 C 6.770532 10.305634 13.477214 7.270503 8.761465 31 C 8.196128 11.695004 14.736592 8.493709 9.994588 32 H 2.772038 2.352292 6.060886 3.302977 4.110726 33 H 3.292279 3.891145 7.444420 2.589355 2.073134 34 H 3.408390 2.301762 6.355285 3.353323 2.059409 35 H 4.377546 4.973270 6.953537 2.516181 5.183564 36 H 4.786380 3.942322 5.459475 3.088767 5.175385 37 H 3.819858 4.631927 7.073287 3.839013 5.939216 38 H 5.213678 4.605513 6.405974 0.977035 2.440561 39 H 6.463000 4.493011 4.499416 2.319492 3.869519 40 H 6.929772 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754752 5.470592 42 H 5.868737 3.415436 6.113246 4.877757 2.132966 43 H 2.449011 6.808221 11.101777 6.192171 6.687868 44 H 8.019500 6.365050 7.119605 4.617955 3.129902 45 H 4.442810 8.692039 12.671439 7.061776 7.970959 46 H 4.898032 7.424166 10.143886 3.962477 5.976622 47 H 6.786613 10.847469 14.530954 8.518976 9.634350 48 H 7.114953 9.884672 12.409017 6.215282 8.084404 6 7 8 9 10 6 N 0.000000 7 N 5.070898 0.000000 8 N 6.939604 2.255696 0.000000 9 N 7.609534 10.634233 12.619115 0.000000 10 C 3.223547 2.977719 4.496189 10.363219 0.000000 11 C 2.493973 4.455578 5.939488 10.043631 1.562500 12 C 3.558380 2.426513 3.608685 10.387090 1.547111 13 C 4.667683 3.429263 4.403605 11.811604 1.535048 14 C 3.024195 5.381470 7.022435 10.093716 2.551651 15 C 1.297229 4.886510 6.488277 8.869278 2.556515 16 C 5.517527 4.309030 4.669807 12.910729 2.578574 17 C 5.497029 3.725156 4.736836 12.209908 2.547213 18 C 1.376749 5.972372 7.734896 6.866381 4.435155 19 C 6.848780 5.234993 5.222389 14.210221 3.868332 20 C 6.832543 4.752536 5.280446 13.565738 3.843193 21 C 6.033051 2.198800 1.322379 12.217564 3.600860 22 C 2.313937 6.467529 7.934238 7.778900 4.814403 23 C 7.394417 5.396467 5.486757 14.486445 4.333887 24 C 2.451910 6.674418 8.569318 5.396371 5.539181 25 C 6.379862 1.324081 1.352869 11.665227 4.125836 26 C 3.741732 7.859458 9.644523 4.833329 6.831514 27 C 2.825748 6.459657 8.534779 4.836369 5.589047 28 C 4.875511 8.708231 10.559768 3.510786 7.926307 29 C 4.210827 7.463949 9.553061 3.513664 6.879889 30 C 5.069505 8.536777 10.523228 2.592375 7.953552 31 C 6.464841 9.663479 11.654115 1.162900 9.269881 32 H 3.328823 4.972265 6.097746 10.936931 2.144730 33 H 2.931731 2.727350 4.165238 9.403418 2.158223 34 H 4.035021 3.302301 3.920739 11.067055 2.193609 35 H 2.790007 5.280794 7.162727 9.304275 2.824952 36 H 4.061028 5.508383 6.979660 11.054968 2.766179 37 H 3.260371 6.386674 7.983232 10.143544 3.501704 38 H 3.771061 1.927692 4.060083 9.676647 1.934087 39 H 5.267572 3.577579 4.978975 11.507549 2.704054 40 H 7.580470 6.066834 5.770931 15.048750 4.731673 41 H 7.575999 5.333839 5.874458 13.979530 4.713006 42 H 6.384532 3.228064 2.150396 12.828758 4.008294 43 H 3.357448 7.326761 8.676283 7.751872 5.834321 44 H 7.085302 2.103133 2.148642 11.821472 4.961084 45 H 4.105505 8.282559 9.911922 5.634795 7.129419 46 H 2.441788 5.708200 7.866215 5.657899 4.799430 47 H 5.843153 9.662320 11.438481 3.490121 8.908827 48 H 4.840443 7.591779 9.740572 3.495447 7.202443 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078119 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163786 3.101740 1.395333 3.840871 4.487817 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674172 4.430586 5.906455 4.277753 2.220352 19 C 4.441621 4.406376 2.451469 4.858863 5.824875 20 C 4.739307 4.810588 2.442033 4.682429 6.167719 21 C 4.904417 2.535390 3.620232 6.122290 5.429753 22 C 3.914605 4.574181 6.191600 4.755694 2.439139 23 C 5.071455 5.093523 2.798980 5.190301 6.526999 24 C 4.937444 5.543368 7.039903 5.328390 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169192 6.689529 8.337950 6.600705 4.730884 27 C 5.212650 5.777950 7.045870 5.373717 4.116129 28 C 7.358902 7.810971 9.438498 7.674799 5.977200 29 C 6.574466 7.043190 8.314332 6.644291 5.501769 30 C 7.539534 7.971560 9.434569 7.699991 6.305959 31 C 8.913911 9.291623 10.732734 9.006063 7.716909 32 H 1.094751 2.823939 2.626619 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139316 2.570710 34 H 2.763994 1.090055 2.831464 4.235992 3.112284 35 H 2.163327 4.173767 3.550877 1.090814 2.739574 36 H 2.172414 4.241507 2.706802 1.093046 3.441654 37 H 2.165124 4.702848 4.018023 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774720 3.745173 39 H 3.748195 3.875577 2.128540 3.623741 4.939889 40 H 5.154343 5.089973 3.427464 5.639894 6.465341 41 H 5.621765 5.719646 3.427543 5.384588 7.025904 42 H 5.094102 2.876377 3.923206 6.399909 5.613213 43 H 4.949479 5.453526 7.193322 5.796518 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358054 6.877049 8.610108 6.906312 4.863028 46 H 4.554673 5.167775 6.194149 4.614030 3.703127 47 H 8.300479 8.719303 10.425330 8.649486 6.876041 48 H 7.036416 7.468370 8.560259 6.974974 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638265 6.819230 0.000000 19 C 1.385093 2.783140 7.997598 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749322 4.310699 6.805438 4.513115 4.996271 22 C 6.654341 7.295807 1.373546 8.005630 8.559618 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910144 7.797609 1.470274 9.262296 9.166516 25 C 4.891067 4.357388 7.234404 5.566051 5.089740 26 C 9.125712 9.157982 2.511751 10.491470 10.523052 27 C 8.103107 7.571861 2.480184 9.406858 8.945049 28 C 10.318576 10.149678 3.780782 11.677297 11.528213 29 C 9.422730 8.738918 3.760231 10.709519 10.101957 30 C 10.458635 9.968727 4.274034 11.783283 11.343957 31 C 11.803151 11.185471 5.703488 13.113485 12.551176 32 H 2.739079 3.840407 4.309393 3.964934 4.806067 33 H 4.138072 4.493652 3.601881 5.471379 5.750681 34 H 2.892989 4.130118 4.760254 4.172759 5.125793 35 H 4.573133 3.844175 4.086317 5.594153 4.999566 36 H 3.385467 2.992914 5.344236 4.165927 3.840264 37 H 4.555325 4.623510 4.298516 5.515394 5.570463 38 H 4.028243 2.921370 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610226 3.867241 2.150578 40 H 2.153236 3.866448 8.647869 1.083359 3.410568 41 H 3.841985 2.166063 8.924250 3.399966 1.084112 42 H 3.673535 4.796432 7.078570 4.364087 5.360508 43 H 7.572295 8.335510 2.219036 8.912426 9.585646 44 H 5.780117 4.911281 7.940745 6.351339 5.550898 45 H 9.253192 9.552991 2.745351 10.620594 10.891505 46 H 7.335026 6.607421 2.664310 8.594643 7.969983 47 H 11.252829 11.181913 4.657736 12.619993 12.558926 48 H 9.759404 8.818149 4.628111 10.991995 10.148711 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063318 8.846821 0.000000 24 C 7.786004 2.540563 9.801303 0.000000 25 C 2.087619 7.659424 5.630178 7.912477 0.000000 26 C 8.847635 3.033577 11.104912 1.402816 9.047199 27 C 7.918400 3.774903 9.755220 1.402566 7.686437 28 C 9.873893 4.416549 12.207280 2.425100 9.858134 29 C 9.047708 4.958017 10.988540 2.425083 8.621123 30 C 9.970220 5.223011 12.161125 2.803999 9.669399 31 C 11.190894 6.628979 13.430967 4.233473 10.738253 32 H 4.946821 4.215609 4.831418 5.688060 6.037824 33 H 3.207408 3.818873 6.134438 4.615518 3.868703 34 H 2.649754 4.587632 5.116976 6.016632 4.136121 35 H 6.394348 4.860307 5.746452 4.886342 6.514141 36 H 6.149233 5.780914 4.332976 6.391117 6.576131 37 H 7.005729 4.634501 5.942485 5.357879 7.589635 38 H 3.681414 5.662941 5.141187 5.599646 3.149105 39 H 4.699357 7.278295 3.375277 7.419479 4.306504 40 H 5.019336 8.504629 2.161953 9.976471 6.308737 41 H 5.786039 9.433604 2.144037 9.841829 5.563822 42 H 1.081225 6.933368 5.151059 8.175981 3.147224 43 H 7.604790 1.080540 9.817458 2.949980 8.465626 44 H 3.132856 8.480303 6.223482 8.477125 1.081300 45 H 9.022581 2.738778 11.351470 2.164044 9.449673 46 H 7.295070 4.034302 8.845742 2.145321 6.955553 47 H 10.738661 5.079316 13.199940 3.408909 10.783049 48 H 9.356923 5.899335 11.139326 3.408914 8.699775 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810708 6.135815 8.077098 7.514727 8.391473 33 H 5.711255 4.899699 6.804198 6.136560 6.993247 34 H 7.054662 6.459460 8.268211 7.765120 8.588238 35 H 6.218211 4.678517 7.157643 5.863383 7.011514 36 H 7.681718 6.358358 8.739049 7.596734 8.708129 37 H 6.509733 5.556633 7.608106 6.806810 7.743849 38 H 6.931576 5.233656 7.778668 6.306000 7.511929 39 H 8.809209 7.014398 9.693016 8.088989 9.378345 40 H 11.146724 10.229900 12.381616 11.559996 12.577638 41 H 11.223123 9.490943 12.155848 10.570246 11.864583 42 H 9.169164 8.471452 10.276753 9.657499 10.504934 43 H 2.928299 4.320987 4.264207 5.322739 5.305430 44 H 9.610221 8.099941 10.308287 8.911023 9.992305 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157455 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308614 3.266093 0.000000 34 H 9.947878 2.613180 1.780647 0.000000 35 H 8.253541 3.059570 4.236406 4.734747 0.000000 36 H 9.986900 2.501909 4.709840 4.536120 1.776806 37 H 9.053705 2.480242 4.848697 4.879249 1.774771 38 H 8.676347 4.034271 2.581471 3.457316 3.469739 39 H 10.526387 4.294649 4.527796 4.586461 3.524162 40 H 13.934614 4.494932 6.149069 4.652551 6.469014 41 H 13.009063 5.783250 6.605273 6.127333 5.557055 42 H 11.772404 4.907618 3.594988 2.551402 6.828960 43 H 6.640984 5.149686 4.662031 5.370421 5.916743 44 H 10.962695 6.969926 4.761707 5.188189 7.111025 45 H 4.582914 6.844980 5.921279 7.079262 6.683491 46 H 4.601503 5.562989 4.406951 5.949168 3.821497 47 H 2.673088 8.957341 7.696118 9.110824 8.177073 48 H 2.675443 8.042482 6.624564 8.287297 6.081277 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977013 4.810021 0.000000 39 H 3.128244 4.679206 2.436525 0.000000 40 H 4.977242 6.168503 6.063166 4.950504 0.000000 41 H 4.501199 6.270268 4.793165 2.503316 4.298257 42 H 6.415371 7.181849 4.510658 5.360612 4.650403 43 H 6.817138 5.595814 6.657957 8.339781 9.342861 44 H 7.260022 8.336291 3.674930 4.696779 7.128560 45 H 7.993364 6.720319 7.462449 9.316098 11.186732 46 H 5.525649 4.944624 4.318892 5.993785 9.470373 47 H 9.725513 8.521625 8.810722 10.751668 13.286372 48 H 7.841989 7.221318 6.389043 8.062057 11.900620 41 42 43 44 45 41 H 0.000000 42 H 6.239350 0.000000 43 H 10.478929 7.598374 0.000000 44 H 5.837697 4.163681 9.288351 0.000000 45 H 11.662573 9.221001 2.269553 10.095554 0.000000 46 H 8.469987 7.912866 4.787380 7.344760 4.295206 47 H 13.207964 11.094218 4.716707 11.239988 2.456076 48 H 10.513077 10.057217 6.343988 8.868956 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0384971371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2297 2160. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000237 -0.000001219 -0.000000535 2 9 0.000000053 -0.000000858 -0.000000156 3 9 0.000000049 0.000000171 -0.000000164 4 8 -0.000000112 0.000000400 0.000000201 5 7 0.000000069 -0.000000416 0.000001010 6 7 0.000000167 -0.000000212 -0.000000407 7 7 -0.000000375 -0.000000132 0.000000928 8 7 -0.000000358 -0.000000683 0.000001311 9 7 -0.000000097 0.000001035 0.000000152 10 6 -0.000000045 -0.000000000 -0.000000047 11 6 0.000000037 -0.000000164 -0.000000565 12 6 -0.000000028 -0.000000407 0.000000376 13 6 0.000000059 0.000000017 -0.000000050 14 6 0.000000111 0.000000319 -0.000000857 15 6 0.000000127 -0.000000030 -0.000000528 16 6 0.000000015 -0.000000351 -0.000000326 17 6 -0.000000033 0.000000464 0.000000064 18 6 -0.000000001 -0.000000291 -0.000000419 19 6 0.000000068 -0.000000345 -0.000000202 20 6 0.000000003 0.000000533 -0.000000007 21 6 -0.000000087 -0.000000463 0.000001066 22 6 0.000000102 -0.000000555 -0.000000564 23 6 -0.000000040 0.000000096 -0.000000100 24 6 0.000000038 -0.000000030 -0.000000257 25 6 0.000000001 0.000000371 0.000001769 26 6 0.000000069 -0.000000187 -0.000000363 27 6 0.000000008 0.000000500 -0.000000142 28 6 0.000000047 0.000000094 -0.000000337 29 6 0.000000027 0.000000760 0.000000038 30 6 -0.000000028 0.000000537 -0.000000047 31 6 -0.000000210 0.000000782 0.000000125 32 1 0.000000149 -0.000000482 -0.000000649 33 1 0.000000003 -0.000000438 0.000000410 34 1 0.000000044 -0.000000782 0.000000250 35 1 0.000000055 0.000000614 -0.000000739 36 1 0.000000088 0.000000413 -0.000000900 37 1 0.000000162 0.000000183 -0.000001241 38 1 -0.000000137 0.000000434 0.000000494 39 1 -0.000000069 0.000000812 0.000000115 40 1 0.000000089 -0.000000662 -0.000000320 41 1 -0.000000082 0.000000881 0.000000061 42 1 -0.000000022 -0.000001040 0.000000974 43 1 0.000000138 -0.000001023 -0.000000553 44 1 -0.000000262 0.000000252 0.000001789 45 1 0.000000102 -0.000000564 -0.000000449 46 1 -0.000000032 0.000000646 -0.000000074 47 1 0.000000008 -0.000000101 -0.000000272 48 1 -0.000000104 0.000001121 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000052 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 1.32D-11 DEPred=-1.43D-11 R=-9.25D-01 Trust test=-9.25D-01 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-5.80653559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 -0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.366365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735717 2.573462 2 9 0 -3.567717 -1.080797 1.756223 3 9 0 -7.015165 -1.102654 -1.407335 4 8 0 -0.869541 0.254835 -1.276629 5 7 0 -2.101413 2.039942 0.701056 6 7 0 1.542117 -1.029969 0.243578 7 7 0 -1.792107 2.733224 -0.416291 8 7 0 -3.458188 3.759791 0.705536 9 7 0 8.625535 0.996974 -1.659495 10 6 0 -1.554068 -0.222828 -0.148140 11 6 0 -0.890935 -1.577608 0.259578 12 6 0 -1.412764 0.801643 1.002531 13 6 0 -3.035295 -0.462273 -0.472182 14 6 0 -0.803686 -2.531196 -0.935092 15 6 0 0.471257 -1.400489 0.875065 16 6 0 -3.968251 -0.876542 0.479096 17 6 0 -3.517113 -0.278014 -1.770391 18 6 0 2.642941 -0.980769 1.068928 19 6 0 -5.306172 -1.098198 0.197458 20 6 0 -4.851310 -0.488162 -2.104649 21 6 0 -3.097135 2.664159 1.352000 22 6 0 2.394494 -1.330955 2.373640 23 6 0 -5.726274 -0.895029 -1.109086 24 6 0 3.935803 -0.567074 0.504065 25 6 0 -2.635850 3.752550 -0.368690 26 6 0 5.120707 -0.612712 1.253607 27 6 0 3.993194 -0.111769 -0.821302 28 6 0 6.326434 -0.211329 0.702656 29 6 0 5.194618 0.291290 -1.382632 30 6 0 6.371500 0.245303 -0.622806 31 6 0 7.614125 0.659712 -1.195124 32 1 0 -1.539168 -2.019390 1.023189 33 1 0 -0.350883 1.020551 1.141930 34 1 0 -1.825744 0.413262 1.933567 35 1 0 -0.142110 -2.116929 -1.697047 36 1 0 -1.792074 -2.691358 -1.373485 37 1 0 -0.407293 -3.498349 -0.614841 38 1 0 -1.043317 1.214371 -1.337377 39 1 0 -2.808357 0.031740 -2.530126 40 1 0 -5.993345 -1.417629 0.971683 41 1 0 -5.213278 -0.341967 -3.116037 42 1 0 -3.514935 2.294118 2.278045 43 1 0 3.077214 -1.367809 3.210360 44 1 0 -2.648511 4.514070 -1.136242 45 1 0 5.108010 -0.972552 2.277368 46 1 0 3.076938 -0.078986 -1.400278 47 1 0 7.237935 -0.251479 1.289550 48 1 0 5.229508 0.643810 -2.408114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434425 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623873 4.273436 6.295121 0.000000 5 N 5.083535 3.605889 6.202111 2.935192 0.000000 6 N 2.562773 5.329266 8.715380 3.126954 4.786330 7 N 5.943739 4.734909 6.555643 2.780957 1.350842 8 N 7.164159 4.954517 6.384331 4.786939 2.190603 9 N 9.356668 12.831977 15.783013 9.531727 11.033014 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391283 3.840161 12 C 3.680470 2.958962 6.389108 2.405963 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121492 6.391104 2.807660 5.025572 15 C 1.752095 4.146317 7.832277 3.027808 4.299474 16 C 5.225332 1.353957 3.590743 3.736922 3.469903 17 C 6.255218 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249372 9.971246 4.400669 5.636393 19 C 6.528654 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134264 4.671747 21 C 5.965249 3.795990 6.095389 4.204367 1.343442 22 C 1.713746 5.999311 10.143449 5.147146 5.862905 23 C 7.489792 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624606 11.129420 5.190158 6.579006 25 C 7.083942 5.361424 6.620437 4.022214 2.088780 26 C 4.709848 8.715528 12.433826 6.560321 7.713683 27 C 4.973598 8.046740 11.068390 4.897746 6.640156 28 C 6.084224 9.988003 13.536794 7.477763 8.723350 29 C 6.292200 9.408163 12.289120 6.065195 7.786630 30 C 6.770533 10.305646 13.477212 7.270505 8.761483 31 C 8.196128 11.695016 14.736589 8.493712 9.994609 32 H 2.772038 2.352298 6.060890 3.302977 4.110726 33 H 3.292276 3.891149 7.444421 2.589354 2.073134 34 H 3.408389 2.301767 6.355290 3.353323 2.059409 35 H 4.377548 4.973271 6.953529 2.516182 5.183565 36 H 4.786382 3.942320 5.459469 3.088770 5.175385 37 H 3.819861 4.631930 7.073285 3.839014 5.939217 38 H 5.213675 4.605513 6.405971 0.977034 2.440562 39 H 6.462998 4.493011 4.499415 2.319490 3.869519 40 H 6.929780 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868738 3.415426 6.113239 4.877754 2.132966 43 H 2.449010 6.808230 11.101780 6.192166 6.687866 44 H 8.019497 6.365048 7.119603 4.617957 3.129902 45 H 4.442809 8.692039 12.671438 7.061763 7.970927 46 H 4.898034 7.424187 10.143889 3.962502 5.976686 47 H 6.786612 10.847472 14.530951 8.518967 9.634332 48 H 7.114954 9.884692 12.409017 6.215301 8.084462 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939616 2.255696 0.000000 9 N 7.609534 10.634255 12.619148 0.000000 10 C 3.223550 2.977720 4.496187 10.363225 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387106 1.547112 13 C 4.667686 3.429263 4.403599 11.811608 1.535048 14 C 3.024192 5.381473 7.022433 10.093709 2.551651 15 C 1.297229 4.886512 6.488280 8.869277 2.556516 16 C 5.517532 4.309029 4.669799 12.910735 2.578575 17 C 5.497027 3.725156 4.736830 12.209905 2.547212 18 C 1.376749 5.972376 7.734904 6.866381 4.435157 19 C 6.848784 5.234992 5.222380 14.210224 3.868332 20 C 6.832541 4.752537 5.280439 13.565734 3.843193 21 C 6.033062 2.198800 1.322379 12.217594 3.600857 22 C 2.313937 6.467526 7.934239 7.778901 4.814401 23 C 7.394418 5.396467 5.486749 14.486443 4.333887 24 C 2.451910 6.674427 8.569333 5.396371 5.539184 25 C 6.379872 1.324081 1.352869 11.665255 4.125836 26 C 3.741734 7.859443 9.644512 4.833329 6.831510 27 C 2.825746 6.459700 8.534829 4.836368 5.589060 28 C 4.875512 8.708223 10.559766 3.510786 7.926304 29 C 4.210825 7.463992 9.553115 3.513664 6.879901 30 C 5.069505 8.536795 10.523255 2.592375 7.953557 31 C 6.464841 9.663500 11.654146 1.162900 9.269887 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931743 2.727349 4.165240 9.403437 2.158223 34 H 4.035030 3.302301 3.920739 11.067071 2.193609 35 H 2.790004 5.280797 7.162725 9.304268 2.824952 36 H 4.061025 5.508386 6.979656 11.054961 2.766180 37 H 3.260365 6.386676 7.983230 10.143531 3.501705 38 H 3.771067 1.927693 4.060082 9.676658 1.934087 39 H 5.267569 3.577580 4.978971 11.507544 2.704053 40 H 7.580475 6.066833 5.770921 15.048756 4.731674 41 H 7.575996 5.333839 5.874451 13.979521 4.713006 42 H 6.384543 3.228064 2.150396 12.828789 4.008290 43 H 3.357448 7.326757 8.676285 7.751874 5.834319 44 H 7.085311 2.103133 2.148642 11.821501 4.961084 45 H 4.105508 8.282524 9.911887 5.634794 7.129408 46 H 2.441783 5.708271 7.866291 5.657898 4.799453 47 H 5.843154 9.662298 11.438462 3.490120 8.908821 48 H 4.840440 7.591844 9.740649 3.495447 7.202461 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163789 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624532 4.915840 18 C 3.674173 4.430592 5.906456 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858860 5.824879 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574180 6.191600 4.755696 2.439139 23 C 5.071456 5.093525 2.798980 5.190297 6.527000 24 C 4.937444 5.543376 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169194 6.689520 8.337947 6.600714 4.730885 27 C 5.212648 5.777981 7.045878 5.373699 4.116127 28 C 7.358903 7.810968 9.438496 7.674804 5.977201 29 C 6.574464 7.043220 8.314340 6.644274 5.501768 30 C 7.539533 7.971574 9.434572 7.699985 6.305959 31 C 8.913910 9.291638 10.732737 9.006056 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465573 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550873 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745173 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154346 5.089975 3.427464 5.639892 6.465346 41 H 5.621764 5.719647 3.427543 5.384583 7.025902 42 H 5.094099 2.876376 3.923199 6.399904 5.613216 43 H 4.949479 5.453524 7.193322 5.796519 3.499383 44 H 6.491990 4.459096 5.035332 7.285575 6.982859 45 H 6.358059 6.877025 8.610101 6.906333 4.863031 46 H 4.554668 5.167825 6.194164 4.613998 3.703124 47 H 8.300481 8.719291 10.425324 8.649498 6.876042 48 H 7.036413 7.468413 8.560270 6.974947 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997603 0.000000 20 C 2.757965 1.391392 8.153407 2.424611 0.000000 21 C 3.749316 4.310695 6.805446 4.513108 4.996267 22 C 6.654345 7.295805 1.373546 8.005635 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797606 1.470274 9.262300 9.166513 25 C 4.891065 4.357388 7.234410 5.566049 5.089740 26 C 9.125713 9.157976 2.511752 10.491470 10.523047 27 C 8.103118 7.571864 2.480184 9.406866 8.945049 28 C 10.318577 10.149671 3.780782 11.677298 11.528207 29 C 9.422740 8.738919 3.760231 10.709526 10.101956 30 C 10.458641 9.968725 4.274034 11.783286 11.343953 31 C 11.803157 11.185469 5.703488 13.113489 12.551171 32 H 2.739084 3.840409 4.309393 3.964939 4.806070 33 H 4.138074 4.493651 3.601887 5.471381 5.750681 34 H 2.892993 4.130120 4.760260 4.172764 5.125797 35 H 4.573130 3.844169 4.086317 5.594149 4.999558 36 H 3.385463 2.992912 5.344235 4.165922 3.840260 37 H 4.555325 4.623508 4.298514 5.515393 5.570460 38 H 4.028242 2.921367 4.919089 5.086809 4.241242 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673526 4.796426 7.078579 4.364078 5.360502 43 H 7.572300 8.335508 2.219036 8.912431 9.585645 44 H 5.780115 4.911281 7.940749 6.351336 5.550897 45 H 9.253190 9.552983 2.745352 10.620593 10.891499 46 H 7.335041 6.607428 2.664309 8.594654 7.969986 47 H 11.252828 11.181905 4.657736 12.619992 12.558919 48 H 9.759417 8.818153 4.628111 10.992004 10.148711 21 22 23 24 25 21 C 0.000000 22 C 6.867508 0.000000 23 C 5.063313 8.846823 0.000000 24 C 7.786018 2.540563 9.801303 0.000000 25 C 2.087619 7.659422 5.630177 7.912488 0.000000 26 C 8.847626 3.033576 11.104910 1.402816 9.047184 27 C 7.918446 3.774905 9.755223 1.402566 7.686484 28 C 9.873892 4.416549 12.207278 2.425100 9.858126 29 C 9.047755 4.958018 10.988542 2.425083 8.621173 30 C 9.970244 5.223012 12.161125 2.803999 9.669421 31 C 11.190921 6.628980 13.430966 4.233473 10.738278 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207410 3.818871 6.134439 4.615528 3.868703 34 H 2.649754 4.587632 5.116981 6.016641 4.136122 35 H 6.394346 4.860309 5.746445 4.886340 6.514142 36 H 6.149229 5.780915 4.332971 6.391115 6.576132 37 H 7.005727 4.634504 5.942483 5.357874 7.589636 38 H 3.681413 5.662937 5.141184 5.599650 3.149106 39 H 4.699353 7.278290 3.375277 7.419473 4.306505 40 H 5.019330 8.504636 2.161953 9.976477 6.308734 41 H 5.786036 9.433601 2.144037 9.841824 5.563822 42 H 1.081225 6.933371 5.151052 8.175997 3.147224 43 H 7.604792 1.080540 9.817461 2.949981 8.465623 44 H 3.132855 8.480300 6.223481 8.477136 1.081300 45 H 9.022549 2.738776 11.351467 2.164044 9.449634 46 H 7.295139 4.034304 8.845748 2.145321 6.955629 47 H 10.738646 5.079315 13.199936 3.408909 10.783025 48 H 9.356990 5.899336 11.139330 3.408915 8.699849 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711245 4.899738 6.804194 6.136596 6.993263 34 H 7.054655 6.459489 8.268209 7.765149 8.588251 35 H 6.218221 4.678497 7.157650 5.863364 7.011508 36 H 7.681726 6.358342 8.739055 7.596718 8.708124 37 H 6.509746 5.556603 7.608113 6.806782 7.743838 38 H 6.931567 5.233681 7.778662 6.306025 7.511937 39 H 8.809200 7.014398 9.693007 8.088987 9.378339 40 H 11.146727 10.229909 12.381620 11.560005 12.577644 41 H 11.223116 9.490939 12.155840 10.570241 11.864576 42 H 9.169158 8.471496 10.276754 9.657545 10.504959 43 H 2.928296 4.320990 4.264206 5.322742 5.305432 44 H 9.610205 8.099989 10.308278 8.911075 9.992326 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308632 3.266092 0.000000 34 H 9.947893 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236408 4.734749 0.000000 36 H 9.986894 2.501909 4.709842 4.536120 1.776806 37 H 9.053692 2.480242 4.848699 4.879250 1.774771 38 H 8.676357 4.034271 2.581471 3.457317 3.469740 39 H 10.526381 4.294650 4.527794 4.586462 3.524156 40 H 13.934620 4.494937 6.149072 4.652556 6.469010 41 H 13.009055 5.783253 6.605272 6.127336 5.557047 42 H 11.772432 4.907613 3.594990 2.551402 6.828956 43 H 6.640985 5.149686 4.662029 5.370420 5.916745 44 H 10.962720 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844985 5.921250 7.079240 6.683512 46 H 4.601503 5.562984 4.407012 5.949212 3.821459 47 H 2.673087 8.957343 7.696103 9.110813 8.177085 48 H 2.675442 8.042478 6.624614 8.287336 6.081248 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128244 4.679204 2.436521 0.000000 40 H 4.977236 6.168503 6.063164 4.950504 0.000000 41 H 4.501196 6.270264 4.793161 2.503316 4.298256 42 H 6.415363 7.181845 4.510657 5.360607 4.650394 43 H 6.817139 5.595816 6.657953 8.339776 9.342869 44 H 7.260025 8.336292 3.674931 4.696780 7.128556 45 H 7.993383 6.720349 7.462428 9.316087 11.186733 46 H 5.525620 4.944575 4.318938 5.993789 9.470385 47 H 9.725524 8.521642 8.810709 10.751657 13.286373 48 H 7.841965 7.221277 6.389081 8.062059 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598378 0.000000 44 H 5.837697 4.163681 9.288347 0.000000 45 H 11.662566 9.220972 2.269545 10.095513 0.000000 46 H 8.469986 7.912930 4.787384 7.344838 4.295206 47 H 13.207955 11.094206 4.716704 11.239962 2.456075 48 H 10.513072 10.057281 6.343992 8.869034 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380250220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1639 1444. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000080 -0.000000604 -0.000000765 2 9 0.000000147 -0.000000805 -0.000000358 3 9 -0.000000027 0.000000154 -0.000000176 4 8 -0.000000003 0.000000469 0.000000120 5 7 -0.000000201 -0.000000278 0.000000607 6 7 -0.000000173 0.000000166 -0.000000371 7 7 0.000000003 0.000000253 0.000001336 8 7 -0.000000034 -0.000000129 0.000001738 9 7 -0.000000085 0.000001053 0.000000148 10 6 0.000000051 -0.000000051 0.000000052 11 6 0.000000158 -0.000000124 -0.000000444 12 6 0.000000001 -0.000000481 0.000000391 13 6 -0.000000039 0.000000012 -0.000000043 14 6 0.000000079 0.000000292 -0.000000882 15 6 0.000000034 -0.000000586 -0.000000470 16 6 0.000000107 -0.000000403 -0.000000021 17 6 -0.000000057 0.000000479 -0.000000007 18 6 0.000000222 -0.000000245 -0.000000349 19 6 0.000000017 -0.000000345 -0.000000245 20 6 -0.000000076 0.000000526 -0.000000005 21 6 -0.000000087 -0.000000927 0.000001174 22 6 0.000000123 -0.000000976 -0.000000450 23 6 0.000000064 0.000000139 -0.000000146 24 6 0.000000047 0.000000053 -0.000000342 25 6 -0.000000322 -0.000000427 0.000001156 26 6 0.000000147 -0.000000217 -0.000000310 27 6 0.000000007 0.000000532 -0.000000171 28 6 0.000000032 0.000000083 -0.000000312 29 6 0.000000030 0.000000773 0.000000047 30 6 0.000000027 0.000000576 -0.000000097 31 6 -0.000000244 0.000000749 0.000000138 32 1 0.000000109 -0.000000430 -0.000000688 33 1 -0.000000070 -0.000000453 0.000000430 34 1 0.000000020 -0.000000826 0.000000229 35 1 0.000000049 0.000000609 -0.000000745 36 1 0.000000096 0.000000408 -0.000000911 37 1 0.000000145 0.000000223 -0.000001249 38 1 -0.000000068 0.000000418 0.000000521 39 1 -0.000000096 0.000000762 0.000000144 40 1 0.000000103 -0.000000662 -0.000000304 41 1 -0.000000070 0.000000883 0.000000065 42 1 -0.000000099 -0.000001000 0.000001011 43 1 0.000000194 -0.000001042 -0.000000549 44 1 -0.000000278 0.000000324 0.000001767 45 1 0.000000106 -0.000000622 -0.000000473 46 1 -0.000000066 0.000000687 -0.000000084 47 1 0.000000029 -0.000000145 -0.000000263 48 1 -0.000000134 0.000001155 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001767 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000059 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -8.19D-12 DEPred=-1.37D-11 R= 5.99D-01 Trust test= 5.99D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-6.89406512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 -0.00000 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0.00000 2.10735 A59 2.25229 0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 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0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00001 0.00001 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D111 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.806695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735720 2.573465 2 9 0 -3.567710 -1.080788 1.756229 3 9 0 -7.015171 -1.102654 -1.407315 4 8 0 -0.869541 0.254820 -1.276639 5 7 0 -2.101404 2.039943 0.701036 6 7 0 1.542113 -1.029969 0.243581 7 7 0 -1.792098 2.733216 -0.416317 8 7 0 -3.458166 3.759802 0.705511 9 7 0 8.625526 0.997005 -1.659480 10 6 0 -1.554067 -0.222835 -0.148146 11 6 0 -0.890937 -1.577613 0.259580 12 6 0 -1.412758 0.801643 1.002519 13 6 0 -3.035296 -0.462278 -0.472182 14 6 0 -0.803690 -2.531207 -0.935084 15 6 0 0.471254 -1.400493 0.875068 16 6 0 -3.968249 -0.876539 0.479103 17 6 0 -3.517118 -0.278025 -1.770390 18 6 0 2.642938 -0.980772 1.068931 19 6 0 -5.306171 -1.098194 0.197471 20 6 0 -4.851317 -0.488172 -2.104641 21 6 0 -3.097117 2.664172 1.351981 22 6 0 2.394492 -1.330963 2.373641 23 6 0 -5.726278 -0.895030 -1.109073 24 6 0 3.935800 -0.567073 0.504068 25 6 0 -2.635836 3.752545 -0.368721 26 6 0 5.120712 -0.612763 1.253593 27 6 0 3.993180 -0.111711 -0.821279 28 6 0 6.326438 -0.211372 0.702646 29 6 0 5.194603 0.291356 -1.382606 30 6 0 6.371493 0.245319 -0.622796 31 6 0 7.614116 0.659736 -1.195112 32 1 0 -1.539172 -2.019389 1.023193 33 1 0 -0.350877 1.020548 1.141916 34 1 0 -1.825740 0.413269 1.933557 35 1 0 -0.142111 -2.116946 -1.697041 36 1 0 -1.792077 -2.691369 -1.373477 37 1 0 -0.407300 -3.498360 -0.614827 38 1 0 -1.043312 1.214355 -1.337392 39 1 0 -2.808364 0.031722 -2.530129 40 1 0 -5.993343 -1.417618 0.971701 41 1 0 -5.213288 -0.341982 -3.116029 42 1 0 -3.514915 2.294141 2.278031 43 1 0 3.077213 -1.367815 3.210362 44 1 0 -2.648496 4.514060 -1.136279 45 1 0 5.108023 -0.972653 2.277337 46 1 0 3.076917 -0.078890 -1.400243 47 1 0 7.237946 -0.251563 1.289526 48 1 0 5.229485 0.643921 -2.408073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623877 4.273435 6.295123 0.000000 5 N 5.083539 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329256 8.715380 3.126952 4.786318 7 N 5.943744 4.734910 6.555644 2.780955 1.350842 8 N 7.164162 4.954525 6.384340 4.786941 2.190602 9 N 9.356667 12.831963 15.783014 9.531721 11.032986 10 C 3.868401 2.901290 5.673028 1.403647 2.478074 11 C 2.836042 3.106751 6.364775 2.391283 3.840160 12 C 3.680474 2.958960 6.389106 2.405964 1.448624 13 C 5.015976 2.373148 4.138110 2.419065 2.917140 14 C 3.915303 4.121491 6.391108 2.807658 5.025572 15 C 1.752094 4.146309 7.832275 3.027810 4.299471 16 C 5.225327 1.353957 3.590743 3.736922 3.469904 17 C 6.255218 3.617185 3.612230 2.745428 3.672217 18 C 2.539673 6.249362 9.971245 4.400670 5.636386 19 C 6.528648 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134267 4.671747 21 C 5.965252 3.795997 6.095395 4.204369 1.343442 22 C 1.713746 5.999303 10.143447 5.147151 5.862908 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624596 11.129420 5.190157 6.578993 25 C 7.083947 5.361427 6.620439 4.022212 2.088780 26 C 4.709849 8.715525 12.433828 6.560329 7.713697 27 C 4.973596 8.046721 11.068387 4.897730 6.640106 28 C 6.084225 9.987997 13.536796 7.477769 8.723356 29 C 6.292199 9.408144 12.289119 6.065180 7.786580 30 C 6.770532 10.305633 13.477213 7.270501 8.761460 31 C 8.196127 11.695002 14.736590 8.493707 9.994582 32 H 2.772038 2.352292 6.060886 3.302977 4.110726 33 H 3.292281 3.891145 7.444419 2.589355 2.073134 34 H 3.408392 2.301762 6.355284 3.353323 2.059409 35 H 4.377545 4.973270 6.953537 2.516181 5.183564 36 H 4.786379 3.942322 5.459475 3.088766 5.175385 37 H 3.819856 4.631927 7.073288 3.839012 5.939216 38 H 5.213679 4.605513 6.405975 0.977035 2.440561 39 H 6.463001 4.493011 4.499416 2.319492 3.869519 40 H 6.929772 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754752 5.470592 42 H 5.868740 3.415437 6.113246 4.877757 2.132966 43 H 2.449011 6.808222 11.101777 6.192171 6.687870 44 H 8.019502 6.365051 7.119605 4.617955 3.129902 45 H 4.442810 8.692042 12.671440 7.061778 7.970966 46 H 4.898032 7.424162 10.143884 3.962471 5.976607 47 H 6.786613 10.847470 14.530954 8.518977 9.634354 48 H 7.114953 9.884668 12.409014 6.215277 8.084391 6 7 8 9 10 6 N 0.000000 7 N 5.070896 0.000000 8 N 6.939602 2.255696 0.000000 9 N 7.609534 10.634226 12.619106 0.000000 10 C 3.223546 2.977719 4.496190 10.363216 0.000000 11 C 2.493973 4.455578 5.939488 10.043631 1.562500 12 C 3.558378 2.426513 3.608685 10.387086 1.547111 13 C 4.667683 3.429263 4.403605 11.811602 1.535048 14 C 3.024196 5.381470 7.022435 10.093718 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517527 4.309030 4.669807 12.910727 2.578574 17 C 5.497028 3.725155 4.736836 12.209906 2.547213 18 C 1.376750 5.972371 7.734895 6.866381 4.435155 19 C 6.848779 5.234993 5.222389 14.210219 3.868332 20 C 6.832542 4.752536 5.280446 13.565736 3.843193 21 C 6.033049 2.198800 1.322379 12.217557 3.600860 22 C 2.313937 6.467530 7.934239 7.778900 4.814403 23 C 7.394416 5.396467 5.486758 14.486443 4.333887 24 C 2.451910 6.674415 8.569315 5.396371 5.539180 25 C 6.379859 1.324081 1.352869 11.665218 4.125836 26 C 3.741732 7.859460 9.644526 4.833329 6.831515 27 C 2.825749 6.459647 8.534768 4.836368 5.589044 28 C 4.875511 8.708232 10.559769 3.510786 7.926307 29 C 4.210827 7.463938 9.553050 3.513664 6.879886 30 C 5.069505 8.536772 10.523222 2.592375 7.953550 31 C 6.464841 9.663472 11.654107 1.162900 9.269879 32 H 3.328823 4.972265 6.097747 10.936931 2.144730 33 H 2.931729 2.727350 4.165238 9.403413 2.158223 34 H 4.035020 3.302301 3.920739 11.067051 2.193609 35 H 2.790008 5.280793 7.162726 9.304276 2.824952 36 H 4.061028 5.508382 6.979660 11.054969 2.766179 37 H 3.260372 6.386674 7.983232 10.143547 3.501704 38 H 3.771060 1.927691 4.060082 9.676643 1.934087 39 H 5.267571 3.577579 4.978975 11.507547 2.704054 40 H 7.580470 6.066834 5.770932 15.048748 4.731673 41 H 7.575998 5.333838 5.874458 13.979528 4.713006 42 H 6.384530 3.228064 2.150396 12.828752 4.008295 43 H 3.357448 7.326762 8.676285 7.751871 5.834321 44 H 7.085300 2.103133 2.148642 11.821463 4.961084 45 H 4.105504 8.282566 9.911931 5.634794 7.129421 46 H 2.441789 5.708183 7.866198 5.657898 4.799425 47 H 5.843152 9.662323 11.438485 3.490120 8.908828 48 H 4.840443 7.591764 9.740555 3.495447 7.202438 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078119 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163786 3.101740 1.395333 3.840871 4.487817 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674172 4.430586 5.906455 4.277753 2.220352 19 C 4.441621 4.406376 2.451469 4.858863 5.824875 20 C 4.739307 4.810588 2.442033 4.682429 6.167719 21 C 4.904417 2.535390 3.620232 6.122291 5.429753 22 C 3.914605 4.574182 6.191601 4.755694 2.439140 23 C 5.071455 5.093523 2.798980 5.190301 6.526999 24 C 4.937444 5.543366 7.039902 5.328390 3.582639 25 C 5.643582 3.476210 4.234974 6.569860 6.144495 26 C 6.169192 6.689531 8.337950 6.600703 4.730884 27 C 5.212651 5.777943 7.045867 5.373721 4.116129 28 C 7.358901 7.810972 9.438498 7.674798 5.977200 29 C 6.574467 7.043183 8.314329 6.644295 5.501769 30 C 7.539533 7.971557 9.434567 7.699992 6.305959 31 C 8.913910 9.291619 10.732732 9.006064 7.716908 32 H 1.094751 2.823939 2.626619 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139316 2.570709 34 H 2.763994 1.090055 2.831463 4.235992 3.112284 35 H 2.163328 4.173767 3.550877 1.090814 2.739574 36 H 2.172414 4.241507 2.706802 1.093046 3.441654 37 H 2.165124 4.702848 4.018023 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774720 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939889 40 H 5.154343 5.089973 3.427464 5.639894 6.465341 41 H 5.621765 5.719646 3.427543 5.384588 7.025904 42 H 5.094103 2.876377 3.923206 6.399909 5.613214 43 H 4.949479 5.453527 7.193323 5.796517 3.499384 44 H 6.491988 4.459096 5.035333 7.285573 6.982857 45 H 6.358053 6.877055 8.610109 6.906308 4.863027 46 H 4.554673 5.167765 6.194145 4.614037 3.703128 47 H 8.300478 8.719306 10.425330 8.649484 6.876040 48 H 7.036417 7.468361 8.560255 6.974979 6.131836 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638265 6.819230 0.000000 19 C 1.385093 2.783140 7.997598 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749322 4.310699 6.805437 4.513115 4.996271 22 C 6.654341 7.295808 1.373546 8.005630 8.559618 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910144 7.797608 1.470274 9.262295 9.166515 25 C 4.891068 4.357388 7.234403 5.566052 5.089740 26 C 9.125713 9.157982 2.511751 10.491470 10.523052 27 C 8.103105 7.571859 2.480184 9.406856 8.945047 28 C 10.318576 10.149677 3.780782 11.677297 11.528212 29 C 9.422727 8.738916 3.760231 10.709517 10.101955 30 C 10.458634 9.968726 4.274034 11.783281 11.343956 31 C 11.803149 11.185469 5.703487 13.113483 12.551174 32 H 2.739080 3.840407 4.309393 3.964934 4.806067 33 H 4.138072 4.493652 3.601880 5.471379 5.750681 34 H 2.892989 4.130118 4.760254 4.172759 5.125793 35 H 4.573133 3.844175 4.086318 5.594153 4.999566 36 H 3.385467 2.992914 5.344236 4.165927 3.840264 37 H 4.555325 4.623510 4.298516 5.515394 5.570463 38 H 4.028243 2.921370 4.919087 5.086812 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647869 1.083359 3.410568 41 H 3.841985 2.166063 8.924250 3.399966 1.084112 42 H 3.673535 4.796432 7.078569 4.364088 5.360508 43 H 7.572296 8.335510 2.219036 8.912426 9.585646 44 H 5.780117 4.911281 7.940744 6.351340 5.550898 45 H 9.253194 9.552992 2.745351 10.620596 10.891506 46 H 7.335022 6.607417 2.664310 8.594641 7.969980 47 H 11.252830 11.181913 4.657736 12.619994 12.558926 48 H 9.759401 8.818146 4.628111 10.991992 10.148708 21 22 23 24 25 21 C 0.000000 22 C 6.867508 0.000000 23 C 5.063319 8.846821 0.000000 24 C 7.786001 2.540563 9.801302 0.000000 25 C 2.087619 7.659425 5.630178 7.912474 0.000000 26 C 8.847638 3.033578 11.104912 1.402816 9.047201 27 C 7.918390 3.774903 9.755218 1.402566 7.686425 28 C 9.873894 4.416549 12.207280 2.425100 9.858135 29 C 9.047698 4.958017 10.988538 2.425083 8.621111 30 C 9.970214 5.223011 12.161124 2.803999 9.669393 31 C 11.190888 6.628979 13.430965 4.233473 10.738245 32 H 4.946821 4.215609 4.831418 5.688060 6.037824 33 H 3.207407 3.818874 6.134438 4.615516 3.868703 34 H 2.649754 4.587633 5.116976 6.016631 4.136121 35 H 6.394348 4.860306 5.746452 4.886342 6.514140 36 H 6.149234 5.780914 4.332976 6.391117 6.576130 37 H 7.005730 4.634500 5.942485 5.357880 7.589635 38 H 3.681414 5.662942 5.141187 5.599644 3.149104 39 H 4.699356 7.278296 3.375277 7.419478 4.306504 40 H 5.019337 8.504629 2.161953 9.976471 6.308737 41 H 5.786039 9.433604 2.144037 9.841828 5.563822 42 H 1.081225 6.933370 5.151059 8.175980 3.147224 43 H 7.604791 1.080540 9.817459 2.949980 8.465627 44 H 3.132856 8.480304 6.223483 8.477122 1.081300 45 H 9.022589 2.738779 11.351470 2.164044 9.449681 46 H 7.295055 4.034302 8.845740 2.145321 6.955536 47 H 10.738666 5.079316 13.199940 3.408909 10.783053 48 H 9.356908 5.899334 11.139323 3.408914 8.699757 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810708 6.135816 8.077097 7.514728 8.391473 33 H 5.711258 4.899692 6.804199 6.136552 6.993243 34 H 7.054665 6.459455 8.268212 7.765115 8.588235 35 H 6.218209 4.678521 7.157642 5.863387 7.011515 36 H 7.681716 6.358361 8.739048 7.596738 8.708130 37 H 6.509730 5.556639 7.608104 6.806816 7.743851 38 H 6.931578 5.233649 7.778668 6.305994 7.511925 39 H 8.809210 7.014396 9.693015 8.088986 9.378343 40 H 11.146725 10.229898 12.381616 11.559994 12.577637 41 H 11.223123 9.490941 12.155847 10.570244 11.864581 42 H 9.169167 8.471443 10.276754 9.657490 10.504930 43 H 2.928299 4.320986 4.264207 5.322738 5.305430 44 H 9.610224 8.099929 10.308288 8.911010 9.992298 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308610 3.266093 0.000000 34 H 9.947874 2.613180 1.780647 0.000000 35 H 8.253543 3.059570 4.236405 4.734747 0.000000 36 H 9.986901 2.501909 4.709840 4.536120 1.776806 37 H 9.053707 2.480242 4.848697 4.879249 1.774771 38 H 8.676343 4.034271 2.581472 3.457316 3.469738 39 H 10.526385 4.294649 4.527796 4.586461 3.524162 40 H 13.934612 4.494932 6.149069 4.652550 6.469014 41 H 13.009061 5.783250 6.605273 6.127332 5.557055 42 H 11.772398 4.907619 3.594987 2.551402 6.828960 43 H 6.640983 5.149686 4.662032 5.370423 5.916743 44 H 10.962686 6.969926 4.761707 5.188189 7.111024 45 H 4.582913 6.844979 5.921286 7.079268 6.683487 46 H 4.601502 5.562990 4.406939 5.949159 3.821506 47 H 2.673087 8.957340 7.696121 9.110828 8.177070 48 H 2.675442 8.042483 6.624554 8.287289 6.081283 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977013 4.810020 0.000000 39 H 3.128244 4.679206 2.436525 0.000000 40 H 4.977242 6.168503 6.063167 4.950504 0.000000 41 H 4.501199 6.270268 4.793165 2.503316 4.298257 42 H 6.415372 7.181850 4.510658 5.360612 4.650403 43 H 6.817137 5.595813 6.657957 8.339782 9.342862 44 H 7.260022 8.336290 3.674930 4.696778 7.128560 45 H 7.993360 6.720312 7.462453 9.316098 11.186733 46 H 5.525655 4.944635 4.318880 5.993781 9.470371 47 H 9.725510 8.521621 8.810724 10.751668 13.286372 48 H 7.841995 7.221327 6.389033 8.062054 11.900617 41 42 43 44 45 41 H 0.000000 42 H 6.239351 0.000000 43 H 10.478930 7.598376 0.000000 44 H 5.837697 4.163681 9.288352 0.000000 45 H 11.662573 9.221009 2.269555 10.095563 0.000000 46 H 8.469985 7.912852 4.787379 7.344741 4.295206 47 H 13.207964 11.094223 4.716707 11.239992 2.456076 48 H 10.513074 10.057204 6.343987 8.868936 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0386062313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3406 450. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2624. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000251 -0.000001234 -0.000000482 2 9 0.000000051 -0.000000858 -0.000000167 3 9 0.000000054 0.000000172 -0.000000162 4 8 -0.000000098 0.000000384 0.000000206 5 7 0.000000059 -0.000000449 0.000001071 6 7 0.000000257 -0.000000197 -0.000000439 7 7 -0.000000330 -0.000000142 0.000000892 8 7 -0.000000322 -0.000000743 0.000001324 9 7 -0.000000087 0.000001037 0.000000148 10 6 -0.000000063 0.000000008 -0.000000081 11 6 0.000000013 -0.000000174 -0.000000596 12 6 -0.000000036 -0.000000411 0.000000371 13 6 0.000000044 0.000000017 -0.000000027 14 6 0.000000108 0.000000307 -0.000000861 15 6 0.000000153 -0.000000017 -0.000000507 16 6 0.000000012 -0.000000347 -0.000000346 17 6 -0.000000023 0.000000461 0.000000082 18 6 -0.000000044 -0.000000291 -0.000000422 19 6 0.000000103 -0.000000343 -0.000000181 20 6 0.000000014 0.000000535 -0.000000013 21 6 -0.000000123 -0.000000390 0.000001029 22 6 0.000000108 -0.000000544 -0.000000593 23 6 -0.000000073 0.000000087 -0.000000098 24 6 0.000000014 -0.000000043 -0.000000233 25 6 -0.000000075 0.000000431 0.000001807 26 6 0.000000024 -0.000000204 -0.000000333 27 6 -0.000000040 0.000000484 -0.000000126 28 6 0.000000042 0.000000058 -0.000000230 29 6 -0.000000069 0.000000761 -0.000000019 30 6 -0.000000014 0.000000537 -0.000000047 31 6 -0.000000078 0.000000829 0.000000064 32 1 0.000000141 -0.000000481 -0.000000645 33 1 0.000000025 -0.000000438 0.000000410 34 1 0.000000047 -0.000000783 0.000000245 35 1 0.000000057 0.000000619 -0.000000734 36 1 0.000000088 0.000000414 -0.000000897 37 1 0.000000164 0.000000179 -0.000001235 38 1 -0.000000153 0.000000440 0.000000510 39 1 -0.000000066 0.000000814 0.000000110 40 1 0.000000084 -0.000000662 -0.000000326 41 1 -0.000000089 0.000000882 0.000000052 42 1 -0.000000000 -0.000001039 0.000000947 43 1 0.000000121 -0.000001026 -0.000000565 44 1 -0.000000252 0.000000241 0.000001789 45 1 0.000000101 -0.000000553 -0.000000465 46 1 -0.000000029 0.000000641 -0.000000070 47 1 0.000000028 -0.000000096 -0.000000264 48 1 -0.000000099 0.000001126 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001807 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000058 Search for a local minimum. Step number 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= -8.19D-12 DEPred=-1.81D-11 R= 4.53D-01 Trust test= 4.53D-01 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-6.85471562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 -0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 -0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 -0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A59 2.25229 -0.00000 0.00000 0.00000 0.00000 2.25229 A60 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A61 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A62 2.12717 -0.00000 0.00000 -0.00000 -0.00000 2.12717 A63 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.07248 0.00000 0.00000 -0.00000 -0.00000 2.07248 A66 2.00425 -0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15646 0.00000 0.00000 0.00000 0.00000 2.15646 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A71 2.07318 0.00000 0.00000 -0.00000 -0.00000 2.07318 A72 2.10899 0.00000 0.00000 0.00000 0.00000 2.10899 A73 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 A74 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A75 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 -0.00000 -0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A84 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00645 0.00000 0.00000 0.00001 0.00001 0.00646 D2 3.12352 0.00000 0.00000 0.00000 0.00000 3.12353 D3 -0.00456 -0.00000 0.00000 -0.00001 -0.00001 -0.00456 D4 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13224 D5 -2.78680 0.00000 0.00000 -0.00000 -0.00000 -2.78680 D6 -0.70751 -0.00000 0.00000 -0.00000 -0.00000 -0.70751 D7 1.41694 -0.00000 0.00000 -0.00000 -0.00000 1.41694 D8 3.10924 0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00073 0.00000 0.00000 0.00000 0.00000 0.00074 D10 -0.99324 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00001 -0.00001 0.01445 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00001 -0.00001 -3.12796 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00423 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13070 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-1.814608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735718 2.573462 2 9 0 -3.567716 -1.080796 1.756223 3 9 0 -7.015165 -1.102654 -1.407334 4 8 0 -0.869541 0.254835 -1.276629 5 7 0 -2.101412 2.039943 0.701055 6 7 0 1.542116 -1.029969 0.243578 7 7 0 -1.792107 2.733225 -0.416292 8 7 0 -3.458188 3.759792 0.705536 9 7 0 8.625535 0.996975 -1.659494 10 6 0 -1.554068 -0.222828 -0.148141 11 6 0 -0.890935 -1.577608 0.259577 12 6 0 -1.412763 0.801643 1.002531 13 6 0 -3.035295 -0.462273 -0.472182 14 6 0 -0.803687 -2.531196 -0.935092 15 6 0 0.471257 -1.400489 0.875065 16 6 0 -3.968251 -0.876541 0.479096 17 6 0 -3.517113 -0.278014 -1.770391 18 6 0 2.642941 -0.980769 1.068928 19 6 0 -5.306172 -1.098198 0.197459 20 6 0 -4.851310 -0.488163 -2.104649 21 6 0 -3.097134 2.664159 1.352000 22 6 0 2.394494 -1.330956 2.373639 23 6 0 -5.726274 -0.895029 -1.109086 24 6 0 3.935803 -0.567074 0.504065 25 6 0 -2.635850 3.752550 -0.368690 26 6 0 5.120707 -0.612712 1.253607 27 6 0 3.993194 -0.111769 -0.821301 28 6 0 6.326434 -0.211329 0.702656 29 6 0 5.194618 0.291291 -1.382631 30 6 0 6.371499 0.245304 -0.622805 31 6 0 7.614124 0.659713 -1.195123 32 1 0 -1.539169 -2.019390 1.023188 33 1 0 -0.350882 1.020551 1.141929 34 1 0 -1.825744 0.413262 1.933566 35 1 0 -0.142110 -2.116929 -1.697047 36 1 0 -1.792074 -2.691358 -1.373485 37 1 0 -0.407294 -3.498349 -0.614841 38 1 0 -1.043317 1.214371 -1.337377 39 1 0 -2.808357 0.031740 -2.530126 40 1 0 -5.993345 -1.417628 0.971684 41 1 0 -5.213278 -0.341967 -3.116037 42 1 0 -3.514934 2.294118 2.278045 43 1 0 3.077214 -1.367811 3.210360 44 1 0 -2.648511 4.514070 -1.136243 45 1 0 5.108010 -0.972552 2.277368 46 1 0 3.076938 -0.078986 -1.400278 47 1 0 7.237934 -0.251479 1.289551 48 1 0 5.229508 0.643810 -2.408114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434425 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623873 4.273436 6.295121 0.000000 5 N 5.083536 3.605889 6.202111 2.935192 0.000000 6 N 2.562773 5.329266 8.715380 3.126954 4.786329 7 N 5.943741 4.734909 6.555644 2.780957 1.350842 8 N 7.164160 4.954516 6.384331 4.786939 2.190603 9 N 9.356668 12.831977 15.783013 9.531727 11.033013 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106756 6.364776 2.391284 3.840161 12 C 3.680471 2.958962 6.389108 2.405963 1.448624 13 C 5.015977 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121492 6.391104 2.807660 5.025572 15 C 1.752095 4.146317 7.832277 3.027809 4.299474 16 C 5.225332 1.353957 3.590743 3.736922 3.469903 17 C 6.255218 3.617185 3.612230 2.745426 3.672218 18 C 2.539673 6.249372 9.971246 4.400669 5.636393 19 C 6.528654 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671748 21 C 5.965250 3.795990 6.095389 4.204367 1.343442 22 C 1.713746 5.999311 10.143449 5.147146 5.862906 23 C 7.489792 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624606 11.129420 5.190158 6.579005 25 C 7.083943 5.361424 6.620437 4.022214 2.088780 26 C 4.709848 8.715528 12.433826 6.560321 7.713683 27 C 4.973598 8.046739 11.068390 4.897746 6.640155 28 C 6.084224 9.988002 13.536794 7.477763 8.723349 29 C 6.292200 9.408163 12.289120 6.065195 7.786629 30 C 6.770533 10.305645 13.477212 7.270505 8.761482 31 C 8.196128 11.695015 14.736589 8.493712 9.994607 32 H 2.772038 2.352298 6.060889 3.302977 4.110726 33 H 3.292278 3.891149 7.444421 2.589353 2.073134 34 H 3.408389 2.301767 6.355290 3.353323 2.059409 35 H 4.377548 4.973271 6.953529 2.516183 5.183565 36 H 4.786381 3.942320 5.459469 3.088770 5.175385 37 H 3.819860 4.631930 7.073285 3.839014 5.939217 38 H 5.213676 4.605513 6.405971 0.977034 2.440562 39 H 6.462998 4.493011 4.499415 2.319490 3.869520 40 H 6.929780 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470594 42 H 5.868738 3.415425 6.113239 4.877754 2.132966 43 H 2.449010 6.808230 11.101780 6.192167 6.687867 44 H 8.019498 6.365047 7.119603 4.617957 3.129902 45 H 4.442809 8.692039 12.671438 7.061763 7.970926 46 H 4.898034 7.424187 10.143889 3.962502 5.976685 47 H 6.786612 10.847472 14.530951 8.518967 9.634331 48 H 7.114954 9.884692 12.409017 6.215301 8.084461 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609533 10.634255 12.619147 0.000000 10 C 3.223550 2.977720 4.496187 10.363224 0.000000 11 C 2.493973 4.455580 5.939487 10.043630 1.562501 12 C 3.558388 2.426513 3.608685 10.387105 1.547112 13 C 4.667686 3.429263 4.403599 11.811607 1.535048 14 C 3.024192 5.381473 7.022433 10.093709 2.551651 15 C 1.297229 4.886513 6.488280 8.869277 2.556516 16 C 5.517532 4.309029 4.669799 12.910734 2.578575 17 C 5.497027 3.725157 4.736831 12.209905 2.547212 18 C 1.376750 5.972376 7.734904 6.866381 4.435157 19 C 6.848783 5.234992 5.222379 14.210224 3.868332 20 C 6.832541 4.752537 5.280439 13.565734 3.843193 21 C 6.033062 2.198800 1.322379 12.217592 3.600857 22 C 2.313937 6.467527 7.934240 7.778901 4.814401 23 C 7.394417 5.396467 5.486749 14.486443 4.333887 24 C 2.451910 6.674427 8.569332 5.396371 5.539184 25 C 6.379872 1.324081 1.352869 11.665254 4.125836 26 C 3.741734 7.859443 9.644512 4.833329 6.831510 27 C 2.825746 6.459700 8.534829 4.836368 5.589060 28 C 4.875512 8.708223 10.559765 3.510786 7.926304 29 C 4.210825 7.463992 9.553114 3.513664 6.879901 30 C 5.069505 8.536795 10.523254 2.592375 7.953557 31 C 6.464840 9.663499 11.654145 1.162900 9.269886 32 H 3.328823 4.972265 6.097743 10.936930 2.144730 33 H 2.931742 2.727349 4.165240 9.403435 2.158223 34 H 4.035029 3.302301 3.920739 11.067069 2.193609 35 H 2.790005 5.280797 7.162725 9.304268 2.824952 36 H 4.061026 5.508386 6.979656 11.054961 2.766180 37 H 3.260365 6.386677 7.983230 10.143531 3.501705 38 H 3.771067 1.927694 4.060082 9.676658 1.934086 39 H 5.267569 3.577581 4.978972 11.507544 2.704053 40 H 7.580475 6.066832 5.770921 15.048756 4.731674 41 H 7.575996 5.333839 5.874452 13.979521 4.713006 42 H 6.384542 3.228064 2.150396 12.828787 4.008290 43 H 3.357448 7.326758 8.676286 7.751874 5.834319 44 H 7.085311 2.103133 2.148642 11.821500 4.961085 45 H 4.105508 8.282524 9.911886 5.634793 7.129408 46 H 2.441783 5.708270 7.866291 5.657898 4.799453 47 H 5.843154 9.662298 11.438461 3.490120 8.908820 48 H 4.840440 7.591843 9.740648 3.495447 7.202461 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163789 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644592 1.396942 3.624532 4.915840 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574180 6.191600 4.755695 2.439139 23 C 5.071455 5.093525 2.798980 5.190297 6.527000 24 C 4.937444 5.543376 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169194 6.689520 8.337947 6.600714 4.730885 27 C 5.212648 5.777981 7.045878 5.373699 4.116127 28 C 7.358903 7.810967 9.438495 7.674805 5.977201 29 C 6.574464 7.043219 8.314339 6.644274 5.501768 30 C 7.539533 7.971573 9.434571 7.699985 6.305959 31 C 8.913910 9.291637 10.732736 9.006056 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465573 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718949 38 H 3.220036 2.404580 2.743661 3.774722 3.745174 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154346 5.089975 3.427464 5.639892 6.465346 41 H 5.621764 5.719647 3.427543 5.384583 7.025902 42 H 5.094099 2.876376 3.923199 6.399904 5.613216 43 H 4.949479 5.453525 7.193322 5.796519 3.499383 44 H 6.491990 4.459096 5.035332 7.285576 6.982859 45 H 6.358059 6.877024 8.610101 6.906333 4.863031 46 H 4.554668 5.167824 6.194163 4.613998 3.703124 47 H 8.300481 8.719290 10.425324 8.649498 6.876042 48 H 7.036412 7.468412 8.560270 6.974948 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424611 0.000000 21 C 3.749315 4.310695 6.805446 4.513108 4.996267 22 C 6.654345 7.295805 1.373546 8.005635 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797606 1.470274 9.262300 9.166513 25 C 4.891065 4.357389 7.234410 5.566049 5.089740 26 C 9.125713 9.157976 2.511752 10.491470 10.523047 27 C 8.103118 7.571864 2.480184 9.406866 8.945049 28 C 10.318577 10.149671 3.780782 11.677298 11.528207 29 C 9.422740 8.738920 3.760231 10.709526 10.101956 30 C 10.458640 9.968725 4.274034 11.783286 11.343953 31 C 11.803156 11.185468 5.703488 13.113488 12.551171 32 H 2.739084 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601887 5.471381 5.750681 34 H 2.892994 4.130121 4.760259 4.172764 5.125797 35 H 4.573130 3.844169 4.086317 5.594149 4.999558 36 H 3.385464 2.992912 5.344235 4.165922 3.840260 37 H 4.555325 4.623508 4.298514 5.515393 5.570460 38 H 4.028241 2.921366 4.919090 5.086809 4.241242 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673525 4.796426 7.078579 4.364078 5.360502 43 H 7.572300 8.335508 2.219036 8.912431 9.585645 44 H 5.780114 4.911282 7.940750 6.351336 5.550898 45 H 9.253190 9.552983 2.745352 10.620593 10.891499 46 H 7.335041 6.607428 2.664309 8.594654 7.969986 47 H 11.252828 11.181905 4.657736 12.619992 12.558919 48 H 9.759417 8.818153 4.628111 10.992004 10.148711 21 22 23 24 25 21 C 0.000000 22 C 6.867508 0.000000 23 C 5.063313 8.846823 0.000000 24 C 7.786017 2.540563 9.801303 0.000000 25 C 2.087619 7.659423 5.630177 7.912488 0.000000 26 C 8.847626 3.033576 11.104910 1.402816 9.047184 27 C 7.918445 3.774905 9.755223 1.402566 7.686484 28 C 9.873891 4.416549 12.207278 2.425100 9.858126 29 C 9.047754 4.958019 10.988542 2.425083 8.621172 30 C 9.970243 5.223012 12.161125 2.803999 9.669420 31 C 11.190920 6.628980 13.430966 4.233473 10.738277 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207410 3.818872 6.134440 4.615528 3.868703 34 H 2.649753 4.587631 5.116981 6.016640 4.136122 35 H 6.394346 4.860309 5.746445 4.886340 6.514143 36 H 6.149229 5.780915 4.332971 6.391115 6.576132 37 H 7.005727 4.634503 5.942483 5.357874 7.589637 38 H 3.681413 5.662938 5.141184 5.599651 3.149106 39 H 4.699354 7.278290 3.375277 7.419474 4.306506 40 H 5.019329 8.504636 2.161953 9.976477 6.308733 41 H 5.786036 9.433601 2.144037 9.841824 5.563822 42 H 1.081225 6.933371 5.151052 8.175996 3.147224 43 H 7.604792 1.080540 9.817461 2.949981 8.465624 44 H 3.132855 8.480301 6.223481 8.477136 1.081300 45 H 9.022548 2.738776 11.351467 2.164044 9.449634 46 H 7.295138 4.034304 8.845748 2.145321 6.955629 47 H 10.738645 5.079315 13.199936 3.408909 10.783025 48 H 9.356989 5.899336 11.139329 3.408914 8.699848 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711244 4.899737 6.804193 6.136595 6.993262 34 H 7.054654 6.459488 8.268207 7.765147 8.588250 35 H 6.218221 4.678498 7.157650 5.863364 7.011508 36 H 7.681726 6.358342 8.739055 7.596718 8.708124 37 H 6.509746 5.556604 7.608114 6.806782 7.743839 38 H 6.931567 5.233681 7.778662 6.306025 7.511937 39 H 8.809201 7.014398 9.693007 8.088987 9.378339 40 H 11.146727 10.229909 12.381619 11.560005 12.577644 41 H 11.223116 9.490939 12.155840 10.570241 11.864576 42 H 9.169157 8.471495 10.276752 9.657544 10.504958 43 H 2.928296 4.320990 4.264207 5.322742 5.305432 44 H 9.610204 8.099989 10.308278 8.911074 9.992326 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308631 3.266093 0.000000 34 H 9.947891 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236408 4.734749 0.000000 36 H 9.986894 2.501909 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848699 4.879250 1.774771 38 H 8.676357 4.034271 2.581471 3.457317 3.469740 39 H 10.526381 4.294650 4.527794 4.586463 3.524156 40 H 13.934619 4.494937 6.149072 4.652556 6.469011 41 H 13.009055 5.783253 6.605272 6.127337 5.557047 42 H 11.772430 4.907613 3.594990 2.551402 6.828956 43 H 6.640985 5.149686 4.662030 5.370420 5.916745 44 H 10.962720 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844985 5.921249 7.079239 6.683512 46 H 4.601502 5.562984 4.407011 5.949211 3.821459 47 H 2.673087 8.957343 7.696102 9.110812 8.177085 48 H 2.675442 8.042478 6.624613 8.287335 6.081248 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128244 4.679204 2.436521 0.000000 40 H 4.977237 6.168503 6.063164 4.950504 0.000000 41 H 4.501196 6.270264 4.793161 2.503316 4.298256 42 H 6.415363 7.181844 4.510656 5.360607 4.650393 43 H 6.817138 5.595815 6.657954 8.339776 9.342869 44 H 7.260025 8.336293 3.674932 4.696781 7.128556 45 H 7.993383 6.720350 7.462428 9.316087 11.186733 46 H 5.525620 4.944575 4.318938 5.993790 9.470385 47 H 9.725524 8.521642 8.810709 10.751657 13.286373 48 H 7.841965 7.221277 6.389080 8.062059 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598378 0.000000 44 H 5.837698 4.163681 9.288348 0.000000 45 H 11.662566 9.220971 2.269545 10.095513 0.000000 46 H 8.469986 7.912929 4.787384 7.344838 4.295206 47 H 13.207955 11.094204 4.716704 11.239962 2.456075 48 H 10.513073 10.057279 6.343992 8.869034 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380368066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2423 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000050 -0.000000620 -0.000000691 2 9 0.000000144 -0.000000804 -0.000000364 3 9 -0.000000021 0.000000155 -0.000000175 4 8 0.000000008 0.000000439 0.000000106 5 7 -0.000000190 -0.000000349 0.000000647 6 7 -0.000000051 0.000000189 -0.000000287 7 7 0.000000053 0.000000281 0.000001253 8 7 0.000000064 -0.000000175 0.000001656 9 7 -0.000000099 0.000001054 0.000000154 10 6 0.000000087 -0.000000058 0.000000052 11 6 0.000000125 -0.000000118 -0.000000465 12 6 0.000000014 -0.000000494 0.000000367 13 6 -0.000000009 0.000000018 -0.000000034 14 6 0.000000072 0.000000296 -0.000000879 15 6 0.000000061 -0.000000575 -0.000000522 16 6 0.000000078 -0.000000429 0.000000064 17 6 -0.000000102 0.000000486 -0.000000080 18 6 0.000000162 -0.000000249 -0.000000406 19 6 -0.000000003 -0.000000341 -0.000000275 20 6 -0.000000097 0.000000519 0.000000011 21 6 -0.000000161 -0.000000824 0.000001166 22 6 0.000000174 -0.000000945 -0.000000540 23 6 0.000000098 0.000000147 -0.000000158 24 6 0.000000021 0.000000046 -0.000000331 25 6 -0.000000432 -0.000000385 0.000001256 26 6 0.000000067 -0.000000215 -0.000000353 27 6 -0.000000012 0.000000504 -0.000000086 28 6 0.000000006 0.000000043 -0.000000203 29 6 -0.000000092 0.000000762 0.000000004 30 6 -0.000000045 0.000000550 -0.000000067 31 6 -0.000000055 0.000000808 0.000000052 32 1 0.000000093 -0.000000442 -0.000000666 33 1 -0.000000054 -0.000000448 0.000000430 34 1 -0.000000000 -0.000000841 0.000000261 35 1 0.000000061 0.000000620 -0.000000756 36 1 0.000000083 0.000000409 -0.000000914 37 1 0.000000148 0.000000220 -0.000001243 38 1 -0.000000070 0.000000450 0.000000519 39 1 -0.000000084 0.000000767 0.000000144 40 1 0.000000109 -0.000000664 -0.000000299 41 1 -0.000000059 0.000000883 0.000000078 42 1 -0.000000106 -0.000001022 0.000001033 43 1 0.000000181 -0.000001043 -0.000000550 44 1 -0.000000263 0.000000295 0.000001780 45 1 0.000000120 -0.000000606 -0.000000470 46 1 -0.000000030 0.000000679 -0.000000089 47 1 0.000000067 -0.000000126 -0.000000253 48 1 -0.000000110 0.000001153 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000049 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= 3.64D-12 DEPred=-1.81D-11 R=-2.00D-01 Trust test=-2.00D-01 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.96791204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.441595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735717 2.573463 2 9 0 -3.567710 -1.080794 1.756226 3 9 0 -7.015169 -1.102654 -1.407321 4 8 0 -0.869541 0.254826 -1.276636 5 7 0 -2.101407 2.039943 0.701044 6 7 0 1.542114 -1.029968 0.243579 7 7 0 -1.792100 2.733219 -0.416306 8 7 0 -3.458174 3.759798 0.705523 9 7 0 8.625530 0.996992 -1.659485 10 6 0 -1.554067 -0.222832 -0.148144 11 6 0 -0.890936 -1.577611 0.259578 12 6 0 -1.412760 0.801642 1.002524 13 6 0 -3.035296 -0.462276 -0.472182 14 6 0 -0.803688 -2.531202 -0.935090 15 6 0 0.471255 -1.400491 0.875066 16 6 0 -3.968249 -0.876541 0.479100 17 6 0 -3.517117 -0.278020 -1.770391 18 6 0 2.642939 -0.980771 1.068930 19 6 0 -5.306171 -1.098196 0.197467 20 6 0 -4.851315 -0.488167 -2.104643 21 6 0 -3.097123 2.664166 1.351989 22 6 0 2.394492 -1.330960 2.373640 23 6 0 -5.726277 -0.895029 -1.109077 24 6 0 3.935801 -0.567073 0.504067 25 6 0 -2.635841 3.752546 -0.368708 26 6 0 5.120709 -0.612738 1.253601 27 6 0 3.993187 -0.111738 -0.821289 28 6 0 6.326436 -0.211351 0.702652 29 6 0 5.194610 0.291325 -1.382617 30 6 0 6.371496 0.245312 -0.622800 31 6 0 7.614120 0.659726 -1.195116 32 1 0 -1.539171 -2.019390 1.023189 33 1 0 -0.350879 1.020548 1.141922 34 1 0 -1.825742 0.413265 1.933560 35 1 0 -0.142110 -2.116938 -1.697045 36 1 0 -1.792075 -2.691364 -1.373483 37 1 0 -0.407297 -3.498355 -0.614836 38 1 0 -1.043314 1.214362 -1.337386 39 1 0 -2.808363 0.031731 -2.530128 40 1 0 -5.993342 -1.417624 0.971695 41 1 0 -5.213286 -0.341974 -3.116031 42 1 0 -3.514923 2.294131 2.278037 43 1 0 3.077213 -1.367814 3.210361 44 1 0 -2.648502 4.514064 -1.136263 45 1 0 5.108016 -0.972604 2.277352 46 1 0 3.076927 -0.078936 -1.400259 47 1 0 7.237940 -0.251522 1.289539 48 1 0 5.229497 0.643868 -2.408092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623874 4.273435 6.295123 0.000000 5 N 5.083535 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329258 8.715380 3.126953 4.786321 7 N 5.943740 4.734911 6.555645 2.780956 1.350842 8 N 7.164158 4.954524 6.384337 4.786940 2.190603 9 N 9.356667 12.831967 15.783015 9.531724 11.032997 10 C 3.868399 2.901290 5.673028 1.403647 2.478074 11 C 2.836042 3.106752 6.364775 2.391283 3.840160 12 C 3.680470 2.958960 6.389106 2.405964 1.448624 13 C 5.015975 2.373148 4.138110 2.419065 2.917140 14 C 3.915305 4.121491 6.391107 2.807658 5.025572 15 C 1.752094 4.146310 7.832275 3.027809 4.299472 16 C 5.225327 1.353957 3.590743 3.736923 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672217 18 C 2.539673 6.249364 9.971245 4.400670 5.636388 19 C 6.528648 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134267 4.671747 21 C 5.965248 3.795996 6.095392 4.204368 1.343442 22 C 1.713746 5.999303 10.143447 5.147149 5.862906 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624598 11.129420 5.190157 6.578997 25 C 7.083942 5.361427 6.620438 4.022212 2.088780 26 C 4.709848 8.715523 12.433827 6.560325 7.713689 27 C 4.973597 8.046727 11.068389 4.897738 6.640128 28 C 6.084225 9.987997 13.536795 7.477766 8.723351 29 C 6.292200 9.408151 12.289121 6.065187 7.786602 30 C 6.770532 10.305637 13.477214 7.270503 8.761469 31 C 8.196128 11.695006 14.736591 8.493709 9.994593 32 H 2.772038 2.352292 6.060886 3.302977 4.110726 33 H 3.292276 3.891145 7.444420 2.589355 2.073134 34 H 3.408388 2.301763 6.355285 3.353323 2.059409 35 H 4.377547 4.973270 6.953535 2.516181 5.183564 36 H 4.786381 3.942321 5.459474 3.088768 5.175385 37 H 3.819860 4.631927 7.073287 3.839013 5.939216 38 H 5.213676 4.605513 6.405974 0.977035 2.440561 39 H 6.462999 4.493011 4.499415 2.319493 3.869519 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754752 5.470592 42 H 5.868736 3.415434 6.113243 4.877756 2.132966 43 H 2.449011 6.808222 11.101777 6.192169 6.687868 44 H 8.019497 6.365051 7.119605 4.617955 3.129902 45 H 4.442810 8.692037 12.671438 7.061771 7.970945 46 H 4.898033 7.424172 10.143887 3.962486 5.976643 47 H 6.786613 10.847468 14.530953 8.518972 9.634341 48 H 7.114953 9.884678 12.409018 6.215288 8.084423 6 7 8 9 10 6 N 0.000000 7 N 5.070899 0.000000 8 N 6.939606 2.255696 0.000000 9 N 7.609533 10.634237 12.619122 0.000000 10 C 3.223547 2.977719 4.496189 10.363220 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558381 2.426513 3.608685 10.387094 1.547111 13 C 4.667684 3.429263 4.403603 11.811605 1.535048 14 C 3.024194 5.381471 7.022434 10.093714 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517528 4.309030 4.669805 12.910730 2.578574 17 C 5.497028 3.725156 4.736834 12.209907 2.547213 18 C 1.376749 5.972371 7.734897 6.866381 4.435155 19 C 6.848780 5.234994 5.222387 14.210221 3.868332 20 C 6.832543 4.752537 5.280444 13.565737 3.843193 21 C 6.033053 2.198800 1.322379 12.217571 3.600859 22 C 2.313937 6.467527 7.934238 7.778900 4.814402 23 C 7.394417 5.396468 5.486755 14.486444 4.333887 24 C 2.451910 6.674419 8.569321 5.396371 5.539182 25 C 6.379863 1.324081 1.352869 11.665233 4.125835 26 C 3.741733 7.859450 9.644516 4.833329 6.831512 27 C 2.825747 6.459671 8.534795 4.836368 5.589051 28 C 4.875512 8.708225 10.559764 3.510786 7.926305 29 C 4.210826 7.463962 9.553078 3.513664 6.879893 30 C 5.069505 8.536781 10.523234 2.592375 7.953553 31 C 6.464841 9.663483 11.654122 1.162900 9.269882 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931733 2.727349 4.165239 9.403422 2.158223 34 H 4.035023 3.302301 3.920739 11.067059 2.193609 35 H 2.790007 5.280794 7.162725 9.304272 2.824952 36 H 4.061027 5.508384 6.979659 11.054965 2.766180 37 H 3.260370 6.386674 7.983231 10.143539 3.501704 38 H 3.771062 1.927692 4.060082 9.676649 1.934087 39 H 5.267572 3.577579 4.978973 11.507548 2.704054 40 H 7.580471 6.066835 5.770930 15.048751 4.731673 41 H 7.575998 5.333839 5.874455 13.979528 4.713006 42 H 6.384534 3.228064 2.150396 12.828766 4.008293 43 H 3.357448 7.326759 8.676283 7.751873 5.834320 44 H 7.085303 2.103133 2.148642 11.821478 4.961083 45 H 4.105506 8.282544 9.911906 5.634794 7.129414 46 H 2.441786 5.708223 7.866241 5.657898 4.799438 47 H 5.843153 9.662309 11.438470 3.490120 8.908824 48 H 4.840442 7.591800 9.740597 3.495447 7.202449 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840870 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430587 5.906455 4.277753 2.220352 19 C 4.441621 4.406376 2.451469 4.858862 5.824875 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620230 6.122289 5.429753 22 C 3.914605 4.574180 6.191600 4.755694 2.439139 23 C 5.071455 5.093523 2.798980 5.190300 6.526999 24 C 4.937444 5.543370 7.039903 5.328389 3.582639 25 C 5.643582 3.476210 4.234973 6.569860 6.144495 26 C 6.169193 6.689524 8.337948 6.600708 4.730885 27 C 5.212650 5.777960 7.045873 5.373711 4.116128 28 C 7.358902 7.810969 9.438497 7.674801 5.977201 29 C 6.574466 7.043200 8.314334 6.644285 5.501769 30 C 7.539533 7.971564 9.434569 7.699989 6.305959 31 C 8.913910 9.291627 10.732734 9.006061 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139316 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163328 4.173768 3.550876 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702848 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774720 3.745173 39 H 3.748195 3.875577 2.128540 3.623740 4.939889 40 H 5.154343 5.089973 3.427464 5.639893 6.465342 41 H 5.621765 5.719646 3.427543 5.384587 7.025903 42 H 5.094102 2.876377 3.923204 6.399907 5.613214 43 H 4.949479 5.453526 7.193322 5.796518 3.499384 44 H 6.491988 4.459096 5.035332 7.285573 6.982857 45 H 6.358056 6.877039 8.610105 6.906320 4.863029 46 H 4.554671 5.167792 6.194154 4.614018 3.703126 47 H 8.300479 8.719297 10.425327 8.649491 6.876041 48 H 7.036414 7.468385 8.560263 6.974964 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638266 6.819229 0.000000 19 C 1.385093 2.783140 7.997599 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749320 4.310697 6.805440 4.513113 4.996269 22 C 6.654341 7.295807 1.373546 8.005631 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910145 7.797608 1.470274 9.262297 9.166515 25 C 4.891067 4.357387 7.234405 5.566051 5.089739 26 C 9.125711 9.157980 2.511752 10.491469 10.523051 27 C 8.103110 7.571863 2.480184 9.406860 8.945050 28 C 10.318575 10.149676 3.780782 11.677296 11.528211 29 C 9.422733 8.738919 3.760231 10.709521 10.101957 30 C 10.458636 9.968727 4.274034 11.783283 11.343956 31 C 11.803152 11.185470 5.703488 13.113485 12.551174 32 H 2.739080 3.840408 4.309393 3.964935 4.806067 33 H 4.138073 4.493652 3.601882 5.471379 5.750681 34 H 2.892990 4.130118 4.760255 4.172759 5.125794 35 H 4.573132 3.844174 4.086318 5.594152 4.999564 36 H 3.385466 2.992914 5.344236 4.165926 3.840263 37 H 4.555325 4.623510 4.298515 5.515393 5.570463 38 H 4.028243 2.921370 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647870 1.083359 3.410568 41 H 3.841985 2.166063 8.924250 3.399966 1.084112 42 H 3.673532 4.796429 7.078572 4.364084 5.360505 43 H 7.572296 8.335510 2.219036 8.912426 9.585646 44 H 5.780117 4.911280 7.940745 6.351339 5.550897 45 H 9.253190 9.552989 2.745352 10.620593 10.891503 46 H 7.335031 6.607424 2.664310 8.594647 7.969985 47 H 11.252827 11.181910 4.657736 12.619992 12.558924 48 H 9.759408 8.818151 4.628111 10.991998 10.148712 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063316 8.846821 0.000000 24 C 7.786007 2.540563 9.801303 0.000000 25 C 2.087619 7.659423 5.630178 7.912479 0.000000 26 C 8.847630 3.033577 11.104911 1.402816 9.047191 27 C 7.918414 3.774904 9.755221 1.402566 7.686451 28 C 9.873890 4.416549 12.207279 2.425100 9.858129 29 C 9.047723 4.958018 10.988541 2.425083 8.621138 30 C 9.970226 5.223011 12.161125 2.803999 9.669404 31 C 11.190901 6.628979 13.430967 4.233473 10.738258 32 H 4.946820 4.215609 4.831418 5.688060 6.037824 33 H 3.207408 3.818872 6.134438 4.615520 3.868704 34 H 2.649754 4.587632 5.116976 6.016634 4.136122 35 H 6.394347 4.860308 5.746450 4.886341 6.514140 36 H 6.149232 5.780914 4.332975 6.391116 6.576130 37 H 7.005729 4.634502 5.942485 5.357877 7.589635 38 H 3.681413 5.662940 5.141187 5.599647 3.149104 39 H 4.699355 7.278294 3.375277 7.419478 4.306503 40 H 5.019335 8.504630 2.161953 9.976472 6.308737 41 H 5.786037 9.433603 2.144037 9.841828 5.563821 42 H 1.081225 6.933369 5.151056 8.175985 3.147224 43 H 7.604790 1.080540 9.817459 2.949980 8.465625 44 H 3.132855 8.480301 6.223482 8.477127 1.081300 45 H 9.022567 2.738778 11.351468 2.164044 9.449657 46 H 7.295093 4.034303 8.845745 2.145321 6.955579 47 H 10.738653 5.079315 13.199938 3.408909 10.783037 48 H 9.356945 5.899335 11.139328 3.408914 8.699799 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711250 4.899712 6.804195 6.136572 6.993251 34 H 7.054659 6.459470 8.268209 7.765130 8.588242 35 H 6.218215 4.678510 7.157646 5.863376 7.011512 36 H 7.681721 6.358352 8.739051 7.596728 8.708128 37 H 6.509738 5.556622 7.608109 6.806800 7.743845 38 H 6.931572 5.233664 7.778664 6.306008 7.511930 39 H 8.809207 7.014399 9.693013 8.088989 9.378344 40 H 11.146724 10.229902 12.381616 11.559999 12.577639 41 H 11.223121 9.490943 12.155846 10.570246 11.864581 42 H 9.169160 8.471466 10.276751 9.657514 10.504941 43 H 2.928298 4.320988 4.264207 5.322740 5.305431 44 H 9.610213 8.099955 10.308281 8.911039 9.992309 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308619 3.266092 0.000000 34 H 9.947882 2.613179 1.780647 0.000000 35 H 8.253539 3.059570 4.236406 4.734748 0.000000 36 H 9.986898 2.501909 4.709840 4.536120 1.776806 37 H 9.053700 2.480242 4.848697 4.879249 1.774771 38 H 8.676349 4.034271 2.581471 3.457316 3.469738 39 H 10.526386 4.294649 4.527796 4.586461 3.524161 40 H 13.934615 4.494932 6.149069 4.652551 6.469013 41 H 13.009061 5.783251 6.605273 6.127333 5.557054 42 H 11.772411 4.907617 3.594989 2.551402 6.828958 43 H 6.640984 5.149686 4.662030 5.370421 5.916744 44 H 10.962700 6.969926 4.761707 5.188189 7.111024 45 H 4.582913 6.844982 5.921267 7.079253 6.683499 46 H 4.601502 5.562987 4.406972 5.949183 3.821484 47 H 2.673087 8.957342 7.696111 9.110819 8.177078 48 H 2.675442 8.042480 6.624581 8.287310 6.081266 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810021 0.000000 39 H 3.128245 4.679206 2.436524 0.000000 40 H 4.977240 6.168503 6.063166 4.950504 0.000000 41 H 4.501199 6.270267 4.793165 2.503316 4.298257 42 H 6.415369 7.181848 4.510658 5.360609 4.650400 43 H 6.817138 5.595814 6.657955 8.339781 9.342862 44 H 7.260022 8.336290 3.674930 4.696778 7.128560 45 H 7.993372 6.720330 7.462440 9.316095 11.186731 46 H 5.525638 4.944606 4.318907 5.993788 9.470377 47 H 9.725517 8.521632 8.810716 10.751665 13.286371 48 H 7.841980 7.221303 6.389055 8.062059 11.900623 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478929 7.598376 0.000000 44 H 5.837696 4.163681 9.288349 0.000000 45 H 11.662571 9.220989 2.269550 10.095537 0.000000 46 H 8.469988 7.912888 4.787382 7.344786 4.295206 47 H 13.207962 11.094211 4.716706 11.239976 2.456076 48 H 10.513077 10.057238 6.343989 8.868981 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0384784506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 3314 2886. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000256 -0.000001180 -0.000000606 2 9 0.000000057 -0.000000848 -0.000000183 3 9 0.000000012 0.000000165 -0.000000167 4 8 -0.000000135 0.000000406 0.000000199 5 7 -0.000000047 -0.000000323 0.000001027 6 7 0.000000120 -0.000000236 -0.000000479 7 7 -0.000000344 -0.000000187 0.000000909 8 7 -0.000000423 -0.000000714 0.000001389 9 7 -0.000000132 0.000001019 0.000000170 10 6 -0.000000067 -0.000000017 -0.000000037 11 6 0.000000052 -0.000000164 -0.000000562 12 6 -0.000000036 -0.000000389 0.000000364 13 6 -0.000000008 0.000000018 -0.000000091 14 6 0.000000112 0.000000297 -0.000000869 15 6 0.000000095 -0.000000052 -0.000000455 16 6 0.000000054 -0.000000339 -0.000000376 17 6 0.000000038 0.000000462 0.000000169 18 6 0.000000002 -0.000000261 -0.000000390 19 6 0.000000106 -0.000000343 -0.000000167 20 6 0.000000004 0.000000535 -0.000000019 21 6 -0.000000010 -0.000000526 0.000001095 22 6 0.000000097 -0.000000602 -0.000000476 23 6 -0.000000047 0.000000094 -0.000000097 24 6 0.000000067 -0.000000023 -0.000000247 25 6 0.000000060 0.000000357 0.000001756 26 6 0.000000060 -0.000000202 -0.000000325 27 6 -0.000000036 0.000000490 -0.000000144 28 6 0.000000023 0.000000054 -0.000000210 29 6 -0.000000048 0.000000770 -0.000000029 30 6 -0.000000046 0.000000534 -0.000000042 31 6 -0.000000007 0.000000854 0.000000028 32 1 0.000000171 -0.000000475 -0.000000669 33 1 -0.000000004 -0.000000427 0.000000421 34 1 0.000000055 -0.000000780 0.000000219 35 1 0.000000043 0.000000608 -0.000000724 36 1 0.000000103 0.000000416 -0.000000895 37 1 0.000000156 0.000000190 -0.000001244 38 1 -0.000000120 0.000000434 0.000000508 39 1 -0.000000075 0.000000802 0.000000121 40 1 0.000000082 -0.000000664 -0.000000325 41 1 -0.000000093 0.000000883 0.000000040 42 1 -0.000000010 -0.000001009 0.000000925 43 1 0.000000139 -0.000001022 -0.000000561 44 1 -0.000000266 0.000000280 0.000001757 45 1 0.000000102 -0.000000571 -0.000000468 46 1 -0.000000053 0.000000653 -0.000000085 47 1 0.000000038 -0.000000104 -0.000000270 48 1 -0.000000098 0.000001137 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001757 RMS 0.000000499 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 0.000000047 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= 4.23D-11 DEPred=-8.44D-12 R=-5.01D+00 Trust test=-5.01D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-4.90416056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 -0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 -0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 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-0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00000 -0.00000 0.01445 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00000 -0.00000 -3.12796 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00423 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-9.197374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735718 2.573462 2 9 0 -3.567716 -1.080798 1.756223 3 9 0 -7.015165 -1.102653 -1.407335 4 8 0 -0.869541 0.254836 -1.276629 5 7 0 -2.101413 2.039942 0.701056 6 7 0 1.542117 -1.029969 0.243577 7 7 0 -1.792108 2.733225 -0.416291 8 7 0 -3.458188 3.759791 0.705537 9 7 0 8.625535 0.996973 -1.659495 10 6 0 -1.554068 -0.222828 -0.148141 11 6 0 -0.890935 -1.577608 0.259577 12 6 0 -1.412764 0.801643 1.002532 13 6 0 -3.035295 -0.462273 -0.472182 14 6 0 -0.803686 -2.531195 -0.935093 15 6 0 0.471257 -1.400489 0.875065 16 6 0 -3.968251 -0.876542 0.479096 17 6 0 -3.517113 -0.278013 -1.770391 18 6 0 2.642941 -0.980769 1.068928 19 6 0 -5.306172 -1.098199 0.197458 20 6 0 -4.851310 -0.488161 -2.104649 21 6 0 -3.097134 2.664159 1.352001 22 6 0 2.394493 -1.330956 2.373639 23 6 0 -5.726274 -0.895028 -1.109086 24 6 0 3.935803 -0.567074 0.504065 25 6 0 -2.635850 3.752550 -0.368689 26 6 0 5.120707 -0.612708 1.253608 27 6 0 3.993195 -0.111773 -0.821303 28 6 0 6.326434 -0.211325 0.702658 29 6 0 5.194619 0.291286 -1.382633 30 6 0 6.371500 0.245303 -0.622806 31 6 0 7.614125 0.659712 -1.195124 32 1 0 -1.539168 -2.019390 1.023188 33 1 0 -0.350883 1.020551 1.141930 34 1 0 -1.825744 0.413261 1.933567 35 1 0 -0.142110 -2.116928 -1.697048 36 1 0 -1.792074 -2.691357 -1.373486 37 1 0 -0.407293 -3.498348 -0.614842 38 1 0 -1.043317 1.214371 -1.337376 39 1 0 -2.808357 0.031741 -2.530126 40 1 0 -5.993345 -1.417629 0.971683 41 1 0 -5.213278 -0.341966 -3.116037 42 1 0 -3.514935 2.294117 2.278046 43 1 0 3.077214 -1.367811 3.210360 44 1 0 -2.648512 4.514071 -1.136241 45 1 0 5.108009 -0.972545 2.277370 46 1 0 3.076939 -0.078993 -1.400280 47 1 0 7.237933 -0.251473 1.289553 48 1 0 5.229510 0.643802 -2.408116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434424 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623873 4.273436 6.295121 0.000000 5 N 5.083535 3.605889 6.202111 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126955 4.786330 7 N 5.943740 4.734909 6.555643 2.780957 1.350842 8 N 7.164159 4.954517 6.384331 4.786940 2.190603 9 N 9.356668 12.831977 15.783013 9.531728 11.033014 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680470 2.958961 6.389108 2.405963 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121492 6.391104 2.807660 5.025572 15 C 1.752095 4.146317 7.832277 3.027809 4.299474 16 C 5.225332 1.353957 3.590743 3.736922 3.469903 17 C 6.255218 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249371 9.971246 4.400669 5.636393 19 C 6.528653 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965249 3.795991 6.095389 4.204367 1.343442 22 C 1.713746 5.999310 10.143449 5.147146 5.862906 23 C 7.489792 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624606 11.129420 5.190158 6.579006 25 C 7.083942 5.361424 6.620436 4.022214 2.088780 26 C 4.709848 8.715527 12.433826 6.560320 7.713681 27 C 4.973598 8.046740 11.068390 4.897747 6.640158 28 C 6.084225 9.988002 13.536794 7.477763 8.723349 29 C 6.292201 9.408163 12.289121 6.065196 7.786632 30 C 6.770533 10.305646 13.477213 7.270506 8.761484 31 C 8.196128 11.695015 14.736590 8.493713 9.994609 32 H 2.772038 2.352297 6.060890 3.302977 4.110726 33 H 3.292277 3.891148 7.444421 2.589354 2.073134 34 H 3.408389 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973271 6.953529 2.516182 5.183565 36 H 4.786382 3.942320 5.459470 3.088770 5.175385 37 H 3.819861 4.631930 7.073285 3.839014 5.939217 38 H 5.213676 4.605513 6.405971 0.977034 2.440562 39 H 6.462998 4.493011 4.499415 2.319490 3.869519 40 H 6.929780 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868737 3.415426 6.113239 4.877754 2.132966 43 H 2.449010 6.808229 11.101780 6.192166 6.687867 44 H 8.019497 6.365048 7.119602 4.617957 3.129902 45 H 4.442810 8.692038 12.671437 7.061762 7.970923 46 H 4.898034 7.424188 10.143889 3.962504 5.976691 47 H 6.786612 10.847471 14.530950 8.518966 9.634330 48 H 7.114955 9.884693 12.409018 6.215302 8.084466 6 7 8 9 10 6 N 0.000000 7 N 5.070908 0.000000 8 N 6.939616 2.255696 0.000000 9 N 7.609533 10.634256 12.619149 0.000000 10 C 3.223550 2.977720 4.496187 10.363225 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387106 1.547112 13 C 4.667686 3.429263 4.403600 11.811608 1.535048 14 C 3.024192 5.381473 7.022433 10.093708 2.551651 15 C 1.297229 4.886513 6.488280 8.869277 2.556516 16 C 5.517532 4.309029 4.669799 12.910735 2.578575 17 C 5.497028 3.725156 4.736831 12.209905 2.547212 18 C 1.376750 5.972376 7.734904 6.866381 4.435157 19 C 6.848783 5.234992 5.222380 14.210224 3.868332 20 C 6.832541 4.752536 5.280439 13.565734 3.843193 21 C 6.033062 2.198800 1.322379 12.217594 3.600858 22 C 2.313937 6.467526 7.934239 7.778901 4.814401 23 C 7.394418 5.396466 5.486749 14.486444 4.333887 24 C 2.451910 6.674428 8.569333 5.396371 5.539184 25 C 6.379872 1.324081 1.352869 11.665255 4.125836 26 C 3.741734 7.859442 9.644510 4.833329 6.831509 27 C 2.825746 6.459703 8.534832 4.836368 5.589061 28 C 4.875513 8.708222 10.559763 3.510786 7.926304 29 C 4.210825 7.463995 9.553117 3.513664 6.879902 30 C 5.069505 8.536796 10.523255 2.592375 7.953557 31 C 6.464841 9.663500 11.654146 1.162900 9.269887 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931743 2.727349 4.165240 9.403437 2.158223 34 H 4.035030 3.302301 3.920739 11.067071 2.193609 35 H 2.790005 5.280797 7.162725 9.304267 2.824952 36 H 4.061025 5.508385 6.979656 11.054961 2.766180 37 H 3.260365 6.386676 7.983230 10.143530 3.501705 38 H 3.771067 1.927693 4.060082 9.676658 1.934087 39 H 5.267569 3.577580 4.978971 11.507544 2.704053 40 H 7.580475 6.066832 5.770922 15.048756 4.731674 41 H 7.575996 5.333838 5.874452 13.979522 4.713006 42 H 6.384542 3.228064 2.150396 12.828788 4.008291 43 H 3.357448 7.326757 8.676285 7.751874 5.834319 44 H 7.085312 2.103133 2.148642 11.821502 4.961085 45 H 4.105509 8.282521 9.911882 5.634794 7.129407 46 H 2.441783 5.708276 7.866297 5.657898 4.799455 47 H 5.843154 9.662296 11.438459 3.490120 8.908820 48 H 4.840440 7.591849 9.740653 3.495447 7.202462 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624532 4.915840 18 C 3.674173 4.430592 5.906456 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858860 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574180 6.191600 4.755696 2.439139 23 C 5.071455 5.093525 2.798980 5.190297 6.527000 24 C 4.937444 5.543376 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169195 6.689519 8.337946 6.600715 4.730886 27 C 5.212648 5.777983 7.045879 5.373698 4.116127 28 C 7.358903 7.810967 9.438495 7.674805 5.977201 29 C 6.574464 7.043222 8.314340 6.644273 5.501768 30 C 7.539533 7.971574 9.434572 7.699985 6.305959 31 C 8.913910 9.291638 10.732737 9.006056 7.716908 32 H 1.094751 2.823939 2.626622 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550873 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702850 4.018022 1.093194 2.718949 38 H 3.220036 2.404580 2.743661 3.774722 3.745173 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621764 5.719646 3.427543 5.384583 7.025902 42 H 5.094100 2.876376 3.923200 6.399904 5.613216 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035332 7.285575 6.982859 45 H 6.358060 6.877022 8.610100 6.906335 4.863031 46 H 4.554668 5.167829 6.194165 4.613995 3.703124 47 H 8.300481 8.719289 10.425324 8.649499 6.876042 48 H 7.036412 7.468415 8.560271 6.974945 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424611 0.000000 21 C 3.749316 4.310695 6.805446 4.513109 4.996267 22 C 6.654345 7.295805 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797606 1.470274 9.262300 9.166513 25 C 4.891065 4.357388 7.234410 5.566049 5.089740 26 C 9.125712 9.157976 2.511752 10.491470 10.523047 27 C 8.103118 7.571864 2.480184 9.406866 8.945049 28 C 10.318577 10.149671 3.780782 11.677298 11.528207 29 C 9.422740 8.738920 3.760231 10.709526 10.101956 30 C 10.458641 9.968725 4.274034 11.783286 11.343954 31 C 11.803157 11.185469 5.703488 13.113489 12.551171 32 H 2.739084 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601887 5.471381 5.750681 34 H 2.892993 4.130120 4.760259 4.172764 5.125797 35 H 4.573130 3.844169 4.086318 5.594149 4.999558 36 H 3.385463 2.992912 5.344236 4.165922 3.840260 37 H 4.555325 4.623508 4.298514 5.515393 5.570460 38 H 4.028241 2.921366 4.919089 5.086809 4.241242 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673526 4.796426 7.078579 4.364079 5.360503 43 H 7.572300 8.335508 2.219037 8.912431 9.585645 44 H 5.780115 4.911281 7.940750 6.351336 5.550897 45 H 9.253189 9.552983 2.745353 10.620593 10.891499 46 H 7.335042 6.607429 2.664310 8.594655 7.969986 47 H 11.252827 11.181904 4.657736 12.619992 12.558918 48 H 9.759418 8.818154 4.628111 10.992005 10.148712 21 22 23 24 25 21 C 0.000000 22 C 6.867508 0.000000 23 C 5.063313 8.846823 0.000000 24 C 7.786018 2.540563 9.801303 0.000000 25 C 2.087619 7.659422 5.630177 7.912489 0.000000 26 C 8.847624 3.033577 11.104910 1.402816 9.047182 27 C 7.918448 3.774905 9.755224 1.402567 7.686487 28 C 9.873890 4.416549 12.207278 2.425100 9.858125 29 C 9.047758 4.958019 10.988543 2.425083 8.621176 30 C 9.970244 5.223012 12.161125 2.803999 9.669421 31 C 11.190922 6.628980 13.430966 4.233473 10.738278 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207409 3.818872 6.134439 4.615528 3.868703 34 H 2.649753 4.587632 5.116981 6.016640 4.136121 35 H 6.394346 4.860309 5.746445 4.886340 6.514142 36 H 6.149229 5.780915 4.332971 6.391115 6.576132 37 H 7.005727 4.634504 5.942483 5.357874 7.589636 38 H 3.681413 5.662938 5.141184 5.599651 3.149106 39 H 4.699354 7.278290 3.375277 7.419474 4.306505 40 H 5.019330 8.504636 2.161953 9.976477 6.308734 41 H 5.786036 9.433601 2.144037 9.841824 5.563822 42 H 1.081225 6.933371 5.151052 8.175996 3.147224 43 H 7.604792 1.080540 9.817461 2.949981 8.465624 44 H 3.132855 8.480300 6.223480 8.477136 1.081300 45 H 9.022544 2.738776 11.351466 2.164044 9.449630 46 H 7.295143 4.034304 8.845749 2.145321 6.955635 47 H 10.738642 5.079315 13.199936 3.408909 10.783022 48 H 9.356994 5.899337 11.139330 3.408914 8.699854 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810711 6.135812 8.077099 7.514725 8.391472 33 H 5.711243 4.899740 6.804193 6.136598 6.993263 34 H 7.054654 6.459491 8.268207 7.765150 8.588251 35 H 6.218222 4.678496 7.157651 5.863363 7.011508 36 H 7.681727 6.358341 8.739055 7.596717 8.708124 37 H 6.509747 5.556601 7.608115 6.806780 7.743838 38 H 6.931566 5.233683 7.778661 6.306027 7.511938 39 H 8.809200 7.014398 9.693007 8.088988 9.378340 40 H 11.146727 10.229909 12.381619 11.560005 12.577644 41 H 11.223116 9.490940 12.155840 10.570242 11.864576 42 H 9.169155 8.471498 10.276751 9.657547 10.504959 43 H 2.928296 4.320990 4.264207 5.322743 5.305433 44 H 9.610203 8.099993 10.308276 8.911078 9.992327 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308632 3.266093 0.000000 34 H 9.947893 2.613180 1.780647 0.000000 35 H 8.253534 3.059570 4.236408 4.734749 0.000000 36 H 9.986893 2.501908 4.709842 4.536120 1.776806 37 H 9.053692 2.480242 4.848699 4.879250 1.774771 38 H 8.676357 4.034271 2.581471 3.457317 3.469740 39 H 10.526381 4.294650 4.527794 4.586462 3.524156 40 H 13.934620 4.494937 6.149072 4.652556 6.469010 41 H 13.009055 5.783253 6.605272 6.127336 5.557047 42 H 11.772432 4.907613 3.594990 2.551402 6.828956 43 H 6.640986 5.149686 4.662030 5.370421 5.916745 44 H 10.962721 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844986 5.921246 7.079237 6.683514 46 H 4.601503 5.562984 4.407016 5.949214 3.821456 47 H 2.673087 8.957343 7.696101 9.110811 8.177087 48 H 2.675442 8.042478 6.624617 8.287338 6.081246 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128245 4.679204 2.436521 0.000000 40 H 4.977236 6.168503 6.063164 4.950504 0.000000 41 H 4.501196 6.270264 4.793161 2.503316 4.298257 42 H 6.415364 7.181845 4.510657 5.360608 4.650394 43 H 6.817139 5.595816 6.657953 8.339776 9.342869 44 H 7.260025 8.336293 3.674932 4.696780 7.128556 45 H 7.993385 6.720353 7.462426 9.316087 11.186732 46 H 5.525618 4.944571 4.318941 5.993791 9.470386 47 H 9.725525 8.521644 8.810707 10.751656 13.286372 48 H 7.841963 7.221274 6.389083 8.062060 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598378 0.000000 44 H 5.837697 4.163681 9.288348 0.000000 45 H 11.662566 9.220968 2.269545 10.095509 0.000000 46 H 8.469987 7.912934 4.787385 7.344844 4.295206 47 H 13.207955 11.094202 4.716704 11.239959 2.456075 48 H 10.513073 10.057284 6.343992 8.869040 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380203359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2802 2618. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 -0.000000649 -0.000000619 2 9 0.000000154 -0.000000820 -0.000000283 3 9 0.000000013 0.000000162 -0.000000166 4 8 0.000000023 0.000000436 0.000000108 5 7 -0.000000202 -0.000000401 0.000000723 6 7 0.000000020 0.000000195 -0.000000309 7 7 0.000000077 0.000000293 0.000001238 8 7 0.000000061 -0.000000214 0.000001708 9 7 -0.000000118 0.000001040 0.000000161 10 6 0.000000054 -0.000000044 0.000000030 11 6 0.000000097 -0.000000130 -0.000000504 12 6 -0.000000000 -0.000000504 0.000000363 13 6 0.000000010 0.000000019 -0.000000020 14 6 0.000000086 0.000000302 -0.000000893 15 6 0.000000127 -0.000000541 -0.000000526 16 6 0.000000035 -0.000000405 -0.000000060 17 6 -0.000000097 0.000000480 -0.000000054 18 6 0.000000097 -0.000000258 -0.000000444 19 6 0.000000007 -0.000000344 -0.000000257 20 6 -0.000000091 0.000000518 0.000000014 21 6 -0.000000168 -0.000000773 0.000001112 22 6 0.000000179 -0.000000924 -0.000000554 23 6 0.000000058 0.000000137 -0.000000157 24 6 0.000000031 0.000000034 -0.000000304 25 6 -0.000000461 -0.000000343 0.000001227 26 6 -0.000000002 -0.000000227 -0.000000346 27 6 -0.000000062 0.000000480 -0.000000052 28 6 0.000000003 -0.000000003 -0.000000070 29 6 -0.000000201 0.000000765 -0.000000066 30 6 -0.000000102 0.000000534 -0.000000040 31 6 0.000000156 0.000000885 -0.000000043 32 1 0.000000083 -0.000000449 -0.000000649 33 1 -0.000000025 -0.000000453 0.000000431 34 1 0.000000008 -0.000000839 0.000000262 35 1 0.000000053 0.000000615 -0.000000742 36 1 0.000000084 0.000000410 -0.000000910 37 1 0.000000148 0.000000216 -0.000001236 38 1 -0.000000077 0.000000447 0.000000519 39 1 -0.000000083 0.000000770 0.000000136 40 1 0.000000107 -0.000000662 -0.000000306 41 1 -0.000000065 0.000000882 0.000000073 42 1 -0.000000087 -0.000001018 0.000001011 43 1 0.000000167 -0.000001044 -0.000000560 44 1 -0.000000261 0.000000291 0.000001781 45 1 0.000000126 -0.000000607 -0.000000488 46 1 -0.000000023 0.000000688 -0.000000080 47 1 0.000000101 -0.000000127 -0.000000260 48 1 -0.000000092 0.000001178 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001781 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000051 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -2.50D-11 DEPred=-9.20D-12 R= 2.72D+00 Trust test= 2.72D+00 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-5.60284460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A67 2.12247 -0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A78 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A79 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A80 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A81 2.08977 -0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00001 -0.00001 0.00645 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13223 D5 -2.78680 0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D10 -0.99325 0.00000 0.00000 0.00000 0.00000 -0.99324 D11 1.09056 -0.00000 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0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.290082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735716 2.573464 2 9 0 -3.567710 -1.080791 1.756227 3 9 0 -7.015169 -1.102654 -1.407319 4 8 0 -0.869541 0.254824 -1.276637 5 7 0 -2.101406 2.039943 0.701041 6 7 0 1.542114 -1.029968 0.243580 7 7 0 -1.792100 2.733218 -0.416310 8 7 0 -3.458172 3.759799 0.705519 9 7 0 8.625530 0.996995 -1.659484 10 6 0 -1.554067 -0.222833 -0.148145 11 6 0 -0.890936 -1.577612 0.259579 12 6 0 -1.412760 0.801643 1.002522 13 6 0 -3.035296 -0.462277 -0.472182 14 6 0 -0.803688 -2.531204 -0.935088 15 6 0 0.471255 -1.400491 0.875067 16 6 0 -3.968249 -0.876540 0.479101 17 6 0 -3.517117 -0.278022 -1.770391 18 6 0 2.642939 -0.980771 1.068930 19 6 0 -5.306171 -1.098196 0.197468 20 6 0 -4.851316 -0.488169 -2.104643 21 6 0 -3.097122 2.664168 1.351987 22 6 0 2.394492 -1.330959 2.373641 23 6 0 -5.726277 -0.895030 -1.109076 24 6 0 3.935800 -0.567073 0.504068 25 6 0 -2.635840 3.752546 -0.368713 26 6 0 5.120711 -0.612749 1.253598 27 6 0 3.993185 -0.111727 -0.821285 28 6 0 6.326437 -0.211360 0.702649 29 6 0 5.194607 0.291338 -1.382613 30 6 0 6.371496 0.245314 -0.622798 31 6 0 7.614120 0.659729 -1.195114 32 1 0 -1.539171 -2.019389 1.023191 33 1 0 -0.350878 1.020549 1.141919 34 1 0 -1.825741 0.413266 1.933559 35 1 0 -0.142110 -2.116941 -1.697043 36 1 0 -1.792075 -2.691366 -1.373481 37 1 0 -0.407297 -3.498356 -0.614832 38 1 0 -1.043314 1.214360 -1.337388 39 1 0 -2.808364 0.031727 -2.530129 40 1 0 -5.993342 -1.417622 0.971697 41 1 0 -5.213287 -0.341977 -3.116030 42 1 0 -3.514920 2.294134 2.278035 43 1 0 3.077213 -1.367812 3.210361 44 1 0 -2.648501 4.514062 -1.136269 45 1 0 5.108019 -0.972625 2.277346 46 1 0 3.076923 -0.078917 -1.400252 47 1 0 7.237943 -0.251540 1.289534 48 1 0 5.229493 0.643889 -2.408084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623875 4.273435 6.295123 0.000000 5 N 5.083536 3.605890 6.202110 2.935192 0.000000 6 N 2.562773 5.329258 8.715380 3.126953 4.786321 7 N 5.943741 4.734910 6.555644 2.780956 1.350842 8 N 7.164158 4.954523 6.384338 4.786941 2.190602 9 N 9.356668 12.831967 15.783016 9.531724 11.032995 10 C 3.868399 2.901290 5.673028 1.403647 2.478074 11 C 2.836042 3.106752 6.364775 2.391284 3.840160 12 C 3.680471 2.958960 6.389106 2.405964 1.448624 13 C 5.015975 2.373148 4.138110 2.419065 2.917140 14 C 3.915305 4.121491 6.391107 2.807658 5.025572 15 C 1.752094 4.146310 7.832275 3.027810 4.299472 16 C 5.225327 1.353957 3.590743 3.736923 3.469904 17 C 6.255218 3.617185 3.612230 2.745428 3.672217 18 C 2.539673 6.249364 9.971245 4.400670 5.636387 19 C 6.528648 2.335011 2.344363 4.866963 4.513537 20 C 7.397161 4.111588 2.355019 4.134267 4.671747 21 C 5.965248 3.795996 6.095393 4.204368 1.343442 22 C 1.713746 5.999303 10.143447 5.147150 5.862907 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624597 11.129420 5.190157 6.578997 25 C 7.083943 5.361427 6.620438 4.022213 2.088780 26 C 4.709848 8.715524 12.433828 6.560327 7.713693 27 C 4.973597 8.046725 11.068389 4.897735 6.640120 28 C 6.084224 9.987997 13.536796 7.477768 8.723355 29 C 6.292200 9.408149 12.289120 6.065185 7.786594 30 C 6.770532 10.305636 13.477214 7.270503 8.761467 31 C 8.196128 11.695005 14.736592 8.493709 9.994591 32 H 2.772038 2.352293 6.060886 3.302977 4.110726 33 H 3.292277 3.891145 7.444420 2.589355 2.073134 34 H 3.408389 2.301763 6.355285 3.353323 2.059409 35 H 4.377547 4.973270 6.953536 2.516181 5.183564 36 H 4.786381 3.942322 5.459474 3.088767 5.175385 37 H 3.819859 4.631927 7.073287 3.839013 5.939216 38 H 5.213677 4.605513 6.405974 0.977035 2.440562 39 H 6.463000 4.493011 4.499415 2.319492 3.869519 40 H 6.929772 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754752 5.470592 42 H 5.868736 3.415434 6.113244 4.877757 2.132966 43 H 2.449011 6.808222 11.101777 6.192170 6.687868 44 H 8.019498 6.365050 7.119604 4.617955 3.129902 45 H 4.442810 8.692039 12.671439 7.061774 7.970955 46 H 4.898033 7.424168 10.143886 3.962480 5.976630 47 H 6.786613 10.847470 14.530954 8.518975 9.634348 48 H 7.114953 9.884675 12.409017 6.215285 8.084411 6 7 8 9 10 6 N 0.000000 7 N 5.070899 0.000000 8 N 6.939605 2.255696 0.000000 9 N 7.609534 10.634236 12.619119 0.000000 10 C 3.223547 2.977719 4.496189 10.363219 0.000000 11 C 2.493973 4.455578 5.939488 10.043631 1.562500 12 C 3.558380 2.426513 3.608685 10.387092 1.547111 13 C 4.667684 3.429263 4.403604 11.811605 1.535048 14 C 3.024195 5.381471 7.022435 10.093715 2.551651 15 C 1.297229 4.886510 6.488277 8.869278 2.556515 16 C 5.517528 4.309030 4.669806 12.910730 2.578574 17 C 5.497029 3.725156 4.736835 12.209908 2.547213 18 C 1.376749 5.972372 7.734896 6.866381 4.435155 19 C 6.848780 5.234993 5.222388 14.210221 3.868332 20 C 6.832543 4.752537 5.280445 13.565738 3.843193 21 C 6.033052 2.198800 1.322379 12.217568 3.600859 22 C 2.313937 6.467528 7.934238 7.778900 4.814402 23 C 7.394417 5.396467 5.486756 14.486444 4.333887 24 C 2.451910 6.674419 8.569319 5.396371 5.539181 25 C 6.379862 1.324081 1.352869 11.665231 4.125835 26 C 3.741733 7.859456 9.644521 4.833329 6.831514 27 C 2.825748 6.459662 8.534785 4.836369 5.589049 28 C 4.875512 8.708230 10.559768 3.510786 7.926306 29 C 4.210826 7.463954 9.553068 3.513664 6.879890 30 C 5.069505 8.536779 10.523231 2.592375 7.953553 31 C 6.464841 9.663482 11.654119 1.162900 9.269882 32 H 3.328823 4.972265 6.097746 10.936931 2.144730 33 H 2.931732 2.727350 4.165238 9.403420 2.158223 34 H 4.035022 3.302301 3.920739 11.067057 2.193609 35 H 2.790007 5.280794 7.162726 9.304274 2.824952 36 H 4.061028 5.508383 6.979660 11.054967 2.766180 37 H 3.260370 6.386674 7.983231 10.143542 3.501704 38 H 3.771062 1.927692 4.060082 9.676648 1.934087 39 H 5.267572 3.577579 4.978974 11.507549 2.704054 40 H 7.580471 6.066834 5.770930 15.048751 4.731673 41 H 7.575999 5.333839 5.874456 13.979529 4.713006 42 H 6.384533 3.228064 2.150396 12.828762 4.008294 43 H 3.357448 7.326759 8.676283 7.751872 5.834321 44 H 7.085303 2.103133 2.148642 11.821476 4.961084 45 H 4.105505 8.282554 9.911918 5.634794 7.129417 46 H 2.441787 5.708208 7.866224 5.657899 4.799433 47 H 5.843153 9.662317 11.438478 3.490121 8.908826 48 H 4.840442 7.591787 9.740582 3.495447 7.202445 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840870 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674172 4.430587 5.906455 4.277753 2.220352 19 C 4.441621 4.406376 2.451469 4.858863 5.824875 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620231 6.122290 5.429753 22 C 3.914605 4.574180 6.191600 4.755694 2.439139 23 C 5.071455 5.093523 2.798980 5.190300 6.526999 24 C 4.937444 5.543369 7.039903 5.328389 3.582639 25 C 5.643582 3.476210 4.234973 6.569861 6.144495 26 C 6.169192 6.689528 8.337949 6.600706 4.730884 27 C 5.212650 5.777954 7.045871 5.373715 4.116128 28 C 7.358902 7.810971 9.438498 7.674799 5.977200 29 C 6.574466 7.043194 8.314333 6.644289 5.501769 30 C 7.539534 7.971562 9.434569 7.699990 6.305959 31 C 8.913911 9.291625 10.732734 9.006062 7.716909 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139316 2.570710 34 H 2.763994 1.090055 2.831464 4.235992 3.112284 35 H 2.163327 4.173768 3.550876 1.090814 2.739574 36 H 2.172414 4.241507 2.706802 1.093046 3.441654 37 H 2.165124 4.702848 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774720 3.745173 39 H 3.748195 3.875578 2.128540 3.623740 4.939889 40 H 5.154344 5.089973 3.427464 5.639894 6.465342 41 H 5.621765 5.719646 3.427543 5.384587 7.025903 42 H 5.094102 2.876377 3.923205 6.399908 5.613214 43 H 4.949479 5.453526 7.193322 5.796518 3.499384 44 H 6.491989 4.459096 5.035332 7.285573 6.982857 45 H 6.358055 6.877046 8.610107 6.906315 4.863028 46 H 4.554672 5.167782 6.194151 4.614026 3.703127 47 H 8.300479 8.719302 10.425329 8.649488 6.876041 48 H 7.036416 7.468376 8.560260 6.974970 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638266 6.819230 0.000000 19 C 1.385093 2.783140 7.997599 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749321 4.310698 6.805439 4.513113 4.996270 22 C 6.654341 7.295807 1.373546 8.005631 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910145 7.797608 1.470274 9.262296 9.166515 25 C 4.891067 4.357388 7.234405 5.566051 5.089740 26 C 9.125712 9.157981 2.511751 10.491470 10.523051 27 C 8.103109 7.571862 2.480184 9.406859 8.945049 28 C 10.318576 10.149677 3.780782 11.677297 11.528212 29 C 9.422731 8.738918 3.760231 10.709520 10.101957 30 C 10.458636 9.968727 4.274034 11.783283 11.343957 31 C 11.803152 11.185471 5.703488 13.113486 12.551175 32 H 2.739080 3.840407 4.309393 3.964935 4.806067 33 H 4.138073 4.493652 3.601881 5.471379 5.750681 34 H 2.892989 4.130118 4.760255 4.172759 5.125794 35 H 4.573132 3.844174 4.086318 5.594152 4.999565 36 H 3.385467 2.992914 5.344236 4.165926 3.840264 37 H 4.555325 4.623510 4.298515 5.515394 5.570463 38 H 4.028243 2.921370 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647870 1.083359 3.410568 41 H 3.841984 2.166063 8.924250 3.399966 1.084112 42 H 3.673533 4.796431 7.078571 4.364085 5.360507 43 H 7.572296 8.335510 2.219036 8.912426 9.585646 44 H 5.780116 4.911281 7.940745 6.351339 5.550897 45 H 9.253192 9.552990 2.745352 10.620594 10.891505 46 H 7.335028 6.607422 2.664310 8.594645 7.969983 47 H 11.252829 11.181912 4.657736 12.619993 12.558925 48 H 9.759406 8.818150 4.628111 10.991996 10.148711 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063317 8.846821 0.000000 24 C 7.786006 2.540563 9.801303 0.000000 25 C 2.087619 7.659424 5.630178 7.912478 0.000000 26 C 8.847634 3.033577 11.104911 1.402816 9.047197 27 C 7.918406 3.774903 9.755221 1.402566 7.686442 28 C 9.873893 4.416549 12.207280 2.425100 9.858133 29 C 9.047714 4.958017 10.988540 2.425083 8.621129 30 C 9.970223 5.223011 12.161125 2.803999 9.669402 31 C 11.190898 6.628979 13.430967 4.233473 10.738256 32 H 4.946820 4.215609 4.831418 5.688060 6.037824 33 H 3.207408 3.818873 6.134438 4.615519 3.868704 34 H 2.649754 4.587632 5.116976 6.016633 4.136121 35 H 6.394348 4.860307 5.746451 4.886342 6.514140 36 H 6.149233 5.780914 4.332976 6.391116 6.576131 37 H 7.005729 4.634501 5.942485 5.357878 7.589635 38 H 3.681414 5.662940 5.141187 5.599646 3.149105 39 H 4.699356 7.278295 3.375277 7.419478 4.306503 40 H 5.019335 8.504630 2.161953 9.976472 6.308736 41 H 5.786038 9.433603 2.144037 9.841828 5.563821 42 H 1.081225 6.933368 5.151057 8.175984 3.147224 43 H 7.604790 1.080540 9.817459 2.949980 8.465625 44 H 3.132856 8.480302 6.223482 8.477126 1.081300 45 H 9.022577 2.738778 11.351469 2.164044 9.449668 46 H 7.295078 4.034302 8.845743 2.145321 6.955563 47 H 10.738660 5.079316 13.199940 3.408909 10.783046 48 H 9.356932 5.899335 11.139327 3.408914 8.699784 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810708 6.135815 8.077098 7.514727 8.391472 33 H 5.711254 4.899704 6.804198 6.136565 6.993249 34 H 7.054661 6.459464 8.268211 7.765124 8.588240 35 H 6.218212 4.678515 7.157644 5.863380 7.011513 36 H 7.681719 6.358356 8.739050 7.596732 8.708129 37 H 6.509734 5.556629 7.608106 6.806806 7.743847 38 H 6.931575 5.233659 7.778667 6.306003 7.511929 39 H 8.809208 7.014398 9.693015 8.088988 9.378344 40 H 11.146724 10.229901 12.381616 11.559997 12.577639 41 H 11.223122 9.490942 12.155847 10.570246 11.864582 42 H 9.169164 8.471457 10.276753 9.657505 10.504938 43 H 2.928298 4.320987 4.264207 5.322739 5.305430 44 H 9.610219 8.099946 10.308286 8.911029 9.992307 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157455 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308617 3.266092 0.000000 34 H 9.947880 2.613179 1.780647 0.000000 35 H 8.253541 3.059570 4.236406 4.734747 0.000000 36 H 9.986899 2.501909 4.709840 4.536120 1.776806 37 H 9.053703 2.480242 4.848697 4.879249 1.774771 38 H 8.676348 4.034271 2.581471 3.457316 3.469739 39 H 10.526386 4.294649 4.527796 4.586461 3.524161 40 H 13.934615 4.494933 6.149069 4.652551 6.469014 41 H 13.009062 5.783251 6.605273 6.127333 5.557054 42 H 11.772408 4.907617 3.594988 2.551402 6.828959 43 H 6.640984 5.149686 4.662031 5.370421 5.916744 44 H 10.962698 6.969926 4.761707 5.188189 7.111024 45 H 4.582914 6.844980 5.921275 7.079260 6.683494 46 H 4.601503 5.562988 4.406959 5.949173 3.821493 47 H 2.673088 8.957341 7.696116 9.110823 8.177074 48 H 2.675443 8.042482 6.624571 8.287302 6.081273 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810021 0.000000 39 H 3.128244 4.679206 2.436524 0.000000 40 H 4.977241 6.168503 6.063166 4.950504 0.000000 41 H 4.501199 6.270267 4.793165 2.503316 4.298257 42 H 6.415370 7.181848 4.510658 5.360611 4.650401 43 H 6.817138 5.595814 6.657956 8.339781 9.342862 44 H 7.260023 8.336291 3.674930 4.696778 7.128559 45 H 7.993366 6.720322 7.462446 9.316096 11.186732 46 H 5.525645 4.944618 4.318897 5.993786 9.470375 47 H 9.725514 8.521627 8.810720 10.751666 13.286372 48 H 7.841986 7.221312 6.389047 8.062057 11.900621 41 42 43 44 45 41 H 0.000000 42 H 6.239349 0.000000 43 H 10.478929 7.598375 0.000000 44 H 5.837697 4.163681 9.288350 0.000000 45 H 11.662572 9.220998 2.269552 10.095549 0.000000 46 H 8.469987 7.912874 4.787381 7.344769 4.295206 47 H 13.207963 11.094217 4.716706 11.239985 2.456076 48 H 10.513076 10.057225 6.343988 8.868965 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0384767453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3433 498. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3089 1983. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000261 -0.000001193 -0.000000628 2 9 0.000000044 -0.000000842 -0.000000241 3 9 -0.000000001 0.000000162 -0.000000174 4 8 -0.000000123 0.000000406 0.000000192 5 7 0.000000041 -0.000000389 0.000001020 6 7 0.000000109 -0.000000224 -0.000000455 7 7 -0.000000383 -0.000000168 0.000000955 8 7 -0.000000399 -0.000000651 0.000001322 9 7 -0.000000097 0.000001035 0.000000154 10 6 -0.000000064 -0.000000012 -0.000000017 11 6 0.000000051 -0.000000155 -0.000000538 12 6 -0.000000040 -0.000000386 0.000000379 13 6 0.000000001 0.000000015 -0.000000067 14 6 0.000000112 0.000000300 -0.000000854 15 6 0.000000044 -0.000000063 -0.000000470 16 6 0.000000071 -0.000000350 -0.000000289 17 6 0.000000022 0.000000462 0.000000132 18 6 0.000000049 -0.000000289 -0.000000364 19 6 0.000000121 -0.000000345 -0.000000154 20 6 0.000000010 0.000000540 -0.000000033 21 6 -0.000000016 -0.000000530 0.000001059 22 6 0.000000093 -0.000000577 -0.000000503 23 6 -0.000000044 0.000000099 -0.000000106 24 6 0.000000056 -0.000000020 -0.000000260 25 6 0.000000016 0.000000372 0.000001764 26 6 0.000000101 -0.000000190 -0.000000349 27 6 0.000000014 0.000000508 -0.000000157 28 6 0.000000047 0.000000094 -0.000000330 29 6 0.000000048 0.000000766 0.000000029 30 6 -0.000000024 0.000000538 -0.000000046 31 6 -0.000000216 0.000000781 0.000000124 32 1 0.000000169 -0.000000467 -0.000000677 33 1 -0.000000018 -0.000000435 0.000000412 34 1 0.000000057 -0.000000777 0.000000216 35 1 0.000000054 0.000000613 -0.000000741 36 1 0.000000097 0.000000415 -0.000000898 37 1 0.000000158 0.000000186 -0.000001245 38 1 -0.000000134 0.000000424 0.000000509 39 1 -0.000000074 0.000000806 0.000000115 40 1 0.000000081 -0.000000664 -0.000000324 41 1 -0.000000092 0.000000883 0.000000043 42 1 -0.000000020 -0.000001026 0.000000959 43 1 0.000000140 -0.000001020 -0.000000558 44 1 -0.000000263 0.000000266 0.000001775 45 1 0.000000100 -0.000000567 -0.000000454 46 1 -0.000000055 0.000000649 -0.000000088 47 1 0.000000003 -0.000000102 -0.000000278 48 1 -0.000000107 0.000001123 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000499 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 0.000000049 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= -1.77D-11 DEPred=-1.29D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-5.33609605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.147355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735718 2.573462 2 9 0 -3.567716 -1.080797 1.756223 3 9 0 -7.015165 -1.102653 -1.407333 4 8 0 -0.869541 0.254835 -1.276630 5 7 0 -2.101412 2.039942 0.701055 6 7 0 1.542116 -1.029970 0.243578 7 7 0 -1.792107 2.733224 -0.416292 8 7 0 -3.458187 3.759792 0.705536 9 7 0 8.625535 0.996976 -1.659494 10 6 0 -1.554068 -0.222829 -0.148141 11 6 0 -0.890935 -1.577609 0.259577 12 6 0 -1.412763 0.801643 1.002531 13 6 0 -3.035295 -0.462273 -0.472182 14 6 0 -0.803687 -2.531196 -0.935093 15 6 0 0.471256 -1.400490 0.875065 16 6 0 -3.968251 -0.876541 0.479097 17 6 0 -3.517113 -0.278014 -1.770391 18 6 0 2.642941 -0.980769 1.068928 19 6 0 -5.306172 -1.098198 0.197459 20 6 0 -4.851310 -0.488162 -2.104648 21 6 0 -3.097133 2.664160 1.351999 22 6 0 2.394493 -1.330956 2.373639 23 6 0 -5.726274 -0.895028 -1.109085 24 6 0 3.935803 -0.567074 0.504065 25 6 0 -2.635849 3.752550 -0.368691 26 6 0 5.120707 -0.612712 1.253607 27 6 0 3.993194 -0.111768 -0.821301 28 6 0 6.326434 -0.211328 0.702657 29 6 0 5.194618 0.291291 -1.382631 30 6 0 6.371499 0.245304 -0.622805 31 6 0 7.614124 0.659714 -1.195123 32 1 0 -1.539169 -2.019390 1.023188 33 1 0 -0.350882 1.020551 1.141929 34 1 0 -1.825744 0.413262 1.933566 35 1 0 -0.142110 -2.116930 -1.697048 36 1 0 -1.792074 -2.691358 -1.373486 37 1 0 -0.407294 -3.498349 -0.614841 38 1 0 -1.043317 1.214370 -1.337377 39 1 0 -2.808358 0.031740 -2.530126 40 1 0 -5.993345 -1.417628 0.971684 41 1 0 -5.213279 -0.341967 -3.116036 42 1 0 -3.514933 2.294119 2.278045 43 1 0 3.077214 -1.367811 3.210360 44 1 0 -2.648511 4.514070 -1.136244 45 1 0 5.108010 -0.972552 2.277368 46 1 0 3.076938 -0.078986 -1.400278 47 1 0 7.237934 -0.251479 1.289551 48 1 0 5.229508 0.643811 -2.408113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434424 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623873 4.273436 6.295121 0.000000 5 N 5.083536 3.605889 6.202111 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126955 4.786329 7 N 5.943740 4.734909 6.555643 2.780957 1.350842 8 N 7.164160 4.954517 6.384331 4.786939 2.190603 9 N 9.356668 12.831976 15.783014 9.531727 11.033012 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680471 2.958961 6.389108 2.405963 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121492 6.391104 2.807659 5.025572 15 C 1.752095 4.146316 7.832277 3.027809 4.299474 16 C 5.225332 1.353957 3.590743 3.736922 3.469903 17 C 6.255218 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249371 9.971246 4.400669 5.636392 19 C 6.528653 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965250 3.795991 6.095390 4.204367 1.343442 22 C 1.713746 5.999310 10.143449 5.147147 5.862906 23 C 7.489792 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624605 11.129420 5.190158 6.579005 25 C 7.083943 5.361424 6.620437 4.022214 2.088780 26 C 4.709848 8.715527 12.433826 6.560321 7.713682 27 C 4.973598 8.046739 11.068390 4.897746 6.640155 28 C 6.084225 9.988002 13.536794 7.477763 8.723349 29 C 6.292200 9.408162 12.289121 6.065195 7.786628 30 C 6.770533 10.305645 13.477213 7.270505 8.761482 31 C 8.196128 11.695015 14.736590 8.493713 9.994607 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292278 3.891148 7.444421 2.589354 2.073134 34 H 3.408389 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973271 6.953530 2.516182 5.183565 36 H 4.786381 3.942320 5.459470 3.088770 5.175385 37 H 3.819860 4.631930 7.073285 3.839014 5.939217 38 H 5.213676 4.605513 6.405971 0.977034 2.440562 39 H 6.462998 4.493011 4.499415 2.319490 3.869519 40 H 6.929779 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868738 3.415427 6.113239 4.877754 2.132966 43 H 2.449010 6.808229 11.101780 6.192167 6.687867 44 H 8.019498 6.365048 7.119603 4.617957 3.129902 45 H 4.442810 8.692038 12.671438 7.061763 7.970926 46 H 4.898034 7.424186 10.143889 3.962502 5.976685 47 H 6.786612 10.847471 14.530951 8.518967 9.634331 48 H 7.114954 9.884691 12.409018 6.215301 8.084461 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609534 10.634254 12.619146 0.000000 10 C 3.223550 2.977720 4.496187 10.363224 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387105 1.547112 13 C 4.667686 3.429263 4.403600 11.811607 1.535048 14 C 3.024192 5.381473 7.022433 10.093709 2.551651 15 C 1.297229 4.886513 6.488280 8.869277 2.556516 16 C 5.517532 4.309029 4.669799 12.910735 2.578575 17 C 5.497028 3.725156 4.736831 12.209906 2.547212 18 C 1.376750 5.972376 7.734904 6.866381 4.435157 19 C 6.848783 5.234992 5.222380 14.210224 3.868332 20 C 6.832542 4.752536 5.280440 13.565734 3.843193 21 C 6.033061 2.198800 1.322379 12.217591 3.600858 22 C 2.313937 6.467527 7.934239 7.778901 4.814401 23 C 7.394418 5.396467 5.486750 14.486444 4.333887 24 C 2.451910 6.674427 8.569332 5.396371 5.539184 25 C 6.379871 1.324081 1.352869 11.665253 4.125836 26 C 3.741734 7.859443 9.644511 4.833329 6.831510 27 C 2.825746 6.459700 8.534828 4.836368 5.589060 28 C 4.875513 8.708223 10.559764 3.510786 7.926304 29 C 4.210825 7.463991 9.553113 3.513664 6.879901 30 C 5.069505 8.536794 10.523253 2.592375 7.953557 31 C 6.464841 9.663499 11.654144 1.162900 9.269887 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931742 2.727349 4.165240 9.403435 2.158223 34 H 4.035029 3.302301 3.920739 11.067069 2.193609 35 H 2.790005 5.280797 7.162725 9.304268 2.824952 36 H 4.061026 5.508385 6.979656 11.054961 2.766180 37 H 3.260365 6.386676 7.983230 10.143532 3.501705 38 H 3.771067 1.927693 4.060082 9.676658 1.934087 39 H 5.267569 3.577580 4.978972 11.507544 2.704053 40 H 7.580475 6.066832 5.770922 15.048756 4.731674 41 H 7.575996 5.333839 5.874452 13.979522 4.713006 42 H 6.384542 3.228064 2.150396 12.828786 4.008291 43 H 3.357448 7.326758 8.676285 7.751874 5.834319 44 H 7.085311 2.103133 2.148642 11.821499 4.961085 45 H 4.105508 8.282524 9.911886 5.634794 7.129408 46 H 2.441783 5.708270 7.866290 5.657898 4.799453 47 H 5.843154 9.662298 11.438461 3.490120 8.908820 48 H 4.840440 7.591843 9.740647 3.495447 7.202461 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624532 4.915840 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574180 6.191600 4.755695 2.439139 23 C 5.071455 5.093525 2.798980 5.190297 6.527000 24 C 4.937444 5.543376 7.039904 5.328387 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169194 6.689519 8.337947 6.600714 4.730886 27 C 5.212648 5.777980 7.045878 5.373699 4.116127 28 C 7.358903 7.810967 9.438495 7.674805 5.977201 29 C 6.574464 7.043219 8.314340 6.644274 5.501768 30 C 7.539533 7.971573 9.434572 7.699985 6.305959 31 C 8.913910 9.291637 10.732737 9.006057 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745173 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621764 5.719647 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923200 6.399904 5.613216 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035332 7.285575 6.982859 45 H 6.358059 6.877024 8.610101 6.906333 4.863031 46 H 4.554668 5.167824 6.194164 4.613998 3.703124 47 H 8.300481 8.719290 10.425324 8.649498 6.876042 48 H 7.036413 7.468412 8.560270 6.974948 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749316 4.310696 6.805446 4.513109 4.996267 22 C 6.654344 7.295805 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262300 9.166514 25 C 4.891065 4.357388 7.234410 5.566049 5.089740 26 C 9.125712 9.157976 2.511752 10.491470 10.523047 27 C 8.103118 7.571864 2.480184 9.406866 8.945049 28 C 10.318577 10.149672 3.780782 11.677298 11.528207 29 C 9.422739 8.738920 3.760231 10.709526 10.101956 30 C 10.458640 9.968725 4.274034 11.783286 11.343954 31 C 11.803156 11.185469 5.703488 13.113489 12.551172 32 H 2.739084 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601887 5.471381 5.750681 34 H 2.892993 4.130120 4.760259 4.172764 5.125797 35 H 4.573130 3.844169 4.086318 5.594149 4.999559 36 H 3.385464 2.992912 5.344236 4.165922 3.840260 37 H 4.555325 4.623508 4.298514 5.515393 5.570461 38 H 4.028241 2.921367 4.919089 5.086809 4.241242 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673527 4.796426 7.078578 4.364079 5.360503 43 H 7.572299 8.335508 2.219036 8.912430 9.585645 44 H 5.780115 4.911281 7.940749 6.351337 5.550897 45 H 9.253189 9.552984 2.745352 10.620593 10.891500 46 H 7.335041 6.607428 2.664310 8.594654 7.969986 47 H 11.252827 11.181905 4.657736 12.619992 12.558919 48 H 9.759417 8.818154 4.628111 10.992004 10.148712 21 22 23 24 25 21 C 0.000000 22 C 6.867508 0.000000 23 C 5.063313 8.846823 0.000000 24 C 7.786017 2.540563 9.801303 0.000000 25 C 2.087619 7.659422 5.630177 7.912488 0.000000 26 C 8.847625 3.033577 11.104910 1.402816 9.047183 27 C 7.918444 3.774905 9.755223 1.402566 7.686483 28 C 9.873890 4.416549 12.207278 2.425100 9.858125 29 C 9.047753 4.958019 10.988542 2.425083 8.621171 30 C 9.970242 5.223012 12.161125 2.803999 9.669419 31 C 11.190919 6.628980 13.430966 4.233473 10.738276 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207409 3.818872 6.134439 4.615527 3.868703 34 H 2.649754 4.587631 5.116980 6.016639 4.136121 35 H 6.394347 4.860309 5.746445 4.886340 6.514142 36 H 6.149229 5.780915 4.332972 6.391115 6.576132 37 H 7.005727 4.634503 5.942483 5.357874 7.589636 38 H 3.681413 5.662938 5.141184 5.599650 3.149106 39 H 4.699354 7.278291 3.375277 7.419474 4.306505 40 H 5.019330 8.504635 2.161953 9.976477 6.308734 41 H 5.786036 9.433601 2.144037 9.841824 5.563822 42 H 1.081225 6.933371 5.151052 8.175995 3.147224 43 H 7.604792 1.080540 9.817461 2.949981 8.465624 44 H 3.132855 8.480301 6.223481 8.477135 1.081300 45 H 9.022547 2.738776 11.351467 2.164044 9.449634 46 H 7.295137 4.034304 8.845748 2.145321 6.955628 47 H 10.738644 5.079315 13.199936 3.408909 10.783024 48 H 9.356988 5.899337 11.139330 3.408915 8.699848 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135813 8.077099 7.514725 8.391472 33 H 5.711244 4.899737 6.804193 6.136595 6.993262 34 H 7.054654 6.459488 8.268207 7.765147 8.588250 35 H 6.218221 4.678498 7.157650 5.863365 7.011509 36 H 7.681727 6.358342 8.739055 7.596719 8.708125 37 H 6.509746 5.556604 7.608114 6.806783 7.743839 38 H 6.931567 5.233681 7.778662 6.306025 7.511937 39 H 8.809201 7.014398 9.693007 8.088988 9.378340 40 H 11.146727 10.229908 12.381619 11.560005 12.577643 41 H 11.223117 9.490940 12.155840 10.570242 11.864577 42 H 9.169156 8.471494 10.276752 9.657543 10.504957 43 H 2.928296 4.320990 4.264207 5.322742 5.305432 44 H 9.610204 8.099988 10.308277 8.911073 9.992325 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308631 3.266093 0.000000 34 H 9.947891 2.613180 1.780647 0.000000 35 H 8.253535 3.059570 4.236408 4.734749 0.000000 36 H 9.986894 2.501908 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848699 4.879250 1.774771 38 H 8.676356 4.034271 2.581471 3.457317 3.469740 39 H 10.526382 4.294650 4.527794 4.586462 3.524156 40 H 13.934619 4.494937 6.149072 4.652556 6.469011 41 H 13.009056 5.783253 6.605272 6.127336 5.557047 42 H 11.772429 4.907614 3.594990 2.551402 6.828956 43 H 6.640986 5.149686 4.662030 5.370420 5.916745 44 H 10.962719 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844985 5.921249 7.079239 6.683513 46 H 4.601503 5.562984 4.407011 5.949210 3.821460 47 H 2.673087 8.957343 7.696102 9.110812 8.177086 48 H 2.675442 8.042478 6.624613 8.287334 6.081249 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128244 4.679204 2.436521 0.000000 40 H 4.977237 6.168503 6.063164 4.950504 0.000000 41 H 4.501196 6.270264 4.793161 2.503316 4.298257 42 H 6.415364 7.181845 4.510657 5.360608 4.650394 43 H 6.817139 5.595816 6.657954 8.339777 9.342868 44 H 7.260025 8.336292 3.674931 4.696780 7.128556 45 H 7.993384 6.720350 7.462428 9.316087 11.186733 46 H 5.525620 4.944575 4.318938 5.993790 9.470385 47 H 9.725524 8.521643 8.810709 10.751657 13.286372 48 H 7.841965 7.221278 6.389080 8.062060 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598378 0.000000 44 H 5.837697 4.163681 9.288348 0.000000 45 H 11.662566 9.220970 2.269546 10.095513 0.000000 46 H 8.469987 7.912929 4.787384 7.344837 4.295206 47 H 13.207956 11.094203 4.716704 11.239961 2.456075 48 H 10.513074 10.057279 6.343992 8.869033 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380377569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3042 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000027 -0.000000641 -0.000000646 2 9 0.000000159 -0.000000820 -0.000000279 3 9 0.000000057 0.000000168 -0.000000153 4 8 0.000000006 0.000000455 0.000000118 5 7 -0.000000139 -0.000000321 0.000000565 6 7 -0.000000050 0.000000175 -0.000000293 7 7 0.000000003 0.000000330 0.000001286 8 7 0.000000009 -0.000000130 0.000001697 9 7 -0.000000057 0.000001063 0.000000133 10 6 0.000000116 -0.000000028 0.000000022 11 6 0.000000153 -0.000000137 -0.000000469 12 6 0.000000011 -0.000000495 0.000000381 13 6 0.000000056 0.000000030 -0.000000033 14 6 0.000000088 0.000000302 -0.000000890 15 6 0.000000132 -0.000000540 -0.000000532 16 6 0.000000008 -0.000000430 0.000000017 17 6 -0.000000157 0.000000486 -0.000000139 18 6 0.000000142 -0.000000231 -0.000000464 19 6 -0.000000042 -0.000000342 -0.000000311 20 6 -0.000000101 0.000000508 0.000000050 21 6 -0.000000190 -0.000000850 0.000001207 22 6 0.000000162 -0.000000940 -0.000000544 23 6 0.000000062 0.000000142 -0.000000181 24 6 0.000000020 0.000000045 -0.000000346 25 6 -0.000000328 -0.000000469 0.000001184 26 6 0.000000047 -0.000000221 -0.000000339 27 6 -0.000000013 0.000000503 -0.000000095 28 6 0.000000032 0.000000058 -0.000000242 29 6 -0.000000069 0.000000762 0.000000026 30 6 0.000000014 0.000000577 -0.000000110 31 6 -0.000000196 0.000000764 0.000000122 32 1 0.000000079 -0.000000448 -0.000000656 33 1 -0.000000051 -0.000000459 0.000000428 34 1 0.000000000 -0.000000843 0.000000271 35 1 0.000000049 0.000000613 -0.000000740 36 1 0.000000077 0.000000407 -0.000000916 37 1 0.000000145 0.000000221 -0.000001241 38 1 -0.000000077 0.000000429 0.000000522 39 1 -0.000000080 0.000000768 0.000000150 40 1 0.000000113 -0.000000661 -0.000000301 41 1 -0.000000052 0.000000880 0.000000094 42 1 -0.000000110 -0.000001024 0.000001047 43 1 0.000000187 -0.000001047 -0.000000537 44 1 -0.000000275 0.000000302 0.000001786 45 1 0.000000117 -0.000000615 -0.000000472 46 1 -0.000000022 0.000000685 -0.000000068 47 1 0.000000055 -0.000000138 -0.000000256 48 1 -0.000000119 0.000001156 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000054 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= 1.23D-11 DEPred=-1.15D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-6.00308412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00892 D85 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13419 0.00000 0.00000 0.00001 0.00001 -3.13419 D87 3.13803 -0.00000 0.00000 -0.00001 -0.00001 3.13803 D88 0.00174 0.00000 0.00000 0.00000 0.00000 0.00175 D89 -3.03677 0.00000 0.00000 0.00004 0.00004 -3.03673 D90 0.10565 0.00000 0.00000 0.00004 0.00004 0.10569 D91 0.11070 0.00000 0.00000 0.00004 0.00004 0.11074 D92 -3.03007 0.00000 0.00000 0.00004 0.00004 -3.03003 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D96 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D100 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 -0.00000 0.00000 0.00000 0.00000 -3.13571 D102 0.01445 0.00000 0.00000 0.00001 0.00001 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00001 0.00001 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D111 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.394156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735716 2.573465 2 9 0 -3.567711 -1.080791 1.756227 3 9 0 -7.015169 -1.102655 -1.407320 4 8 0 -0.869541 0.254823 -1.276636 5 7 0 -2.101406 2.039943 0.701040 6 7 0 1.542114 -1.029968 0.243581 7 7 0 -1.792099 2.733218 -0.416311 8 7 0 -3.458171 3.759800 0.705516 9 7 0 8.625528 0.996997 -1.659484 10 6 0 -1.554067 -0.222833 -0.148144 11 6 0 -0.890936 -1.577612 0.259580 12 6 0 -1.412760 0.801643 1.002522 13 6 0 -3.035296 -0.462277 -0.472182 14 6 0 -0.803689 -2.531205 -0.935085 15 6 0 0.471255 -1.400491 0.875068 16 6 0 -3.968249 -0.876540 0.479101 17 6 0 -3.517117 -0.278023 -1.770391 18 6 0 2.642939 -0.980771 1.068931 19 6 0 -5.306171 -1.098196 0.197468 20 6 0 -4.851315 -0.488170 -2.104643 21 6 0 -3.097122 2.664169 1.351984 22 6 0 2.394493 -1.330959 2.373641 23 6 0 -5.726277 -0.895031 -1.109076 24 6 0 3.935800 -0.567073 0.504068 25 6 0 -2.635839 3.752545 -0.368715 26 6 0 5.120712 -0.612755 1.253595 27 6 0 3.993183 -0.111720 -0.821283 28 6 0 6.326438 -0.211366 0.702647 29 6 0 5.194605 0.291345 -1.382611 30 6 0 6.371495 0.245315 -0.622799 31 6 0 7.614118 0.659730 -1.195115 32 1 0 -1.539171 -2.019389 1.023193 33 1 0 -0.350879 1.020549 1.141920 34 1 0 -1.825742 0.413267 1.933559 35 1 0 -0.142111 -2.116942 -1.697042 36 1 0 -1.792076 -2.691367 -1.373478 37 1 0 -0.407298 -3.498357 -0.614830 38 1 0 -1.043313 1.214359 -1.337388 39 1 0 -2.808363 0.031726 -2.530129 40 1 0 -5.993343 -1.417622 0.971697 41 1 0 -5.213286 -0.341979 -3.116030 42 1 0 -3.514921 2.294136 2.278033 43 1 0 3.077213 -1.367812 3.210362 44 1 0 -2.648499 4.514061 -1.136272 45 1 0 5.108021 -0.972637 2.277341 46 1 0 3.076921 -0.078906 -1.400249 47 1 0 7.237944 -0.251551 1.289529 48 1 0 5.229490 0.643901 -2.408080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623875 4.273435 6.295123 0.000000 5 N 5.083537 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329258 8.715380 3.126952 4.786320 7 N 5.943741 4.734911 6.555644 2.780955 1.350842 8 N 7.164159 4.954525 6.384338 4.786940 2.190602 9 N 9.356667 12.831966 15.783014 9.531722 11.032992 10 C 3.868399 2.901290 5.673028 1.403647 2.478074 11 C 2.836042 3.106752 6.364775 2.391283 3.840160 12 C 3.680472 2.958960 6.389106 2.405964 1.448624 13 C 5.015975 2.373148 4.138110 2.419065 2.917140 14 C 3.915304 4.121490 6.391107 2.807658 5.025572 15 C 1.752094 4.146311 7.832275 3.027809 4.299472 16 C 5.225328 1.353957 3.590743 3.736923 3.469904 17 C 6.255218 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249364 9.971245 4.400669 5.636388 19 C 6.528649 2.335011 2.344363 4.866964 4.513537 20 C 7.397161 4.111588 2.355019 4.134267 4.671746 21 C 5.965250 3.795997 6.095393 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147149 5.862907 23 C 7.489789 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624598 11.129419 5.190156 6.578996 25 C 7.083944 5.361428 6.620438 4.022212 2.088780 26 C 4.709848 8.715525 12.433828 6.560327 7.713696 27 C 4.973596 8.046724 11.068387 4.897732 6.640116 28 C 6.084224 9.987998 13.536796 7.477767 8.723357 29 C 6.292199 9.408148 12.289119 6.065182 7.786590 30 C 6.770532 10.305636 13.477213 7.270501 8.761466 31 C 8.196127 11.695005 14.736590 8.493708 9.994589 32 H 2.772038 2.352293 6.060887 3.302977 4.110726 33 H 3.292278 3.891145 7.444419 2.589355 2.073134 34 H 3.408391 2.301762 6.355284 3.353324 2.059409 35 H 4.377546 4.973270 6.953535 2.516181 5.183564 36 H 4.786380 3.942321 5.459474 3.088768 5.175385 37 H 3.819859 4.631927 7.073287 3.839013 5.939216 38 H 5.213677 4.605513 6.405974 0.977035 2.440561 39 H 6.463000 4.493011 4.499415 2.319492 3.869518 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754752 5.470592 42 H 5.868738 3.415435 6.113244 4.877756 2.132966 43 H 2.449011 6.808223 11.101778 6.192170 6.687869 44 H 8.019499 6.365051 7.119605 4.617955 3.129902 45 H 4.442810 8.692041 12.671439 7.061775 7.970960 46 H 4.898032 7.424166 10.143884 3.962476 5.976622 47 H 6.786613 10.847471 14.530954 8.518975 9.634352 48 H 7.114953 9.884673 12.409015 6.215281 8.084404 6 7 8 9 10 6 N 0.000000 7 N 5.070898 0.000000 8 N 6.939605 2.255696 0.000000 9 N 7.609534 10.634232 12.619116 0.000000 10 C 3.223546 2.977719 4.496189 10.363218 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558381 2.426513 3.608685 10.387091 1.547111 13 C 4.667683 3.429263 4.403604 11.811603 1.535048 14 C 3.024195 5.381470 7.022435 10.093715 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517528 4.309030 4.669806 12.910729 2.578574 17 C 5.497028 3.725156 4.736835 12.209906 2.547213 18 C 1.376749 5.972371 7.734897 6.866381 4.435155 19 C 6.848780 5.234993 5.222388 14.210220 3.868332 20 C 6.832542 4.752537 5.280445 13.565736 3.843193 21 C 6.033052 2.198800 1.322379 12.217566 3.600859 22 C 2.313937 6.467528 7.934239 7.778900 4.814402 23 C 7.394416 5.396468 5.486756 14.486443 4.333887 24 C 2.451910 6.674417 8.569319 5.396371 5.539181 25 C 6.379861 1.324081 1.352869 11.665227 4.125835 26 C 3.741732 7.859458 9.644525 4.833329 6.831514 27 C 2.825748 6.459657 8.534779 4.836368 5.589047 28 C 4.875511 8.708231 10.559770 3.510786 7.926307 29 C 4.210827 7.463948 9.553062 3.513664 6.879889 30 C 5.069505 8.536777 10.523229 2.592375 7.953552 31 C 6.464841 9.663478 11.654116 1.162900 9.269881 32 H 3.328823 4.972265 6.097746 10.936930 2.144730 33 H 2.931732 2.727350 4.165238 9.403419 2.158223 34 H 4.035023 3.302301 3.920739 11.067057 2.193609 35 H 2.790007 5.280794 7.162726 9.304274 2.824952 36 H 4.061028 5.508383 6.979659 11.054967 2.766180 37 H 3.260371 6.386674 7.983231 10.143542 3.501704 38 H 3.771061 1.927692 4.060082 9.676646 1.934087 39 H 5.267571 3.577579 4.978974 11.507547 2.704054 40 H 7.580470 6.066834 5.770931 15.048750 4.731673 41 H 7.575998 5.333839 5.874456 13.979526 4.713006 42 H 6.384533 3.228064 2.150396 12.828761 4.008294 43 H 3.357448 7.326759 8.676284 7.751872 5.834321 44 H 7.085301 2.103133 2.148642 11.821471 4.961083 45 H 4.105504 8.282559 9.911924 5.634794 7.129419 46 H 2.441788 5.708198 7.866215 5.657898 4.799430 47 H 5.843152 9.662320 11.438483 3.490120 8.908827 48 H 4.840443 7.591778 9.740572 3.495447 7.202443 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395334 3.840870 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674172 4.430587 5.906455 4.277753 2.220352 19 C 4.441621 4.406376 2.451469 4.858862 5.824876 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620231 6.122290 5.429754 22 C 3.914605 4.574181 6.191601 4.755694 2.439139 23 C 5.071455 5.093523 2.798980 5.190300 6.526999 24 C 4.937444 5.543369 7.039902 5.328389 3.582639 25 C 5.643582 3.476210 4.234973 6.569860 6.144494 26 C 6.169192 6.689530 8.337950 6.600704 4.730884 27 C 5.212650 5.777951 7.045869 5.373717 4.116129 28 C 7.358901 7.810973 9.438498 7.674798 5.977200 29 C 6.574466 7.043191 8.314331 6.644291 5.501769 30 C 7.539533 7.971561 9.434568 7.699990 6.305959 31 C 8.913910 9.291624 10.732733 9.006062 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163328 4.173768 3.550876 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774720 3.745172 39 H 3.748195 3.875577 2.128540 3.623740 4.939889 40 H 5.154344 5.089973 3.427464 5.639893 6.465342 41 H 5.621765 5.719646 3.427543 5.384587 7.025903 42 H 5.094102 2.876377 3.923205 6.399908 5.613214 43 H 4.949479 5.453526 7.193322 5.796518 3.499384 44 H 6.491988 4.459096 5.035332 7.285573 6.982857 45 H 6.358054 6.877050 8.610108 6.906311 4.863027 46 H 4.554673 5.167776 6.194148 4.614031 3.703127 47 H 8.300478 8.719305 10.425329 8.649485 6.876041 48 H 7.036416 7.468371 8.560258 6.974973 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638266 6.819229 0.000000 19 C 1.385093 2.783140 7.997599 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749321 4.310698 6.805439 4.513114 4.996270 22 C 6.654342 7.295807 1.373546 8.005631 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910145 7.797608 1.470274 9.262296 9.166515 25 C 4.891068 4.357388 7.234404 5.566051 5.089740 26 C 9.125713 9.157981 2.511751 10.491470 10.523051 27 C 8.103107 7.571860 2.480184 9.406858 8.945047 28 C 10.318576 10.149676 3.780782 11.677297 11.528212 29 C 9.422730 8.738916 3.760230 10.709518 10.101955 30 C 10.458635 9.968726 4.274034 11.783282 11.343955 31 C 11.803151 11.185469 5.703487 13.113485 12.551173 32 H 2.739080 3.840408 4.309393 3.964935 4.806067 33 H 4.138072 4.493652 3.601882 5.471379 5.750681 34 H 2.892989 4.130118 4.760256 4.172759 5.125793 35 H 4.573132 3.844174 4.086317 5.594152 4.999564 36 H 3.385466 2.992914 5.344236 4.165926 3.840263 37 H 4.555325 4.623510 4.298515 5.515393 5.570463 38 H 4.028243 2.921370 4.919087 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647870 1.083359 3.410568 41 H 3.841985 2.166063 8.924249 3.399966 1.084112 42 H 3.673534 4.796430 7.078572 4.364085 5.360506 43 H 7.572297 8.335510 2.219036 8.912427 9.585646 44 H 5.780117 4.911280 7.940744 6.351339 5.550897 45 H 9.253193 9.552991 2.745351 10.620595 10.891505 46 H 7.335026 6.607419 2.664310 8.594643 7.969981 47 H 11.252830 11.181912 4.657736 12.619994 12.558925 48 H 9.759404 8.818147 4.628111 10.991994 10.148709 21 22 23 24 25 21 C 0.000000 22 C 6.867508 0.000000 23 C 5.063317 8.846822 0.000000 24 C 7.786005 2.540562 9.801302 0.000000 25 C 2.087619 7.659424 5.630178 7.912477 0.000000 26 C 8.847638 3.033577 11.104912 1.402816 9.047199 27 C 7.918401 3.774903 9.755219 1.402566 7.686436 28 C 9.873896 4.416549 12.207280 2.425100 9.858135 29 C 9.047709 4.958017 10.988539 2.425083 8.621123 30 C 9.970222 5.223011 12.161124 2.803999 9.669399 31 C 11.190896 6.628979 13.430966 4.233473 10.738252 32 H 4.946820 4.215609 4.831419 5.688060 6.037824 33 H 3.207408 3.818873 6.134438 4.615519 3.868703 34 H 2.649754 4.587633 5.116976 6.016634 4.136121 35 H 6.394347 4.860307 5.746450 4.886342 6.514140 36 H 6.149232 5.780914 4.332975 6.391116 6.576130 37 H 7.005729 4.634501 5.942485 5.357878 7.589635 38 H 3.681413 5.662940 5.141187 5.599645 3.149104 39 H 4.699355 7.278295 3.375277 7.419477 4.306503 40 H 5.019336 8.504630 2.161953 9.976472 6.308737 41 H 5.786038 9.433603 2.144037 9.841827 5.563821 42 H 1.081225 6.933370 5.151057 8.175984 3.147224 43 H 7.604791 1.080540 9.817459 2.949980 8.465625 44 H 3.132856 8.480302 6.223482 8.477125 1.081300 45 H 9.022584 2.738778 11.351470 2.164044 9.449674 46 H 7.295070 4.034302 8.845741 2.145321 6.955552 47 H 10.738664 5.079316 13.199940 3.408909 10.783050 48 H 9.356924 5.899334 11.139324 3.408914 8.699774 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810708 6.135815 8.077097 7.514727 8.391472 33 H 5.711257 4.899701 6.804200 6.136562 6.993248 34 H 7.054665 6.459462 8.268213 7.765122 8.588240 35 H 6.218210 4.678517 7.157643 5.863382 7.011513 36 H 7.681717 6.358358 8.739048 7.596734 8.708129 37 H 6.509731 5.556632 7.608104 6.806809 7.743848 38 H 6.931575 5.233655 7.778667 6.305999 7.511928 39 H 8.809208 7.014396 9.693014 8.088986 9.378343 40 H 11.146725 10.229900 12.381617 11.559996 12.577638 41 H 11.223122 9.490941 12.155846 10.570244 11.864580 42 H 9.169168 8.471454 10.276757 9.657501 10.504937 43 H 2.928298 4.320987 4.264207 5.322738 5.305430 44 H 9.610221 8.099939 10.308287 8.911022 9.992304 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791899 0.000000 33 H 8.308616 3.266092 0.000000 34 H 9.947880 2.613179 1.780647 0.000000 35 H 8.253541 3.059570 4.236406 4.734748 0.000000 36 H 9.986899 2.501909 4.709840 4.536120 1.776806 37 H 9.053703 2.480242 4.848697 4.879249 1.774771 38 H 8.676346 4.034271 2.581472 3.457316 3.469738 39 H 10.526384 4.294649 4.527796 4.586461 3.524161 40 H 13.934614 4.494933 6.149069 4.652551 6.469013 41 H 13.009060 5.783251 6.605273 6.127332 5.557054 42 H 11.772406 4.907618 3.594988 2.551402 6.828959 43 H 6.640983 5.149686 4.662031 5.370423 5.916743 44 H 10.962694 6.969926 4.761707 5.188189 7.111024 45 H 4.582913 6.844980 5.921280 7.079265 6.683490 46 H 4.601502 5.562989 4.406953 5.949169 3.821498 47 H 2.673087 8.957340 7.696120 9.110827 8.177072 48 H 2.675442 8.042482 6.624566 8.287299 6.081277 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977014 4.810021 0.000000 39 H 3.128245 4.679206 2.436524 0.000000 40 H 4.977240 6.168503 6.063167 4.950504 0.000000 41 H 4.501199 6.270267 4.793165 2.503316 4.298257 42 H 6.415370 7.181849 4.510658 5.360610 4.650401 43 H 6.817138 5.595814 6.657955 8.339781 9.342863 44 H 7.260022 8.336290 3.674930 4.696778 7.128560 45 H 7.993363 6.720317 7.462448 9.316096 11.186733 46 H 5.525649 4.944624 4.318890 5.993783 9.470373 47 H 9.725512 8.521623 8.810721 10.751666 13.286373 48 H 7.841989 7.221317 6.389042 8.062055 11.900619 41 42 43 44 45 41 H 0.000000 42 H 6.239348 0.000000 43 H 10.478929 7.598377 0.000000 44 H 5.837696 4.163681 9.288350 0.000000 45 H 11.662572 9.221005 2.269553 10.095555 0.000000 46 H 8.469985 7.912867 4.787380 7.344758 4.295206 47 H 13.207963 11.094222 4.716706 11.239988 2.456076 48 H 10.513074 10.057219 6.343987 8.868954 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0385329388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2418 912. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2624. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3314 2886. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000287 -0.000001197 -0.000000612 2 9 0.000000039 -0.000000840 -0.000000249 3 9 -0.000000027 0.000000158 -0.000000180 4 8 -0.000000122 0.000000405 0.000000204 5 7 0.000000005 -0.000000394 0.000001083 6 7 0.000000127 -0.000000210 -0.000000491 7 7 -0.000000350 -0.000000220 0.000000956 8 7 -0.000000391 -0.000000713 0.000001356 9 7 -0.000000122 0.000001026 0.000000167 10 6 -0.000000110 -0.000000022 -0.000000041 11 6 0.000000021 -0.000000157 -0.000000556 12 6 -0.000000049 -0.000000385 0.000000381 13 6 -0.000000054 0.000000005 -0.000000063 14 6 0.000000104 0.000000295 -0.000000860 15 6 0.000000057 -0.000000063 -0.000000459 16 6 0.000000100 -0.000000330 -0.000000370 17 6 0.000000075 0.000000454 0.000000215 18 6 0.000000008 -0.000000307 -0.000000343 19 6 0.000000169 -0.000000344 -0.000000114 20 6 0.000000031 0.000000548 -0.000000052 21 6 -0.000000002 -0.000000501 0.000001020 22 6 0.000000098 -0.000000575 -0.000000482 23 6 -0.000000068 0.000000090 -0.000000088 24 6 0.000000047 -0.000000031 -0.000000230 25 6 -0.000000034 0.000000445 0.000001775 26 6 0.000000122 -0.000000200 -0.000000309 27 6 -0.000000022 0.000000511 -0.000000190 28 6 0.000000045 0.000000080 -0.000000285 29 6 0.000000024 0.000000772 -0.000000002 30 6 -0.000000011 0.000000536 -0.000000037 31 6 -0.000000110 0.000000818 0.000000073 32 1 0.000000171 -0.000000464 -0.000000680 33 1 -0.000000002 -0.000000431 0.000000416 34 1 0.000000066 -0.000000770 0.000000202 35 1 0.000000055 0.000000613 -0.000000738 36 1 0.000000108 0.000000417 -0.000000891 37 1 0.000000160 0.000000184 -0.000001242 38 1 -0.000000132 0.000000428 0.000000503 39 1 -0.000000078 0.000000806 0.000000111 40 1 0.000000072 -0.000000665 -0.000000328 41 1 -0.000000105 0.000000885 0.000000024 42 1 0.000000005 -0.000001012 0.000000915 43 1 0.000000129 -0.000001020 -0.000000570 44 1 -0.000000258 0.000000268 0.000001767 45 1 0.000000093 -0.000000560 -0.000000465 46 1 -0.000000069 0.000000643 -0.000000088 47 1 0.000000006 -0.000000100 -0.000000275 48 1 -0.000000109 0.000001125 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000055 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 3.87D-11 DEPred=-1.39D-11 R=-2.77D+00 Trust test=-2.77D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-6.14875417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 -0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 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0.00000 0.00000 3.13656 D120 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.419318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735720 2.573462 2 9 0 -3.567716 -1.080796 1.756223 3 9 0 -7.015165 -1.102653 -1.407334 4 8 0 -0.869541 0.254834 -1.276630 5 7 0 -2.101412 2.039942 0.701055 6 7 0 1.542116 -1.029970 0.243578 7 7 0 -1.792106 2.733224 -0.416292 8 7 0 -3.458186 3.759792 0.705535 9 7 0 8.625534 0.996977 -1.659494 10 6 0 -1.554068 -0.222829 -0.148141 11 6 0 -0.890935 -1.577609 0.259577 12 6 0 -1.412763 0.801643 1.002531 13 6 0 -3.035295 -0.462273 -0.472182 14 6 0 -0.803687 -2.531196 -0.935092 15 6 0 0.471256 -1.400490 0.875065 16 6 0 -3.968251 -0.876541 0.479097 17 6 0 -3.517113 -0.278014 -1.770391 18 6 0 2.642941 -0.980770 1.068928 19 6 0 -5.306172 -1.098198 0.197459 20 6 0 -4.851310 -0.488162 -2.104648 21 6 0 -3.097133 2.664160 1.351999 22 6 0 2.394493 -1.330957 2.373639 23 6 0 -5.726274 -0.895028 -1.109085 24 6 0 3.935803 -0.567074 0.504065 25 6 0 -2.635848 3.752550 -0.368691 26 6 0 5.120707 -0.612712 1.253607 27 6 0 3.993194 -0.111768 -0.821301 28 6 0 6.326434 -0.211328 0.702657 29 6 0 5.194617 0.291291 -1.382631 30 6 0 6.371499 0.245305 -0.622805 31 6 0 7.614124 0.659714 -1.195123 32 1 0 -1.539169 -2.019390 1.023188 33 1 0 -0.350882 1.020550 1.141929 34 1 0 -1.825744 0.413262 1.933566 35 1 0 -0.142110 -2.116930 -1.697047 36 1 0 -1.792074 -2.691358 -1.373485 37 1 0 -0.407295 -3.498350 -0.614841 38 1 0 -1.043316 1.214370 -1.337378 39 1 0 -2.808358 0.031740 -2.530126 40 1 0 -5.993345 -1.417628 0.971684 41 1 0 -5.213279 -0.341967 -3.116036 42 1 0 -3.514933 2.294119 2.278045 43 1 0 3.077214 -1.367812 3.210360 44 1 0 -2.648510 4.514070 -1.136244 45 1 0 5.108010 -0.972552 2.277368 46 1 0 3.076937 -0.078986 -1.400278 47 1 0 7.237934 -0.251478 1.289551 48 1 0 5.229508 0.643811 -2.408113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434425 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623873 4.273436 6.295121 0.000000 5 N 5.083537 3.605889 6.202111 2.935192 0.000000 6 N 2.562773 5.329265 8.715380 3.126954 4.786329 7 N 5.943741 4.734909 6.555643 2.780957 1.350842 8 N 7.164160 4.954517 6.384331 4.786940 2.190603 9 N 9.356668 12.831976 15.783013 9.531727 11.033011 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680471 2.958961 6.389108 2.405963 1.448624 13 C 5.015977 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121492 6.391104 2.807660 5.025572 15 C 1.752095 4.146317 7.832277 3.027809 4.299474 16 C 5.225332 1.353957 3.590743 3.736922 3.469903 17 C 6.255218 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249371 9.971246 4.400669 5.636392 19 C 6.528654 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134264 4.671748 21 C 5.965250 3.795991 6.095390 4.204367 1.343442 22 C 1.713746 5.999310 10.143449 5.147147 5.862906 23 C 7.489792 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624605 11.129420 5.190158 6.579005 25 C 7.083944 5.361424 6.620437 4.022214 2.088780 26 C 4.709848 8.715527 12.433826 6.560321 7.713682 27 C 4.973598 8.046739 11.068390 4.897746 6.640154 28 C 6.084225 9.988002 13.536794 7.477763 8.723348 29 C 6.292201 9.408162 12.289120 6.065195 7.786628 30 C 6.770533 10.305645 13.477212 7.270505 8.761481 31 C 8.196128 11.695014 14.736589 8.493712 9.994606 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292278 3.891148 7.444421 2.589354 2.073134 34 H 3.408390 2.301766 6.355290 3.353323 2.059409 35 H 4.377547 4.973271 6.953530 2.516183 5.183565 36 H 4.786381 3.942320 5.459470 3.088770 5.175385 37 H 3.819860 4.631930 7.073285 3.839014 5.939217 38 H 5.213677 4.605513 6.405971 0.977034 2.440562 39 H 6.462998 4.493011 4.499415 2.319490 3.869520 40 H 6.929780 2.571504 2.608266 5.839984 5.212981 41 H 8.352816 5.195446 2.597134 4.754750 5.470593 42 H 5.868738 3.415426 6.113240 4.877754 2.132966 43 H 2.449010 6.808229 11.101780 6.192167 6.687867 44 H 8.019499 6.365048 7.119603 4.617957 3.129902 45 H 4.442810 8.692038 12.671438 7.061763 7.970925 46 H 4.898034 7.424186 10.143889 3.962502 5.976685 47 H 6.786612 10.847471 14.530951 8.518967 9.634330 48 H 7.114954 9.884691 12.409017 6.215300 8.084460 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609533 10.634253 12.619144 0.000000 10 C 3.223550 2.977720 4.496187 10.363224 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387104 1.547112 13 C 4.667685 3.429263 4.403600 11.811607 1.535048 14 C 3.024192 5.381473 7.022433 10.093709 2.551651 15 C 1.297229 4.886513 6.488280 8.869277 2.556516 16 C 5.517532 4.309029 4.669800 12.910734 2.578575 17 C 5.497027 3.725156 4.736831 12.209905 2.547212 18 C 1.376750 5.972376 7.734904 6.866381 4.435157 19 C 6.848783 5.234992 5.222380 14.210224 3.868332 20 C 6.832541 4.752537 5.280440 13.565734 3.843193 21 C 6.033061 2.198800 1.322379 12.217590 3.600858 22 C 2.313937 6.467527 7.934240 7.778901 4.814401 23 C 7.394417 5.396467 5.486750 14.486443 4.333887 24 C 2.451910 6.674426 8.569331 5.396371 5.539184 25 C 6.379871 1.324081 1.352869 11.665251 4.125836 26 C 3.741734 7.859442 9.644510 4.833329 6.831509 27 C 2.825746 6.459699 8.534827 4.836368 5.589060 28 C 4.875513 8.708222 10.559763 3.510786 7.926304 29 C 4.210825 7.463990 9.553112 3.513664 6.879901 30 C 5.069505 8.536793 10.523252 2.592375 7.953557 31 C 6.464841 9.663497 11.654142 1.162900 9.269886 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931742 2.727349 4.165240 9.403434 2.158223 34 H 4.035029 3.302301 3.920739 11.067068 2.193609 35 H 2.790005 5.280797 7.162725 9.304268 2.824952 36 H 4.061026 5.508385 6.979656 11.054961 2.766180 37 H 3.260366 6.386676 7.983230 10.143532 3.501705 38 H 3.771066 1.927693 4.060082 9.676657 1.934087 39 H 5.267569 3.577580 4.978972 11.507544 2.704053 40 H 7.580475 6.066832 5.770922 15.048755 4.731674 41 H 7.575996 5.333839 5.874452 13.979521 4.713006 42 H 6.384541 3.228064 2.150396 12.828785 4.008291 43 H 3.357448 7.326758 8.676285 7.751874 5.834320 44 H 7.085311 2.103133 2.148642 11.821497 4.961085 45 H 4.105508 8.282523 9.911885 5.634793 7.129408 46 H 2.441783 5.708269 7.866290 5.657898 4.799453 47 H 5.843154 9.662297 11.438459 3.490120 8.908820 48 H 4.840440 7.591842 9.740646 3.495447 7.202460 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624532 4.915840 18 C 3.674173 4.430591 5.906456 4.277752 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574180 6.191601 4.755695 2.439139 23 C 5.071455 5.093525 2.798980 5.190297 6.527000 24 C 4.937444 5.543375 7.039904 5.328388 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169195 6.689519 8.337946 6.600715 4.730886 27 C 5.212648 5.777980 7.045878 5.373699 4.116127 28 C 7.358903 7.810967 9.438495 7.674805 5.977201 29 C 6.574464 7.043219 8.314339 6.644274 5.501768 30 C 7.539533 7.971572 9.434571 7.699986 6.305959 31 C 8.913910 9.291636 10.732736 9.006057 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465573 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718949 38 H 3.220036 2.404580 2.743661 3.774722 3.745174 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621764 5.719647 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923200 6.399904 5.613216 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035332 7.285576 6.982859 45 H 6.358059 6.877024 8.610101 6.906333 4.863031 46 H 4.554668 5.167824 6.194163 4.613998 3.703124 47 H 8.300481 8.719289 10.425324 8.649499 6.876042 48 H 7.036412 7.468411 8.560270 6.974948 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749316 4.310696 6.805445 4.513109 4.996268 22 C 6.654345 7.295805 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797606 1.470274 9.262300 9.166513 25 C 4.891065 4.357389 7.234409 5.566049 5.089740 26 C 9.125712 9.157976 2.511752 10.491470 10.523047 27 C 8.103117 7.571864 2.480184 9.406865 8.945049 28 C 10.318576 10.149671 3.780782 11.677297 11.528207 29 C 9.422739 8.738920 3.760231 10.709525 10.101956 30 C 10.458640 9.968725 4.274034 11.783286 11.343953 31 C 11.803156 11.185468 5.703488 13.113488 12.551171 32 H 2.739084 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601887 5.471381 5.750681 34 H 2.892993 4.130120 4.760259 4.172764 5.125797 35 H 4.573130 3.844169 4.086318 5.594149 4.999559 36 H 3.385464 2.992912 5.344236 4.165922 3.840260 37 H 4.555325 4.623508 4.298514 5.515393 5.570460 38 H 4.028241 2.921366 4.919089 5.086809 4.241242 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673527 4.796427 7.078578 4.364079 5.360503 43 H 7.572300 8.335508 2.219037 8.912431 9.585645 44 H 5.780115 4.911282 7.940749 6.351337 5.550898 45 H 9.253189 9.552983 2.745353 10.620593 10.891500 46 H 7.335041 6.607428 2.664310 8.594654 7.969986 47 H 11.252827 11.181905 4.657736 12.619992 12.558919 48 H 9.759417 8.818153 4.628111 10.992004 10.148711 21 22 23 24 25 21 C 0.000000 22 C 6.867508 0.000000 23 C 5.063314 8.846823 0.000000 24 C 7.786016 2.540563 9.801303 0.000000 25 C 2.087619 7.659423 5.630177 7.912487 0.000000 26 C 8.847624 3.033577 11.104910 1.402817 9.047182 27 C 7.918443 3.774905 9.755223 1.402567 7.686482 28 C 9.873889 4.416549 12.207278 2.425100 9.858124 29 C 9.047753 4.958019 10.988542 2.425083 8.621170 30 C 9.970241 5.223012 12.161124 2.803999 9.669418 31 C 11.190918 6.628980 13.430966 4.233473 10.738275 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207409 3.818872 6.134439 4.615527 3.868703 34 H 2.649753 4.587632 5.116981 6.016639 4.136121 35 H 6.394347 4.860309 5.746445 4.886340 6.514143 36 H 6.149229 5.780915 4.332971 6.391115 6.576132 37 H 7.005727 4.634503 5.942483 5.357875 7.589636 38 H 3.681413 5.662938 5.141184 5.599650 3.149106 39 H 4.699354 7.278291 3.375277 7.419474 4.306505 40 H 5.019330 8.504635 2.161953 9.976477 6.308734 41 H 5.786036 9.433601 2.144037 9.841824 5.563822 42 H 1.081225 6.933371 5.151052 8.175995 3.147224 43 H 7.604792 1.080540 9.817461 2.949981 8.465624 44 H 3.132855 8.480301 6.223481 8.477135 1.081300 45 H 9.022547 2.738776 11.351467 2.164044 9.449633 46 H 7.295137 4.034304 8.845748 2.145321 6.955628 47 H 10.738643 5.079315 13.199936 3.408909 10.783023 48 H 9.356987 5.899337 11.139330 3.408914 8.699846 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810711 6.135813 8.077099 7.514725 8.391472 33 H 5.711243 4.899736 6.804192 6.136594 6.993261 34 H 7.054654 6.459488 8.268207 7.765147 8.588249 35 H 6.218222 4.678498 7.157651 5.863365 7.011509 36 H 7.681727 6.358342 8.739055 7.596719 8.708125 37 H 6.509747 5.556605 7.608115 6.806783 7.743840 38 H 6.931566 5.233681 7.778661 6.306024 7.511936 39 H 8.809201 7.014398 9.693007 8.088987 9.378339 40 H 11.146727 10.229908 12.381619 11.560005 12.577643 41 H 11.223116 9.490940 12.155840 10.570242 11.864576 42 H 9.169155 8.471494 10.276751 9.657542 10.504956 43 H 2.928296 4.320990 4.264207 5.322742 5.305432 44 H 9.610203 8.099988 10.308276 8.911072 9.992324 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308630 3.266093 0.000000 34 H 9.947890 2.613180 1.780647 0.000000 35 H 8.253535 3.059570 4.236408 4.734749 0.000000 36 H 9.986894 2.501908 4.709841 4.536120 1.776806 37 H 9.053694 2.480242 4.848699 4.879250 1.774771 38 H 8.676356 4.034271 2.581471 3.457317 3.469740 39 H 10.526381 4.294650 4.527794 4.586462 3.524156 40 H 13.934619 4.494937 6.149072 4.652556 6.469011 41 H 13.009055 5.783253 6.605272 6.127336 5.557047 42 H 11.772428 4.907613 3.594990 2.551402 6.828956 43 H 6.640985 5.149686 4.662030 5.370421 5.916745 44 H 10.962717 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844985 5.921248 7.079239 6.683513 46 H 4.601502 5.562984 4.407010 5.949210 3.821460 47 H 2.673087 8.957343 7.696101 9.110811 8.177086 48 H 2.675442 8.042478 6.624612 8.287334 6.081249 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128244 4.679204 2.436521 0.000000 40 H 4.977237 6.168503 6.063164 4.950504 0.000000 41 H 4.501196 6.270264 4.793161 2.503316 4.298257 42 H 6.415364 7.181845 4.510657 5.360608 4.650394 43 H 6.817138 5.595815 6.657954 8.339777 9.342868 44 H 7.260025 8.336293 3.674931 4.696780 7.128557 45 H 7.993384 6.720351 7.462428 9.316087 11.186733 46 H 5.525620 4.944576 4.318937 5.993790 9.470385 47 H 9.725525 8.521643 8.810708 10.751657 13.286372 48 H 7.841965 7.221278 6.389080 8.062059 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598378 0.000000 44 H 5.837698 4.163681 9.288348 0.000000 45 H 11.662566 9.220970 2.269545 10.095512 0.000000 46 H 8.469986 7.912928 4.787384 7.344837 4.295206 47 H 13.207955 11.094202 4.716704 11.239960 2.456075 48 H 10.513073 10.057278 6.343992 8.869032 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380525925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2847 2650. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2246. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2731 1897. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000046 -0.000000634 -0.000000619 2 9 0.000000149 -0.000000816 -0.000000310 3 9 0.000000023 0.000000163 -0.000000166 4 8 0.000000024 0.000000423 0.000000108 5 7 -0.000000186 -0.000000373 0.000000661 6 7 0.000000037 0.000000202 -0.000000307 7 7 0.000000083 0.000000323 0.000001218 8 7 0.000000107 -0.000000209 0.000001661 9 7 -0.000000086 0.000001055 0.000000146 10 6 0.000000099 -0.000000038 0.000000028 11 6 0.000000117 -0.000000127 -0.000000498 12 6 0.000000018 -0.000000513 0.000000360 13 6 0.000000038 0.000000021 -0.000000013 14 6 0.000000071 0.000000303 -0.000000882 15 6 0.000000105 -0.000000555 -0.000000505 16 6 0.000000030 -0.000000430 0.000000047 17 6 -0.000000143 0.000000489 -0.000000131 18 6 0.000000134 -0.000000235 -0.000000421 19 6 -0.000000029 -0.000000342 -0.000000301 20 6 -0.000000104 0.000000514 0.000000024 21 6 -0.000000223 -0.000000764 0.000001160 22 6 0.000000155 -0.000000938 -0.000000591 23 6 0.000000089 0.000000141 -0.000000153 24 6 0.000000009 0.000000038 -0.000000333 25 6 -0.000000467 -0.000000379 0.000001256 26 6 0.000000024 -0.000000217 -0.000000357 27 6 -0.000000023 0.000000492 -0.000000067 28 6 0.000000003 0.000000033 -0.000000178 29 6 -0.000000133 0.000000757 -0.000000004 30 6 -0.000000049 0.000000550 -0.000000069 31 6 -0.000000029 0.000000818 0.000000044 32 1 0.000000081 -0.000000452 -0.000000647 33 1 -0.000000032 -0.000000452 0.000000428 34 1 -0.000000006 -0.000000844 0.000000277 35 1 0.000000063 0.000000622 -0.000000753 36 1 0.000000074 0.000000407 -0.000000917 37 1 0.000000151 0.000000213 -0.000001238 38 1 -0.000000082 0.000000458 0.000000523 39 1 -0.000000079 0.000000772 0.000000138 40 1 0.000000114 -0.000000662 -0.000000301 41 1 -0.000000054 0.000000882 0.000000089 42 1 -0.000000103 -0.000001031 0.000001039 43 1 0.000000173 -0.000001048 -0.000000556 44 1 -0.000000260 0.000000279 0.000001791 45 1 0.000000120 -0.000000604 -0.000000471 46 1 -0.000000017 0.000000678 -0.000000079 47 1 0.000000076 -0.000000125 -0.000000249 48 1 -0.000000107 0.000001155 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001791 RMS 0.000000501 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 0.000000049 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= -6.37D-11 DEPred=-1.42D-11 R= 4.49D+00 Trust test= 4.49D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-4.92204609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 -0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 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 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.668487D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735715 2.573463 2 9 0 -3.567711 -1.080795 1.756225 3 9 0 -7.015168 -1.102654 -1.407323 4 8 0 -0.869541 0.254828 -1.276634 5 7 0 -2.101408 2.039943 0.701046 6 7 0 1.542115 -1.029968 0.243579 7 7 0 -1.792102 2.733220 -0.416303 8 7 0 -3.458176 3.759797 0.705525 9 7 0 8.625531 0.996987 -1.659487 10 6 0 -1.554067 -0.222831 -0.148144 11 6 0 -0.890936 -1.577610 0.259577 12 6 0 -1.412761 0.801643 1.002525 13 6 0 -3.035296 -0.462275 -0.472182 14 6 0 -0.803687 -2.531200 -0.935090 15 6 0 0.471255 -1.400490 0.875066 16 6 0 -3.968249 -0.876541 0.479100 17 6 0 -3.517117 -0.278019 -1.770391 18 6 0 2.642939 -0.980770 1.068930 19 6 0 -5.306171 -1.098197 0.197466 20 6 0 -4.851315 -0.488166 -2.104644 21 6 0 -3.097126 2.664165 1.351991 22 6 0 2.394492 -1.330958 2.373640 23 6 0 -5.726277 -0.895030 -1.109078 24 6 0 3.935801 -0.567073 0.504067 25 6 0 -2.635843 3.752547 -0.368705 26 6 0 5.120709 -0.612735 1.253602 27 6 0 3.993188 -0.111742 -0.821291 28 6 0 6.326436 -0.211348 0.702652 29 6 0 5.194611 0.291320 -1.382619 30 6 0 6.371497 0.245310 -0.622801 31 6 0 7.614121 0.659723 -1.195117 32 1 0 -1.539170 -2.019390 1.023189 33 1 0 -0.350880 1.020549 1.141923 34 1 0 -1.825743 0.413264 1.933561 35 1 0 -0.142110 -2.116936 -1.697046 36 1 0 -1.792074 -2.691363 -1.373483 37 1 0 -0.407296 -3.498353 -0.614837 38 1 0 -1.043314 1.214364 -1.337384 39 1 0 -2.808363 0.031733 -2.530128 40 1 0 -5.993342 -1.417626 0.971693 41 1 0 -5.213286 -0.341973 -3.116031 42 1 0 -3.514925 2.294129 2.278038 43 1 0 3.077213 -1.367812 3.210361 44 1 0 -2.648504 4.514065 -1.136260 45 1 0 5.108015 -0.972597 2.277354 46 1 0 3.076929 -0.078943 -1.400262 47 1 0 7.237939 -0.251517 1.289541 48 1 0 5.229499 0.643859 -2.408095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623874 4.273435 6.295123 0.000000 5 N 5.083534 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329259 8.715380 3.126953 4.786323 7 N 5.943738 4.734911 6.555645 2.780956 1.350842 8 N 7.164156 4.954523 6.384336 4.786940 2.190603 9 N 9.356667 12.831969 15.783015 9.531725 11.033001 10 C 3.868398 2.901290 5.673028 1.403647 2.478074 11 C 2.836042 3.106752 6.364775 2.391283 3.840160 12 C 3.680469 2.958960 6.389106 2.405964 1.448624 13 C 5.015974 2.373148 4.138110 2.419065 2.917140 14 C 3.915305 4.121490 6.391106 2.807658 5.025572 15 C 1.752094 4.146311 7.832275 3.027809 4.299472 16 C 5.225327 1.353957 3.590743 3.736923 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672217 18 C 2.539673 6.249365 9.971245 4.400670 5.636388 19 C 6.528648 2.335011 2.344363 4.866964 4.513537 20 C 7.397161 4.111588 2.355019 4.134267 4.671747 21 C 5.965247 3.795995 6.095392 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147148 5.862906 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624599 11.129420 5.190157 6.578999 25 C 7.083941 5.361427 6.620438 4.022212 2.088780 26 C 4.709848 8.715524 12.433827 6.560324 7.713689 27 C 4.973597 8.046729 11.068390 4.897739 6.640133 28 C 6.084225 9.987997 13.536795 7.477766 8.723352 29 C 6.292200 9.408153 12.289121 6.065188 7.786607 30 C 6.770532 10.305638 13.477214 7.270504 8.761472 31 C 8.196128 11.695007 14.736591 8.493710 9.994596 32 H 2.772038 2.352292 6.060886 3.302977 4.110726 33 H 3.292275 3.891145 7.444420 2.589355 2.073134 34 H 3.408387 2.301763 6.355285 3.353323 2.059409 35 H 4.377548 4.973270 6.953534 2.516181 5.183564 36 H 4.786381 3.942321 5.459473 3.088768 5.175385 37 H 3.819861 4.631927 7.073287 3.839013 5.939216 38 H 5.213675 4.605513 6.405974 0.977035 2.440561 39 H 6.462999 4.493011 4.499415 2.319493 3.869519 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754752 5.470592 42 H 5.868735 3.415433 6.113242 4.877756 2.132966 43 H 2.449011 6.808223 11.101777 6.192169 6.687867 44 H 8.019496 6.365051 7.119605 4.617955 3.129902 45 H 4.442810 8.692037 12.671438 7.061770 7.970943 46 H 4.898033 7.424174 10.143888 3.962488 5.976650 47 H 6.786613 10.847468 14.530952 8.518972 9.634341 48 H 7.114954 9.884680 12.409018 6.215290 8.084430 6 7 8 9 10 6 N 0.000000 7 N 5.070900 0.000000 8 N 6.939607 2.255696 0.000000 9 N 7.609533 10.634241 12.619128 0.000000 10 C 3.223548 2.977719 4.496188 10.363221 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558382 2.426513 3.608685 10.387097 1.547111 13 C 4.667684 3.429264 4.403603 11.811606 1.535048 14 C 3.024194 5.381471 7.022434 10.093712 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517528 4.309031 4.669805 12.910731 2.578574 17 C 5.497029 3.725157 4.736833 12.209907 2.547213 18 C 1.376749 5.972372 7.734898 6.866381 4.435155 19 C 6.848781 5.234994 5.222386 14.210222 3.868332 20 C 6.832543 4.752538 5.280443 13.565737 3.843193 21 C 6.033054 2.198800 1.322379 12.217576 3.600859 22 C 2.313937 6.467526 7.934238 7.778900 4.814402 23 C 7.394417 5.396468 5.486755 14.486444 4.333887 24 C 2.451910 6.674420 8.569323 5.396371 5.539182 25 C 6.379864 1.324081 1.352869 11.665238 4.125835 26 C 3.741733 7.859450 9.644516 4.833329 6.831512 27 C 2.825747 6.459675 8.534800 4.836368 5.589053 28 C 4.875512 8.708226 10.559765 3.510786 7.926305 29 C 4.210826 7.463967 9.553084 3.513664 6.879894 30 C 5.069505 8.536784 10.523238 2.592375 7.953554 31 C 6.464841 9.663487 11.654127 1.162900 9.269883 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931735 2.727349 4.165239 9.403426 2.158223 34 H 4.035024 3.302301 3.920739 11.067062 2.193609 35 H 2.790006 5.280795 7.162725 9.304271 2.824952 36 H 4.061027 5.508384 6.979658 11.054964 2.766180 37 H 3.260369 6.386675 7.983231 10.143537 3.501704 38 H 3.771062 1.927692 4.060082 9.676651 1.934087 39 H 5.267572 3.577580 4.978972 11.507548 2.704054 40 H 7.580471 6.066835 5.770929 15.048752 4.731673 41 H 7.575998 5.333840 5.874454 13.979527 4.713006 42 H 6.384535 3.228064 2.150396 12.828771 4.008293 43 H 3.357448 7.326758 8.676283 7.751873 5.834320 44 H 7.085304 2.103133 2.148642 11.821483 4.961083 45 H 4.105506 8.282541 9.911904 5.634794 7.129414 46 H 2.441786 5.708230 7.866248 5.657898 4.799441 47 H 5.843153 9.662308 11.438470 3.490120 8.908824 48 H 4.840441 7.591807 9.740605 3.495447 7.202451 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395334 3.840870 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430588 5.906455 4.277753 2.220352 19 C 4.441621 4.406376 2.451469 4.858862 5.824876 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574180 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190300 6.526999 24 C 4.937444 5.543371 7.039903 5.328388 3.582639 25 C 5.643582 3.476210 4.234973 6.569860 6.144495 26 C 6.169193 6.689524 8.337948 6.600709 4.730885 27 C 5.212649 5.777964 7.045874 5.373708 4.116128 28 C 7.358902 7.810969 9.438497 7.674801 5.977201 29 C 6.574465 7.043203 8.314335 6.644283 5.501769 30 C 7.539533 7.971566 9.434570 7.699988 6.305959 31 C 8.913910 9.291629 10.732735 9.006059 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163328 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774720 3.745173 39 H 3.748195 3.875577 2.128540 3.623741 4.939889 40 H 5.154343 5.089973 3.427464 5.639893 6.465342 41 H 5.621765 5.719646 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923203 6.399907 5.613214 43 H 4.949479 5.453525 7.193322 5.796518 3.499384 44 H 6.491988 4.459096 5.035332 7.285573 6.982857 45 H 6.358056 6.877037 8.610104 6.906321 4.863029 46 H 4.554670 5.167798 6.194156 4.614015 3.703126 47 H 8.300479 8.719297 10.425327 8.649491 6.876041 48 H 7.036414 7.468389 8.560264 6.974961 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638266 6.819229 0.000000 19 C 1.385093 2.783140 7.997599 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749320 4.310697 6.805441 4.513112 4.996268 22 C 6.654341 7.295806 1.373546 8.005631 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910146 7.797608 1.470274 9.262297 9.166515 25 C 4.891067 4.357387 7.234405 5.566051 5.089739 26 C 9.125711 9.157980 2.511752 10.491469 10.523050 27 C 8.103112 7.571863 2.480184 9.406861 8.945050 28 C 10.318575 10.149676 3.780782 11.677297 11.528211 29 C 9.422734 8.738920 3.760231 10.709522 10.101958 30 C 10.458637 9.968727 4.274034 11.783284 11.343956 31 C 11.803153 11.185471 5.703488 13.113486 12.551174 32 H 2.739080 3.840408 4.309393 3.964935 4.806068 33 H 4.138073 4.493652 3.601883 5.471379 5.750681 34 H 2.892990 4.130118 4.760256 4.172760 5.125794 35 H 4.573131 3.844173 4.086318 5.594151 4.999564 36 H 3.385466 2.992914 5.344236 4.165925 3.840263 37 H 4.555325 4.623510 4.298515 5.515393 5.570463 38 H 4.028243 2.921370 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610225 3.867241 2.150578 40 H 2.153236 3.866448 8.647870 1.083359 3.410568 41 H 3.841985 2.166063 8.924249 3.399966 1.084112 42 H 3.673531 4.796428 7.078573 4.364083 5.360504 43 H 7.572296 8.335509 2.219036 8.912427 9.585645 44 H 5.780117 4.911280 7.940745 6.351339 5.550897 45 H 9.253190 9.552988 2.745352 10.620593 10.891503 46 H 7.335032 6.607425 2.664310 8.594648 7.969985 47 H 11.252828 11.181910 4.657736 12.619992 12.558923 48 H 9.759410 8.818152 4.628111 10.991999 10.148712 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063315 8.846821 0.000000 24 C 7.786009 2.540563 9.801303 0.000000 25 C 2.087619 7.659422 5.630177 7.912481 0.000000 26 C 8.847630 3.033577 11.104911 1.402816 9.047191 27 C 7.918420 3.774904 9.755222 1.402566 7.686457 28 C 9.873892 4.416549 12.207279 2.425100 9.858129 29 C 9.047729 4.958018 10.988541 2.425083 8.621144 30 C 9.970230 5.223011 12.161125 2.803999 9.669408 31 C 11.190905 6.628979 13.430967 4.233473 10.738263 32 H 4.946819 4.215609 4.831419 5.688060 6.037823 33 H 3.207408 3.818871 6.134438 4.615522 3.868704 34 H 2.649754 4.587632 5.116976 6.016636 4.136121 35 H 6.394347 4.860308 5.746449 4.886341 6.514140 36 H 6.149231 5.780915 4.332975 6.391116 6.576130 37 H 7.005728 4.634502 5.942485 5.357876 7.589635 38 H 3.681413 5.662939 5.141187 5.599647 3.149104 39 H 4.699354 7.278294 3.375277 7.419478 4.306502 40 H 5.019334 8.504630 2.161953 9.976473 6.308736 41 H 5.786036 9.433603 2.144037 9.841827 5.563820 42 H 1.081225 6.933369 5.151055 8.175988 3.147224 43 H 7.604790 1.080540 9.817459 2.949981 8.465624 44 H 3.132855 8.480301 6.223482 8.477128 1.081300 45 H 9.022565 2.738777 11.351468 2.164044 9.449654 46 H 7.295100 4.034303 8.845745 2.145321 6.955586 47 H 10.738653 5.079315 13.199938 3.408909 10.783037 48 H 9.356952 5.899335 11.139328 3.408914 8.699807 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711250 4.899717 6.804196 6.136576 6.993254 34 H 7.054659 6.459474 8.268210 7.765133 8.588244 35 H 6.218215 4.678508 7.157646 5.863374 7.011511 36 H 7.681721 6.358350 8.739051 7.596727 8.708127 37 H 6.509738 5.556619 7.608109 6.806796 7.743843 38 H 6.931571 5.233667 7.778664 6.306011 7.511932 39 H 8.809207 7.014400 9.693013 8.088990 9.378344 40 H 11.146724 10.229903 12.381616 11.560000 12.577640 41 H 11.223121 9.490943 12.155845 10.570246 11.864581 42 H 9.169161 8.471471 10.276753 9.657520 10.504945 43 H 2.928298 4.320988 4.264207 5.322740 5.305431 44 H 9.610212 8.099961 10.308282 8.911045 9.992313 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308622 3.266092 0.000000 34 H 9.947884 2.613179 1.780647 0.000000 35 H 8.253538 3.059570 4.236406 4.734748 0.000000 36 H 9.986896 2.501909 4.709840 4.536120 1.776806 37 H 9.053698 2.480242 4.848697 4.879249 1.774771 38 H 8.676350 4.034271 2.581471 3.457316 3.469739 39 H 10.526386 4.294649 4.527796 4.586461 3.524161 40 H 13.934615 4.494933 6.149069 4.652551 6.469013 41 H 13.009061 5.783251 6.605273 6.127333 5.557053 42 H 11.772416 4.907616 3.594989 2.551402 6.828958 43 H 6.640984 5.149686 4.662030 5.370421 5.916744 44 H 10.962704 6.969926 4.761707 5.188189 7.111024 45 H 4.582913 6.844982 5.921265 7.079252 6.683501 46 H 4.601502 5.562987 4.406979 5.949188 3.821480 47 H 2.673087 8.957342 7.696111 9.110819 8.177078 48 H 2.675442 8.042480 6.624587 8.287315 6.081263 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128245 4.679206 2.436524 0.000000 40 H 4.977239 6.168502 6.063166 4.950504 0.000000 41 H 4.501199 6.270267 4.793165 2.503316 4.298257 42 H 6.415368 7.181847 4.510657 5.360609 4.650399 43 H 6.817138 5.595814 6.657955 8.339780 9.342863 44 H 7.260023 8.336290 3.674930 4.696778 7.128560 45 H 7.993373 6.720332 7.462439 9.316094 11.186731 46 H 5.525636 4.944601 4.318912 5.993789 9.470378 47 H 9.725517 8.521632 8.810715 10.751664 13.286371 48 H 7.841978 7.221298 6.389059 8.062060 11.900624 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478929 7.598376 0.000000 44 H 5.837696 4.163681 9.288348 0.000000 45 H 11.662570 9.220987 2.269550 10.095534 0.000000 46 H 8.469988 7.912895 4.787382 7.344794 4.295206 47 H 13.207961 11.094212 4.716705 11.239975 2.456076 48 H 10.513077 10.057245 6.343989 8.868990 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0384339447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3222 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2633. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3080 367. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000255 -0.000001182 -0.000000656 2 9 0.000000041 -0.000000831 -0.000000276 3 9 -0.000000020 0.000000158 -0.000000175 4 8 -0.000000140 0.000000412 0.000000187 5 7 -0.000000001 -0.000000344 0.000000995 6 7 0.000000119 -0.000000225 -0.000000449 7 7 -0.000000377 -0.000000202 0.000000930 8 7 -0.000000428 -0.000000667 0.000001324 9 7 -0.000000133 0.000001023 0.000000171 10 6 -0.000000046 -0.000000025 -0.000000010 11 6 0.000000058 -0.000000146 -0.000000534 12 6 -0.000000035 -0.000000380 0.000000374 13 6 -0.000000025 0.000000018 -0.000000096 14 6 0.000000111 0.000000291 -0.000000863 15 6 0.000000039 -0.000000076 -0.000000443 16 6 0.000000089 -0.000000364 -0.000000242 17 6 0.000000034 0.000000465 0.000000147 18 6 0.000000052 -0.000000276 -0.000000376 19 6 0.000000128 -0.000000341 -0.000000154 20 6 0.000000003 0.000000537 -0.000000029 21 6 0.000000011 -0.000000546 0.000001100 22 6 0.000000113 -0.000000581 -0.000000500 23 6 -0.000000032 0.000000105 -0.000000119 24 6 0.000000048 -0.000000024 -0.000000249 25 6 0.000000054 0.000000361 0.000001795 26 6 0.000000018 -0.000000207 -0.000000339 27 6 -0.000000048 0.000000476 -0.000000099 28 6 0.000000014 0.000000018 -0.000000108 29 6 -0.000000147 0.000000766 -0.000000077 30 6 -0.000000095 0.000000517 -0.000000020 31 6 0.000000139 0.000000899 -0.000000040 32 1 0.000000169 -0.000000470 -0.000000680 33 1 -0.000000024 -0.000000427 0.000000417 34 1 0.000000053 -0.000000782 0.000000212 35 1 0.000000050 0.000000613 -0.000000734 36 1 0.000000098 0.000000416 -0.000000897 37 1 0.000000156 0.000000188 -0.000001244 38 1 -0.000000117 0.000000434 0.000000506 39 1 -0.000000072 0.000000801 0.000000123 40 1 0.000000077 -0.000000666 -0.000000322 41 1 -0.000000093 0.000000883 0.000000040 42 1 -0.000000023 -0.000001016 0.000000944 43 1 0.000000140 -0.000001019 -0.000000560 44 1 -0.000000265 0.000000274 0.000001762 45 1 0.000000110 -0.000000560 -0.000000468 46 1 -0.000000041 0.000000649 -0.000000093 47 1 0.000000064 -0.000000092 -0.000000266 48 1 -0.000000081 0.000001140 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000499 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 0.000000050 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= 4.77D-11 DEPred=-7.67D-12 R=-6.23D+00 Trust test=-6.23D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-5.81882936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 -0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 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0.00000 3.13193 D84 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D85 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13419 -0.00000 0.00000 -0.00001 -0.00001 -3.13419 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D89 -3.03675 -0.00000 0.00000 -0.00004 -0.00004 -3.03678 D90 0.10567 -0.00000 0.00000 -0.00004 -0.00004 0.10563 D91 0.11073 -0.00000 0.00000 -0.00004 -0.00004 0.11069 D92 -3.03005 -0.00000 0.00000 -0.00004 -0.00004 -3.03008 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D95 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D97 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D98 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00001 -0.00001 0.01444 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00001 -0.00001 -3.12796 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.338425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735719 2.573460 2 9 0 -3.567716 -1.080801 1.756221 3 9 0 -7.015165 -1.102652 -1.407336 4 8 0 -0.869541 0.254839 -1.276628 5 7 0 -2.101414 2.039942 0.701060 6 7 0 1.542117 -1.029969 0.243576 7 7 0 -1.792108 2.733226 -0.416285 8 7 0 -3.458190 3.759790 0.705543 9 7 0 8.625537 0.996970 -1.659496 10 6 0 -1.554068 -0.222827 -0.148140 11 6 0 -0.890935 -1.577608 0.259575 12 6 0 -1.412764 0.801642 1.002533 13 6 0 -3.035295 -0.462272 -0.472183 14 6 0 -0.803686 -2.531193 -0.935097 15 6 0 0.471257 -1.400490 0.875063 16 6 0 -3.968251 -0.876543 0.479095 17 6 0 -3.517113 -0.278010 -1.770391 18 6 0 2.642941 -0.980769 1.068927 19 6 0 -5.306172 -1.098199 0.197457 20 6 0 -4.851310 -0.488158 -2.104649 21 6 0 -3.097136 2.664157 1.352005 22 6 0 2.394493 -1.330957 2.373638 23 6 0 -5.726274 -0.895027 -1.109087 24 6 0 3.935803 -0.567074 0.504064 25 6 0 -2.635851 3.752551 -0.368683 26 6 0 5.120704 -0.612693 1.253613 27 6 0 3.993198 -0.111789 -0.821309 28 6 0 6.326431 -0.211311 0.702662 29 6 0 5.194622 0.291269 -1.382639 30 6 0 6.371501 0.245301 -0.622807 31 6 0 7.614126 0.659709 -1.195125 32 1 0 -1.539168 -2.019391 1.023185 33 1 0 -0.350884 1.020550 1.141932 34 1 0 -1.825745 0.413259 1.933568 35 1 0 -0.142110 -2.116925 -1.697051 36 1 0 -1.792073 -2.691354 -1.373490 37 1 0 -0.407293 -3.498347 -0.614847 38 1 0 -1.043317 1.214374 -1.337374 39 1 0 -2.808358 0.031746 -2.530125 40 1 0 -5.993345 -1.417632 0.971681 41 1 0 -5.213278 -0.341961 -3.116037 42 1 0 -3.514936 2.294113 2.278049 43 1 0 3.077213 -1.367813 3.210359 44 1 0 -2.648512 4.514073 -1.136233 45 1 0 5.108004 -0.972516 2.277380 46 1 0 3.076944 -0.079020 -1.400290 47 1 0 7.237929 -0.251446 1.289562 48 1 0 5.229516 0.643773 -2.408127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434424 0.000000 3 F 8.741265 4.679046 0.000000 4 O 4.623872 4.273436 6.295121 0.000000 5 N 5.083534 3.605890 6.202111 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126955 4.786330 7 N 5.943738 4.734910 6.555644 2.780957 1.350842 8 N 7.164158 4.954518 6.384331 4.786939 2.190603 9 N 9.356669 12.831978 15.783014 9.531729 11.033018 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680469 2.958962 6.389108 2.405963 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121491 6.391103 2.807660 5.025572 15 C 1.752095 4.146317 7.832277 3.027809 4.299474 16 C 5.225331 1.353957 3.590743 3.736922 3.469904 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249371 9.971246 4.400669 5.636393 19 C 6.528653 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965248 3.795991 6.095389 4.204367 1.343442 22 C 1.713746 5.999310 10.143449 5.147146 5.862905 23 C 7.489792 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624606 11.129420 5.190158 6.579007 25 C 7.083941 5.361425 6.620437 4.022214 2.088780 26 C 4.709848 8.715525 12.433826 6.560318 7.713674 27 C 4.973598 8.046743 11.068391 4.897751 6.640169 28 C 6.084225 9.988000 13.536793 7.477761 8.723343 29 C 6.292201 9.408166 12.289122 6.065200 7.786642 30 C 6.770533 10.305646 13.477213 7.270506 8.761486 31 C 8.196129 11.695016 14.736590 8.493714 9.994612 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292275 3.891148 7.444421 2.589354 2.073134 34 H 3.408388 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973271 6.953529 2.516183 5.183565 36 H 4.786382 3.942319 5.459469 3.088770 5.175385 37 H 3.819862 4.631929 7.073285 3.839014 5.939217 38 H 5.213675 4.605513 6.405971 0.977034 2.440562 39 H 6.462997 4.493011 4.499415 2.319490 3.869519 40 H 6.929779 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868736 3.415426 6.113238 4.877754 2.132966 43 H 2.449010 6.808229 11.101780 6.192166 6.687866 44 H 8.019496 6.365048 7.119603 4.617957 3.129902 45 H 4.442810 8.692034 12.671436 7.061758 7.970909 46 H 4.898034 7.424193 10.143892 3.962512 5.976710 47 H 6.786612 10.847468 14.530949 8.518963 9.634320 48 H 7.114955 9.884697 12.409020 6.215308 8.084482 6 7 8 9 10 6 N 0.000000 7 N 5.070908 0.000000 8 N 6.939616 2.255696 0.000000 9 N 7.609534 10.634259 12.619153 0.000000 10 C 3.223551 2.977720 4.496187 10.363226 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558390 2.426513 3.608685 10.387109 1.547112 13 C 4.667686 3.429263 4.403599 11.811609 1.535048 14 C 3.024191 5.381473 7.022433 10.093707 2.551651 15 C 1.297229 4.886513 6.488280 8.869278 2.556516 16 C 5.517532 4.309029 4.669799 12.910736 2.578575 17 C 5.497028 3.725156 4.736830 12.209906 2.547212 18 C 1.376750 5.972376 7.734905 6.866382 4.435157 19 C 6.848783 5.234992 5.222380 14.210225 3.868332 20 C 6.832542 4.752537 5.280439 13.565735 3.843193 21 C 6.033063 2.198800 1.322379 12.217598 3.600857 22 C 2.313936 6.467525 7.934238 7.778902 4.814400 23 C 7.394418 5.396467 5.486749 14.486444 4.333887 24 C 2.451910 6.674428 8.569334 5.396371 5.539184 25 C 6.379872 1.324081 1.352869 11.665259 4.125836 26 C 3.741735 7.859434 9.644501 4.833329 6.831507 27 C 2.825745 6.459715 8.534845 4.836369 5.589065 28 C 4.875513 8.708216 10.559757 3.510786 7.926302 29 C 4.210824 7.464006 9.553130 3.513664 6.879906 30 C 5.069505 8.536798 10.523258 2.592375 7.953558 31 C 6.464841 9.663503 11.654150 1.162900 9.269888 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931744 2.727349 4.165240 9.403440 2.158223 34 H 4.035030 3.302301 3.920739 11.067073 2.193609 35 H 2.790004 5.280797 7.162725 9.304266 2.824952 36 H 4.061025 5.508386 6.979655 11.054959 2.766180 37 H 3.260364 6.386676 7.983230 10.143528 3.501705 38 H 3.771067 1.927693 4.060082 9.676661 1.934087 39 H 5.267569 3.577580 4.978971 11.507545 2.704053 40 H 7.580475 6.066833 5.770922 15.048757 4.731674 41 H 7.575996 5.333839 5.874451 13.979522 4.713006 42 H 6.384543 3.228064 2.150396 12.828793 4.008290 43 H 3.357448 7.326756 8.676284 7.751876 5.834319 44 H 7.085312 2.103133 2.148642 11.821506 4.961084 45 H 4.105510 8.282506 9.911865 5.634794 7.129403 46 H 2.441781 5.708298 7.866319 5.657899 4.799462 47 H 5.843155 9.662285 11.438446 3.490120 8.908817 48 H 4.840439 7.591867 9.740674 3.495448 7.202468 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900891 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624532 4.915840 18 C 3.674173 4.430592 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858860 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574179 6.191600 4.755696 2.439139 23 C 5.071455 5.093525 2.798980 5.190297 6.527000 24 C 4.937444 5.543377 7.039905 5.328387 3.582639 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169195 6.689513 8.337945 6.600719 4.730886 27 C 5.212647 5.777991 7.045882 5.373692 4.116127 28 C 7.358904 7.810963 9.438494 7.674808 5.977202 29 C 6.574463 7.043229 8.314343 6.644267 5.501768 30 C 7.539533 7.971576 9.434572 7.699984 6.305959 31 C 8.913910 9.291641 10.732738 9.006055 7.716909 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763996 1.090055 2.831466 4.235993 3.112287 35 H 2.163328 4.173769 3.550873 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702850 4.018022 1.093194 2.718949 38 H 3.220036 2.404580 2.743661 3.774722 3.745173 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154345 5.089975 3.427464 5.639891 6.465346 41 H 5.621764 5.719646 3.427543 5.384584 7.025902 42 H 5.094099 2.876376 3.923199 6.399904 5.613216 43 H 4.949479 5.453524 7.193322 5.796519 3.499383 44 H 6.491990 4.459096 5.035332 7.285575 6.982859 45 H 6.358061 6.877012 8.610097 6.906343 4.863032 46 H 4.554666 5.167844 6.194170 4.613984 3.703123 47 H 8.300482 8.719282 10.425322 8.649504 6.876043 48 H 7.036411 7.468427 8.560275 6.974937 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638270 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153407 2.424612 0.000000 21 C 3.749316 4.310695 6.805446 4.513108 4.996266 22 C 6.654344 7.295805 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910150 7.797607 1.470274 9.262300 9.166514 25 C 4.891066 4.357388 7.234410 5.566049 5.089740 26 C 9.125711 9.157975 2.511752 10.491469 10.523046 27 C 8.103121 7.571867 2.480184 9.406868 8.945051 28 C 10.318575 10.149671 3.780783 11.677297 11.528206 29 C 9.422743 8.738922 3.760231 10.709528 10.101958 30 C 10.458641 9.968725 4.274034 11.783287 11.343954 31 C 11.803158 11.185470 5.703488 13.113490 12.551172 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601887 5.471381 5.750681 34 H 2.892993 4.130120 4.760260 4.172764 5.125797 35 H 4.573130 3.844169 4.086318 5.594148 4.999558 36 H 3.385463 2.992912 5.344236 4.165922 3.840260 37 H 4.555325 4.623508 4.298514 5.515393 5.570460 38 H 4.028242 2.921366 4.919089 5.086809 4.241242 39 H 3.350485 1.084195 6.610221 3.867241 2.150578 40 H 2.153236 3.866448 8.647875 1.083359 3.410568 41 H 3.841984 2.166063 8.924247 3.399966 1.084112 42 H 3.673526 4.796425 7.078579 4.364078 5.360502 43 H 7.572299 8.335507 2.219037 8.912430 9.585645 44 H 5.780115 4.911281 7.940749 6.351337 5.550897 45 H 9.253186 9.552981 2.745353 10.620590 10.891498 46 H 7.335046 6.607433 2.664309 8.594658 7.969989 47 H 11.252825 11.181903 4.657736 12.619990 12.558917 48 H 9.759422 8.818158 4.628111 10.992008 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063313 8.846823 0.000000 24 C 7.786019 2.540563 9.801303 0.000000 25 C 2.087619 7.659421 5.630177 7.912489 0.000000 26 C 8.847616 3.033576 11.104909 1.402817 9.047173 27 C 7.918460 3.774906 9.755225 1.402566 7.686500 28 C 9.873884 4.416549 12.207277 2.425100 9.858118 29 C 9.047769 4.958019 10.988544 2.425083 8.621188 30 C 9.970247 5.223012 12.161125 2.804000 9.669424 31 C 11.190925 6.628981 13.430967 4.233473 10.738282 32 H 4.946818 4.215609 4.831422 5.688060 6.037824 33 H 3.207410 3.818871 6.134439 4.615529 3.868703 34 H 2.649753 4.587631 5.116980 6.016641 4.136121 35 H 6.394346 4.860309 5.746445 4.886340 6.514142 36 H 6.149229 5.780916 4.332971 6.391115 6.576132 37 H 7.005727 4.634504 5.942483 5.357873 7.589636 38 H 3.681413 5.662937 5.141184 5.599651 3.149106 39 H 4.699353 7.278290 3.375277 7.419474 4.306505 40 H 5.019330 8.504635 2.161953 9.976477 6.308734 41 H 5.786035 9.433601 2.144037 9.841824 5.563822 42 H 1.081225 6.933370 5.151051 8.175998 3.147224 43 H 7.604791 1.080540 9.817461 2.949981 8.465623 44 H 3.132855 8.480299 6.223481 8.477136 1.081300 45 H 9.022529 2.738775 11.351465 2.164044 9.449613 46 H 7.295164 4.034305 8.845752 2.145320 6.955658 47 H 10.738631 5.079314 13.199935 3.408909 10.783009 48 H 9.357012 5.899338 11.139333 3.408915 8.699875 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810712 6.135811 8.077100 7.514724 8.391472 33 H 5.711237 4.899750 6.804188 6.136607 6.993266 34 H 7.054649 6.459498 8.268204 7.765157 8.588253 35 H 6.218226 4.678490 7.157654 5.863357 7.011507 36 H 7.681731 6.358335 8.739058 7.596712 8.708123 37 H 6.509754 5.556593 7.608119 6.806772 7.743837 38 H 6.931561 5.233691 7.778658 6.306033 7.511939 39 H 8.809199 7.014401 9.693006 8.088990 9.378340 40 H 11.146726 10.229911 12.381618 11.560007 12.577644 41 H 11.223116 9.490941 12.155839 10.570243 11.864576 42 H 9.169148 8.471509 10.276746 9.657558 10.504962 43 H 2.928295 4.320992 4.264206 5.322744 5.305433 44 H 9.610193 8.100005 10.308269 8.911091 9.992330 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308635 3.266092 0.000000 34 H 9.947895 2.613180 1.780647 0.000000 35 H 8.253533 3.059570 4.236409 4.734749 0.000000 36 H 9.986892 2.501908 4.709842 4.536120 1.776806 37 H 9.053690 2.480242 4.848699 4.879250 1.774771 38 H 8.676359 4.034271 2.581471 3.457317 3.469740 39 H 10.526382 4.294650 4.527794 4.586462 3.524156 40 H 13.934621 4.494937 6.149072 4.652556 6.469010 41 H 13.009056 5.783253 6.605272 6.127336 5.557047 42 H 11.772436 4.907613 3.594990 2.551402 6.828956 43 H 6.640987 5.149686 4.662029 5.370420 5.916746 44 H 10.962725 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844988 5.921234 7.079227 6.683522 46 H 4.601503 5.562982 4.407035 5.949228 3.821444 47 H 2.673087 8.957345 7.696093 9.110805 8.177092 48 H 2.675443 8.042476 6.624631 8.287349 6.081236 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810022 0.000000 39 H 3.128245 4.679204 2.436521 0.000000 40 H 4.977236 6.168502 6.063164 4.950504 0.000000 41 H 4.501196 6.270264 4.793161 2.503316 4.298257 42 H 6.415363 7.181845 4.510656 5.360607 4.650394 43 H 6.817139 5.595816 6.657953 8.339776 9.342868 44 H 7.260025 8.336292 3.674931 4.696780 7.128557 45 H 7.993393 6.720365 7.462418 9.316085 11.186730 46 H 5.525608 4.944555 4.318956 5.993795 9.470389 47 H 9.725530 8.521652 8.810701 10.751655 13.286371 48 H 7.841955 7.221261 6.389095 8.062063 11.900634 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478927 7.598378 0.000000 44 H 5.837697 4.163681 9.288346 0.000000 45 H 11.662565 9.220953 2.269542 10.095492 0.000000 46 H 8.469989 7.912953 4.787386 7.344868 4.295206 47 H 13.207954 11.094192 4.716703 11.239945 2.456075 48 H 10.513075 10.057301 6.343994 8.869062 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379592314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1623 970. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000051 -0.000000628 -0.000000593 2 9 0.000000157 -0.000000825 -0.000000247 3 9 0.000000003 0.000000160 -0.000000169 4 8 0.000000020 0.000000430 0.000000119 5 7 -0.000000277 -0.000000356 0.000000745 6 7 0.000000007 0.000000186 -0.000000330 7 7 0.000000123 0.000000285 0.000001221 8 7 0.000000092 -0.000000270 0.000001743 9 7 -0.000000133 0.000001035 0.000000168 10 6 0.000000037 -0.000000049 0.000000015 11 6 0.000000098 -0.000000138 -0.000000525 12 6 0.000000011 -0.000000505 0.000000339 13 6 -0.000000016 0.000000013 -0.000000039 14 6 0.000000072 0.000000301 -0.000000899 15 6 0.000000165 -0.000000535 -0.000000522 16 6 0.000000041 -0.000000388 -0.000000130 17 6 -0.000000073 0.000000480 -0.000000013 18 6 0.000000036 -0.000000239 -0.000000438 19 6 -0.000000009 -0.000000343 -0.000000276 20 6 -0.000000094 0.000000518 0.000000018 21 6 -0.000000172 -0.000000768 0.000001116 22 6 0.000000165 -0.000000959 -0.000000525 23 6 0.000000085 0.000000133 -0.000000124 24 6 0.000000048 0.000000039 -0.000000313 25 6 -0.000000482 -0.000000336 0.000001219 26 6 0.000000111 -0.000000200 -0.000000349 27 6 -0.000000007 0.000000515 -0.000000134 28 6 0.000000013 0.000000079 -0.000000301 29 6 0.000000019 0.000000764 0.000000050 30 6 -0.000000037 0.000000552 -0.000000067 31 6 -0.000000143 0.000000784 0.000000094 32 1 0.000000094 -0.000000457 -0.000000642 33 1 -0.000000012 -0.000000447 0.000000437 34 1 0.000000003 -0.000000841 0.000000271 35 1 0.000000052 0.000000615 -0.000000737 36 1 0.000000091 0.000000410 -0.000000908 37 1 0.000000150 0.000000216 -0.000001238 38 1 -0.000000070 0.000000453 0.000000520 39 1 -0.000000088 0.000000769 0.000000140 40 1 0.000000110 -0.000000663 -0.000000306 41 1 -0.000000064 0.000000883 0.000000071 42 1 -0.000000081 -0.000001007 0.000000986 43 1 0.000000173 -0.000001048 -0.000000554 44 1 -0.000000261 0.000000297 0.000001774 45 1 0.000000112 -0.000000612 -0.000000466 46 1 -0.000000040 0.000000678 -0.000000081 47 1 0.000000041 -0.000000129 -0.000000263 48 1 -0.000000119 0.000001147 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001774 RMS 0.000000500 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 0.000000046 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -2.73D-11 DEPred=-1.34D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-4.91778493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 -0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 -0.00000 0.00000 -0.00000 -0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 -0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 -0.00000 -0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 -0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00001 -0.00001 0.00645 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D3 -0.00456 0.00000 0.00000 0.00001 0.00001 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13224 D5 -2.78680 0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D10 -0.99325 -0.00000 0.00000 0.00000 0.00000 -0.99325 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-0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.573106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735712 2.573463 2 9 0 -3.567712 -1.080799 1.756223 3 9 0 -7.015167 -1.102655 -1.407327 4 8 0 -0.869541 0.254833 -1.276632 5 7 0 -2.101411 2.039942 0.701051 6 7 0 1.542116 -1.029967 0.243578 7 7 0 -1.792105 2.733223 -0.416296 8 7 0 -3.458181 3.759795 0.705533 9 7 0 8.625535 0.996977 -1.659490 10 6 0 -1.554068 -0.222830 -0.148143 11 6 0 -0.890935 -1.577609 0.259576 12 6 0 -1.412763 0.801642 1.002528 13 6 0 -3.035296 -0.462274 -0.472183 14 6 0 -0.803686 -2.531197 -0.935094 15 6 0 0.471256 -1.400489 0.875064 16 6 0 -3.968249 -0.876543 0.479098 17 6 0 -3.517116 -0.278015 -1.770391 18 6 0 2.642940 -0.980768 1.068929 19 6 0 -5.306171 -1.098200 0.197463 20 6 0 -4.851314 -0.488163 -2.104645 21 6 0 -3.097130 2.664162 1.351997 22 6 0 2.394492 -1.330955 2.373640 23 6 0 -5.726276 -0.895029 -1.109081 24 6 0 3.935802 -0.567073 0.504066 25 6 0 -2.635848 3.752548 -0.368697 26 6 0 5.120707 -0.612720 1.253606 27 6 0 3.993192 -0.111759 -0.821297 28 6 0 6.326435 -0.211336 0.702656 29 6 0 5.194616 0.291301 -1.382626 30 6 0 6.371499 0.245305 -0.622803 31 6 0 7.614124 0.659715 -1.195120 32 1 0 -1.539169 -2.019390 1.023187 33 1 0 -0.350882 1.020549 1.141927 34 1 0 -1.825745 0.413261 1.933563 35 1 0 -0.142109 -2.116930 -1.697048 36 1 0 -1.792073 -2.691359 -1.373487 37 1 0 -0.407293 -3.498350 -0.614842 38 1 0 -1.043315 1.214368 -1.337380 39 1 0 -2.808362 0.031739 -2.530127 40 1 0 -5.993342 -1.417630 0.971689 41 1 0 -5.213284 -0.341967 -3.116033 42 1 0 -3.514929 2.294123 2.278043 43 1 0 3.077212 -1.367809 3.210361 44 1 0 -2.648509 4.514067 -1.136250 45 1 0 5.108011 -0.972568 2.277364 46 1 0 3.076935 -0.078970 -1.400272 47 1 0 7.237936 -0.251494 1.289548 48 1 0 5.229506 0.643827 -2.408107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434416 0.000000 3 F 8.741261 4.679047 0.000000 4 O 4.623871 4.273435 6.295123 0.000000 5 N 5.083530 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329260 8.715381 3.126954 4.786325 7 N 5.943735 4.734911 6.555645 2.780956 1.350842 8 N 7.164152 4.954523 6.384335 4.786940 2.190602 9 N 9.356668 12.831972 15.783016 9.531727 11.033010 10 C 3.868396 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680465 2.958960 6.389106 2.405964 1.448624 13 C 5.015973 2.373148 4.138110 2.419065 2.917140 14 C 3.915307 4.121490 6.391106 2.807659 5.025572 15 C 1.752094 4.146311 7.832276 3.027809 4.299472 16 C 5.225326 1.353957 3.590743 3.736923 3.469904 17 C 6.255216 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249366 9.971245 4.400669 5.636390 19 C 6.528648 2.335011 2.344363 4.866964 4.513537 20 C 7.397160 4.111588 2.355019 4.134267 4.671746 21 C 5.965243 3.795995 6.095391 4.204368 1.343442 22 C 1.713746 5.999304 10.143447 5.147147 5.862904 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624600 11.129420 5.190158 6.579003 25 C 7.083937 5.361427 6.620437 4.022212 2.088780 26 C 4.709848 8.715523 12.433827 6.560323 7.713685 27 C 4.973597 8.046733 11.068391 4.897744 6.640147 28 C 6.084225 9.987998 13.536795 7.477765 8.723351 29 C 6.292200 9.408157 12.289123 6.065193 7.786622 30 C 6.770533 10.305641 13.477214 7.270506 8.761479 31 C 8.196128 11.695010 14.736592 8.493713 9.994605 32 H 2.772038 2.352293 6.060887 3.302977 4.110726 33 H 3.292271 3.891146 7.444420 2.589355 2.073134 34 H 3.408384 2.301763 6.355285 3.353323 2.059409 35 H 4.377549 4.973269 6.953533 2.516181 5.183564 36 H 4.786383 3.942320 5.459473 3.088769 5.175385 37 H 3.819864 4.631927 7.073287 3.839013 5.939216 38 H 5.213673 4.605513 6.405974 0.977035 2.440562 39 H 6.462998 4.493011 4.499415 2.319493 3.869518 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470592 42 H 5.868731 3.415433 6.113241 4.877756 2.132966 43 H 2.449011 6.808223 11.101777 6.192167 6.687865 44 H 8.019492 6.365050 7.119603 4.617955 3.129902 45 H 4.442810 8.692035 12.671437 7.061766 7.970932 46 H 4.898034 7.424181 10.143890 3.962498 5.976673 47 H 6.786613 10.847468 14.530952 8.518969 9.634335 48 H 7.114954 9.884686 12.409020 6.215298 8.084451 6 7 8 9 10 6 N 0.000000 7 N 5.070903 0.000000 8 N 6.939610 2.255696 0.000000 9 N 7.609533 10.634251 12.619140 0.000000 10 C 3.223549 2.977719 4.496188 10.363224 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558385 2.426513 3.608685 10.387103 1.547111 13 C 4.667685 3.429263 4.403602 11.811608 1.535048 14 C 3.024193 5.381471 7.022434 10.093709 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517529 4.309031 4.669804 12.910733 2.578574 17 C 5.497029 3.725156 4.736832 12.209909 2.547213 18 C 1.376749 5.972373 7.734900 6.866381 4.435156 19 C 6.848781 5.234993 5.222386 14.210224 3.868332 20 C 6.832543 4.752537 5.280442 13.565738 3.843193 21 C 6.033057 2.198800 1.322379 12.217587 3.600858 22 C 2.313937 6.467525 7.934236 7.778901 4.814401 23 C 7.394417 5.396468 5.486754 14.486446 4.333887 24 C 2.451910 6.674424 8.569327 5.396371 5.539183 25 C 6.379867 1.324081 1.352869 11.665249 4.125835 26 C 3.741734 7.859445 9.644511 4.833329 6.831511 27 C 2.825747 6.459691 8.534817 4.836368 5.589058 28 C 4.875512 8.708224 10.559763 3.510786 7.926305 29 C 4.210825 7.463983 9.553102 3.513664 6.879899 30 C 5.069505 8.536791 10.523247 2.592375 7.953557 31 C 6.464841 9.663495 11.654138 1.162900 9.269886 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931738 2.727349 4.165239 9.403433 2.158223 34 H 4.035027 3.302301 3.920739 11.067068 2.193609 35 H 2.790006 5.280795 7.162725 9.304268 2.824952 36 H 4.061026 5.508385 6.979658 11.054961 2.766180 37 H 3.260367 6.386675 7.983231 10.143531 3.501704 38 H 3.771064 1.927693 4.060082 9.676656 1.934087 39 H 5.267572 3.577579 4.978972 11.507549 2.704054 40 H 7.580472 6.066834 5.770928 15.048754 4.731673 41 H 7.575998 5.333839 5.874453 13.979528 4.713006 42 H 6.384538 3.228064 2.150396 12.828781 4.008293 43 H 3.357448 7.326756 8.676281 7.751874 5.834319 44 H 7.085307 2.103133 2.148642 11.821495 4.961084 45 H 4.105508 8.282529 9.911890 5.634794 7.129410 46 H 2.441784 5.708256 7.866275 5.657898 4.799449 47 H 5.843154 9.662302 11.438463 3.490120 8.908822 48 H 4.840441 7.591831 9.740632 3.495447 7.202458 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674173 4.430589 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904416 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574178 6.191599 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543374 7.039904 5.328387 3.582639 25 C 5.643582 3.476210 4.234973 6.569860 6.144495 26 C 6.169194 6.689521 8.337947 6.600712 4.730885 27 C 5.212649 5.777975 7.045877 5.373702 4.116128 28 C 7.358903 7.810968 9.438496 7.674803 5.977201 29 C 6.574465 7.043214 8.314339 6.644276 5.501768 30 C 7.539533 7.971571 9.434572 7.699985 6.305959 31 C 8.913910 9.291635 10.732737 9.006057 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163328 4.173768 3.550875 1.090814 2.739575 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623741 4.939888 40 H 5.154344 5.089973 3.427464 5.639892 6.465343 41 H 5.621765 5.719646 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613214 43 H 4.949479 5.453524 7.193321 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285574 6.982857 45 H 6.358058 6.877029 8.610102 6.906328 4.863030 46 H 4.554669 5.167815 6.194162 4.614004 3.703125 47 H 8.300480 8.719293 10.425326 8.649495 6.876042 48 H 7.036413 7.468405 8.560269 6.974952 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749319 4.310696 6.805442 4.513112 4.996267 22 C 6.654341 7.295806 1.373546 8.005631 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797609 1.470274 9.262298 9.166516 25 C 4.891067 4.357386 7.234407 5.566050 5.089738 26 C 9.125711 9.157979 2.511752 10.491469 10.523050 27 C 8.103115 7.571866 2.480184 9.406864 8.945052 28 C 10.318575 10.149675 3.780782 11.677297 11.528210 29 C 9.422737 8.738922 3.760231 10.709525 10.101959 30 C 10.458639 9.968728 4.274034 11.783285 11.343957 31 C 11.803155 11.185472 5.703488 13.113488 12.551175 32 H 2.739081 3.840409 4.309393 3.964935 4.806068 33 H 4.138073 4.493651 3.601884 5.471380 5.750681 34 H 2.892990 4.130118 4.760257 4.172760 5.125794 35 H 4.573130 3.844172 4.086318 5.594150 4.999563 36 H 3.385465 2.992915 5.344236 4.165924 3.840263 37 H 4.555325 4.623510 4.298514 5.515393 5.570463 38 H 4.028243 2.921369 4.919088 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673531 4.796428 7.078575 4.364082 5.360503 43 H 7.572296 8.335509 2.219037 8.912427 9.585645 44 H 5.780116 4.911280 7.940747 6.351338 5.550896 45 H 9.253188 9.552986 2.745352 10.620591 10.891502 46 H 7.335038 6.607429 2.664310 8.594653 7.969988 47 H 11.252827 11.181909 4.657736 12.619991 12.558922 48 H 9.759415 8.818156 4.628111 10.992003 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063315 8.846821 0.000000 24 C 7.786013 2.540563 9.801303 0.000000 25 C 2.087619 7.659421 5.630177 7.912485 0.000000 26 C 8.847626 3.033577 11.104910 1.402817 9.047186 27 C 7.918435 3.774905 9.755224 1.402566 7.686474 28 C 9.873890 4.416549 12.207279 2.425100 9.858127 29 C 9.047745 4.958018 10.988544 2.425083 8.621163 30 C 9.970238 5.223012 12.161126 2.803999 9.669416 31 C 11.190915 6.628980 13.430968 4.233473 10.738273 32 H 4.946819 4.215609 4.831420 5.688060 6.037823 33 H 3.207408 3.818870 6.134438 4.615525 3.868704 34 H 2.649753 4.587631 5.116977 6.016639 4.136121 35 H 6.394347 4.860309 5.746448 4.886340 6.514140 36 H 6.149231 5.780915 4.332974 6.391115 6.576131 37 H 7.005728 4.634503 5.942485 5.357874 7.589635 38 H 3.681413 5.662937 5.141187 5.599649 3.149105 39 H 4.699353 7.278293 3.375277 7.419478 4.306502 40 H 5.019333 8.504630 2.161953 9.976474 6.308736 41 H 5.786036 9.433602 2.144037 9.841827 5.563819 42 H 1.081225 6.933368 5.151054 8.175992 3.147224 43 H 7.604788 1.080540 9.817459 2.949981 8.465622 44 H 3.132855 8.480299 6.223481 8.477132 1.081300 45 H 9.022553 2.738777 11.351467 2.164044 9.449641 46 H 7.295124 4.034304 8.845749 2.145321 6.955613 47 H 10.738647 5.079315 13.199937 3.408909 10.783030 48 H 9.356976 5.899336 11.139331 3.408914 8.699835 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454568 1.429475 32 H 6.810710 6.135813 8.077099 7.514725 8.391472 33 H 5.711246 4.899730 6.804194 6.136589 6.993260 34 H 7.054656 6.459484 8.268209 7.765144 8.588249 35 H 6.218219 4.678501 7.157648 5.863367 7.011508 36 H 7.681724 6.358344 8.739053 7.596721 8.708124 37 H 6.509742 5.556608 7.608111 6.806786 7.743839 38 H 6.931568 5.233676 7.778663 6.306020 7.511935 39 H 8.809206 7.014402 9.693012 8.088992 9.378345 40 H 11.146724 10.229906 12.381617 11.560003 12.577641 41 H 11.223120 9.490944 12.155845 10.570247 11.864581 42 H 9.169156 8.471486 10.276751 9.657535 10.504953 43 H 2.928297 4.320989 4.264207 5.322742 5.305432 44 H 9.610207 8.099979 10.308280 8.911064 9.992322 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308629 3.266092 0.000000 34 H 9.947890 2.613179 1.780647 0.000000 35 H 8.253535 3.059570 4.236407 4.734748 0.000000 36 H 9.986894 2.501909 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848697 4.879249 1.774771 38 H 8.676355 4.034271 2.581471 3.457316 3.469739 39 H 10.526387 4.294650 4.527796 4.586461 3.524160 40 H 13.934618 4.494933 6.149069 4.652551 6.469012 41 H 13.009061 5.783252 6.605272 6.127333 5.557052 42 H 11.772425 4.907616 3.594989 2.551402 6.828958 43 H 6.640985 5.149686 4.662028 5.370420 5.916745 44 H 10.962716 6.969926 4.761707 5.188189 7.111024 45 H 4.582913 6.844984 5.921254 7.079244 6.683508 46 H 4.601503 5.562985 4.407000 5.949203 3.821466 47 H 2.673087 8.957342 7.696106 9.110816 8.177082 48 H 2.675442 8.042479 6.624605 8.287329 6.081253 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128246 4.679207 2.436524 0.000000 40 H 4.977238 6.168502 6.063166 4.950504 0.000000 41 H 4.501199 6.270268 4.793165 2.503316 4.298257 42 H 6.415368 7.181847 4.510658 5.360608 4.650398 43 H 6.817138 5.595816 6.657953 8.339779 9.342863 44 H 7.260023 8.336291 3.674930 4.696777 7.128559 45 H 7.993379 6.720343 7.462431 9.316092 11.186730 46 H 5.525625 4.944584 4.318928 5.993793 9.470383 47 H 9.725521 8.521637 8.810711 10.751662 13.286370 48 H 7.841969 7.221283 6.389073 8.062063 11.900628 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478928 7.598374 0.000000 44 H 5.837695 4.163681 9.288346 0.000000 45 H 11.662569 9.220975 2.269547 10.095521 0.000000 46 H 8.469991 7.912917 4.787384 7.344822 4.295206 47 H 13.207960 11.094206 4.716705 11.239967 2.456075 48 H 10.513079 10.057267 6.343991 8.869019 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383290600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 4.48D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1623 970. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 -0.000001184 -0.000000664 2 9 0.000000042 -0.000000832 -0.000000276 3 9 -0.000000041 0.000000156 -0.000000180 4 8 -0.000000128 0.000000406 0.000000168 5 7 -0.000000059 -0.000000385 0.000001100 6 7 0.000000147 -0.000000210 -0.000000486 7 7 -0.000000315 -0.000000228 0.000000860 8 7 -0.000000399 -0.000000733 0.000001332 9 7 -0.000000057 0.000001047 0.000000138 10 6 -0.000000090 -0.000000034 -0.000000003 11 6 0.000000022 -0.000000145 -0.000000542 12 6 -0.000000043 -0.000000382 0.000000369 13 6 -0.000000051 0.000000014 -0.000000087 14 6 0.000000116 0.000000289 -0.000000864 15 6 0.000000018 -0.000000085 -0.000000418 16 6 0.000000103 -0.000000349 -0.000000298 17 6 0.000000081 0.000000459 0.000000206 18 6 0.000000042 -0.000000299 -0.000000343 19 6 0.000000174 -0.000000344 -0.000000095 20 6 0.000000011 0.000000545 -0.000000059 21 6 0.000000021 -0.000000493 0.000001056 22 6 0.000000117 -0.000000574 -0.000000484 23 6 -0.000000052 0.000000101 -0.000000122 24 6 0.000000080 -0.000000020 -0.000000239 25 6 -0.000000020 0.000000442 0.000001839 26 6 0.000000067 -0.000000208 -0.000000324 27 6 -0.000000041 0.000000493 -0.000000137 28 6 0.000000028 0.000000060 -0.000000220 29 6 -0.000000018 0.000000771 -0.000000023 30 6 0.000000024 0.000000554 -0.000000065 31 6 -0.000000172 0.000000797 0.000000099 32 1 0.000000171 -0.000000464 -0.000000683 33 1 -0.000000012 -0.000000425 0.000000418 34 1 0.000000060 -0.000000777 0.000000203 35 1 0.000000050 0.000000613 -0.000000733 36 1 0.000000104 0.000000420 -0.000000892 37 1 0.000000154 0.000000192 -0.000001240 38 1 -0.000000118 0.000000442 0.000000506 39 1 -0.000000078 0.000000801 0.000000112 40 1 0.000000070 -0.000000666 -0.000000330 41 1 -0.000000102 0.000000883 0.000000030 42 1 -0.000000011 -0.000001013 0.000000925 43 1 0.000000127 -0.000001013 -0.000000581 44 1 -0.000000251 0.000000259 0.000001758 45 1 0.000000096 -0.000000561 -0.000000485 46 1 -0.000000056 0.000000648 -0.000000086 47 1 0.000000022 -0.000000100 -0.000000275 48 1 -0.000000107 0.000001131 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001839 RMS 0.000000501 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 0.000000050 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= 2.05D-11 DEPred=-8.57D-12 R=-2.39D+00 Trust test=-2.39D+00 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-5.48115132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 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 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.061132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741264 -1.735719 2.573459 2 9 0 -3.567715 -1.080802 1.756220 3 9 0 -7.015165 -1.102652 -1.407335 4 8 0 -0.869542 0.254840 -1.276628 5 7 0 -2.101414 2.039941 0.701061 6 7 0 1.542117 -1.029969 0.243575 7 7 0 -1.792110 2.733226 -0.416284 8 7 0 -3.458191 3.759790 0.705547 9 7 0 8.625538 0.996966 -1.659496 10 6 0 -1.554068 -0.222827 -0.148141 11 6 0 -0.890934 -1.577608 0.259573 12 6 0 -1.412764 0.801641 1.002533 13 6 0 -3.035296 -0.462271 -0.472183 14 6 0 -0.803685 -2.531192 -0.935100 15 6 0 0.471257 -1.400489 0.875062 16 6 0 -3.968251 -0.876543 0.479095 17 6 0 -3.517114 -0.278009 -1.770391 18 6 0 2.642941 -0.980769 1.068927 19 6 0 -5.306171 -1.098200 0.197457 20 6 0 -4.851311 -0.488157 -2.104649 21 6 0 -3.097136 2.664156 1.352008 22 6 0 2.394493 -1.330956 2.373637 23 6 0 -5.726274 -0.895027 -1.109087 24 6 0 3.935804 -0.567074 0.504064 25 6 0 -2.635853 3.752551 -0.368679 26 6 0 5.120703 -0.612686 1.253616 27 6 0 3.993200 -0.111796 -0.821311 28 6 0 6.326431 -0.211305 0.702665 29 6 0 5.194625 0.291261 -1.382642 30 6 0 6.371502 0.245299 -0.622807 31 6 0 7.614127 0.659706 -1.195125 32 1 0 -1.539168 -2.019392 1.023183 33 1 0 -0.350884 1.020550 1.141932 34 1 0 -1.825744 0.413257 1.933568 35 1 0 -0.142109 -2.116922 -1.697053 36 1 0 -1.792072 -2.691353 -1.373493 37 1 0 -0.407292 -3.498345 -0.614851 38 1 0 -1.043318 1.214376 -1.337374 39 1 0 -2.808359 0.031748 -2.530125 40 1 0 -5.993344 -1.417633 0.971681 41 1 0 -5.213280 -0.341959 -3.116036 42 1 0 -3.514935 2.294112 2.278052 43 1 0 3.077212 -1.367813 3.210358 44 1 0 -2.648515 4.514074 -1.136230 45 1 0 5.108002 -0.972502 2.277385 46 1 0 3.076948 -0.079032 -1.400295 47 1 0 7.237927 -0.251435 1.289567 48 1 0 5.229520 0.643759 -2.408131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434422 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623872 4.273435 6.295121 0.000000 5 N 5.083532 3.605889 6.202110 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126956 4.786331 7 N 5.943737 4.734909 6.555643 2.780957 1.350842 8 N 7.164155 4.954517 6.384331 4.786940 2.190603 9 N 9.356668 12.831978 15.783016 9.531731 11.033021 10 C 3.868397 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391283 3.840161 12 C 3.680467 2.958961 6.389108 2.405963 1.448624 13 C 5.015975 2.373148 4.138111 2.419064 2.917140 14 C 3.915307 4.121492 6.391104 2.807659 5.025572 15 C 1.752095 4.146316 7.832277 3.027809 4.299474 16 C 5.225330 1.353957 3.590743 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249370 9.971246 4.400670 5.636393 19 C 6.528652 2.335011 2.344363 4.866962 4.513537 20 C 7.397161 4.111588 2.355019 4.134265 4.671747 21 C 5.965245 3.795990 6.095389 4.204367 1.343442 22 C 1.713746 5.999308 10.143448 5.147146 5.862903 23 C 7.489790 3.592197 1.339141 4.993807 5.003027 24 C 3.981608 7.624605 11.129421 5.190160 6.579008 25 C 7.083940 5.361424 6.620436 4.022214 2.088780 26 C 4.709848 8.715524 12.433826 6.560318 7.713671 27 C 4.973598 8.046744 11.068393 4.897755 6.640175 28 C 6.084225 9.987999 13.536793 7.477761 8.723341 29 C 6.292201 9.408167 12.289124 6.065203 7.786648 30 C 6.770533 10.305646 13.477214 7.270508 8.761488 31 C 8.196129 11.695016 14.736592 8.493716 9.994615 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292274 3.891148 7.444420 2.589354 2.073134 34 H 3.408385 2.301766 6.355289 3.353323 2.059409 35 H 4.377549 4.973271 6.953530 2.516182 5.183565 36 H 4.786383 3.942320 5.459470 3.088770 5.175385 37 H 3.819863 4.631929 7.073285 3.839014 5.939217 38 H 5.213674 4.605513 6.405971 0.977034 2.440562 39 H 6.462997 4.493011 4.499416 2.319490 3.869519 40 H 6.929778 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868733 3.415426 6.113239 4.877754 2.132966 43 H 2.449010 6.808227 11.101779 6.192166 6.687865 44 H 8.019495 6.365048 7.119602 4.617957 3.129902 45 H 4.442810 8.692031 12.671436 7.061757 7.970903 46 H 4.898034 7.424195 10.143894 3.962518 5.976720 47 H 6.786612 10.847466 14.530949 8.518963 9.634316 48 H 7.114955 9.884699 12.409023 6.215313 8.084491 6 7 8 9 10 6 N 0.000000 7 N 5.070910 0.000000 8 N 6.939617 2.255696 0.000000 9 N 7.609533 10.634264 12.619157 0.000000 10 C 3.223552 2.977720 4.496187 10.363227 0.000000 11 C 2.493974 4.455580 5.939487 10.043630 1.562500 12 C 3.558390 2.426513 3.608685 10.387111 1.547112 13 C 4.667687 3.429263 4.403599 11.811610 1.535048 14 C 3.024191 5.381473 7.022433 10.093706 2.551651 15 C 1.297229 4.886513 6.488280 8.869277 2.556516 16 C 5.517532 4.309029 4.669799 12.910737 2.578574 17 C 5.497029 3.725156 4.736830 12.209908 2.547212 18 C 1.376750 5.972377 7.734904 6.866381 4.435157 19 C 6.848784 5.234991 5.222380 14.210226 3.868332 20 C 6.832543 4.752536 5.280439 13.565737 3.843193 21 C 6.033063 2.198800 1.322379 12.217601 3.600858 22 C 2.313936 6.467525 7.934237 7.778902 4.814400 23 C 7.394418 5.396466 5.486749 14.486446 4.333887 24 C 2.451910 6.674430 8.569335 5.396371 5.539185 25 C 6.379874 1.324081 1.352869 11.665264 4.125836 26 C 3.741735 7.859432 9.644498 4.833329 6.831507 27 C 2.825745 6.459722 8.534852 4.836368 5.589068 28 C 4.875513 8.708215 10.559754 3.510786 7.926302 29 C 4.210824 7.464014 9.553138 3.513664 6.879908 30 C 5.069505 8.536802 10.523261 2.592375 7.953559 31 C 6.464841 9.663507 11.654154 1.162900 9.269889 32 H 3.328823 4.972265 6.097744 10.936929 2.144730 33 H 2.931744 2.727349 4.165240 9.403441 2.158223 34 H 4.035030 3.302301 3.920739 11.067074 2.193609 35 H 2.790004 5.280797 7.162725 9.304265 2.824952 36 H 4.061025 5.508385 6.979656 11.054958 2.766180 37 H 3.260364 6.386676 7.983230 10.143527 3.501705 38 H 3.771068 1.927694 4.060082 9.676663 1.934087 39 H 5.267570 3.577579 4.978971 11.507547 2.704053 40 H 7.580475 6.066832 5.770922 15.048758 4.731674 41 H 7.575997 5.333838 5.874451 13.979525 4.713006 42 H 6.384543 3.228064 2.150396 12.828795 4.008291 43 H 3.357448 7.326756 8.676282 7.751876 5.834318 44 H 7.085314 2.103133 2.148642 11.821511 4.961085 45 H 4.105511 8.282500 9.911857 5.634793 7.129402 46 H 2.441781 5.708309 7.866331 5.657898 4.799466 47 H 5.843155 9.662282 11.438441 3.490120 8.908816 48 H 4.840439 7.591878 9.740685 3.495447 7.202471 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840869 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430591 5.906457 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620227 6.122288 5.429756 22 C 3.914605 4.574178 6.191599 4.755696 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543377 7.039905 5.328387 3.582640 25 C 5.643583 3.476210 4.234973 6.569862 6.144497 26 C 6.169196 6.689511 8.337944 6.600721 4.730886 27 C 5.212647 5.777995 7.045884 5.373689 4.116127 28 C 7.358904 7.810961 9.438494 7.674809 5.977202 29 C 6.574463 7.043233 8.314345 6.644265 5.501768 30 C 7.539533 7.971577 9.434574 7.699983 6.305959 31 C 8.913910 9.291642 10.732739 9.006054 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112286 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745174 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621764 5.719646 3.427543 5.384584 7.025902 42 H 5.094099 2.876376 3.923199 6.399904 5.613216 43 H 4.949479 5.453523 7.193321 5.796520 3.499383 44 H 6.491990 4.459096 5.035332 7.285576 6.982859 45 H 6.358062 6.877007 8.610096 6.906346 4.863033 46 H 4.554665 5.167851 6.194173 4.613979 3.703123 47 H 8.300483 8.719278 10.425321 8.649506 6.876043 48 H 7.036410 7.468433 8.560279 6.974933 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749316 4.310695 6.805446 4.513108 4.996267 22 C 6.654343 7.295804 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386452 24 C 7.910150 7.797608 1.470274 9.262300 9.166515 25 C 4.891065 4.357388 7.234410 5.566049 5.089740 26 C 9.125710 9.157975 2.511752 10.491468 10.523046 27 C 8.103123 7.571869 2.480184 9.406870 8.945053 28 C 10.318575 10.149671 3.780783 11.677296 11.528207 29 C 9.422744 8.738925 3.760231 10.709530 10.101961 30 C 10.458642 9.968727 4.274034 11.783288 11.343956 31 C 11.803158 11.185471 5.703488 13.113490 12.551174 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601887 5.471381 5.750681 34 H 2.892993 4.130120 4.760259 4.172764 5.125797 35 H 4.573130 3.844170 4.086318 5.594149 4.999559 36 H 3.385464 2.992912 5.344236 4.165923 3.840260 37 H 4.555325 4.623509 4.298514 5.515393 5.570461 38 H 4.028241 2.921367 4.919090 5.086809 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673526 4.796426 7.078578 4.364078 5.360502 43 H 7.572298 8.335507 2.219037 8.912429 9.585644 44 H 5.780115 4.911281 7.940750 6.351336 5.550897 45 H 9.253184 9.552980 2.745353 10.620589 10.891497 46 H 7.335049 6.607436 2.664309 8.594661 7.969993 47 H 11.252824 11.181903 4.657736 12.619989 12.558917 48 H 9.759425 8.818161 4.628111 10.992010 10.148718 21 22 23 24 25 21 C 0.000000 22 C 6.867505 0.000000 23 C 5.063313 8.846822 0.000000 24 C 7.786019 2.540563 9.801304 0.000000 25 C 2.087618 7.659420 5.630177 7.912491 0.000000 26 C 8.847613 3.033576 11.104909 1.402817 9.047170 27 C 7.918465 3.774906 9.755227 1.402567 7.686508 28 C 9.873881 4.416549 12.207277 2.425100 9.858116 29 C 9.047775 4.958020 10.988546 2.425083 8.621196 30 C 9.970249 5.223012 12.161127 2.803999 9.669428 31 C 11.190928 6.628981 13.430968 4.233473 10.738286 32 H 4.946818 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818870 6.134439 4.615530 3.868703 34 H 2.649753 4.587629 5.116980 6.016641 4.136121 35 H 6.394347 4.860310 5.746446 4.886340 6.514143 36 H 6.149229 5.780916 4.332972 6.391114 6.576132 37 H 7.005727 4.634505 5.942484 5.357873 7.589637 38 H 3.681413 5.662937 5.141184 5.599652 3.149106 39 H 4.699353 7.278290 3.375277 7.419476 4.306505 40 H 5.019330 8.504634 2.161953 9.976477 6.308734 41 H 5.786036 9.433601 2.144037 9.841825 5.563822 42 H 1.081225 6.933368 5.151052 8.175997 3.147224 43 H 7.604789 1.080540 9.817460 2.949981 8.465622 44 H 3.132855 8.480298 6.223480 8.477139 1.081300 45 H 9.022521 2.738775 11.351464 2.164044 9.449607 46 H 7.295174 4.034305 8.845754 2.145321 6.955670 47 H 10.738626 5.079314 13.199934 3.408909 10.783006 48 H 9.357021 5.899338 11.139336 3.408915 8.699887 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810712 6.135811 8.077100 7.514723 8.391472 33 H 5.711234 4.899755 6.804186 6.136611 6.993267 34 H 7.054645 6.459501 8.268201 7.765160 8.588254 35 H 6.218228 4.678487 7.157655 5.863355 7.011506 36 H 7.681733 6.358333 8.739059 7.596710 8.708122 37 H 6.509756 5.556589 7.608121 6.806768 7.743835 38 H 6.931561 5.233695 7.778658 6.306038 7.511942 39 H 8.809200 7.014403 9.693007 8.088993 9.378342 40 H 11.146725 10.229912 12.381617 11.560009 12.577645 41 H 11.223117 9.490944 12.155841 10.570246 11.864579 42 H 9.169144 8.471514 10.276743 9.657563 10.504963 43 H 2.928295 4.320992 4.264206 5.322744 5.305434 44 H 9.610191 8.100014 10.308268 8.911100 9.992334 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873442 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308636 3.266093 0.000000 34 H 9.947896 2.613180 1.780647 0.000000 35 H 8.253532 3.059570 4.236408 4.734749 0.000000 36 H 9.986891 2.501908 4.709841 4.536120 1.776806 37 H 9.053688 2.480242 4.848699 4.879250 1.774771 38 H 8.676361 4.034271 2.581470 3.457317 3.469740 39 H 10.526384 4.294650 4.527794 4.586462 3.524157 40 H 13.934621 4.494936 6.149071 4.652556 6.469011 41 H 13.009058 5.783253 6.605272 6.127336 5.557048 42 H 11.772437 4.907613 3.594990 2.551402 6.828956 43 H 6.640987 5.149685 4.662028 5.370418 5.916746 44 H 10.962730 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844988 5.921228 7.079221 6.683526 46 H 4.601503 5.562981 4.407043 5.949233 3.821438 47 H 2.673087 8.957345 7.696089 9.110801 8.177094 48 H 2.675442 8.042476 6.624638 8.287354 6.081232 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128244 4.679204 2.436521 0.000000 40 H 4.977237 6.168503 6.063164 4.950504 0.000000 41 H 4.501196 6.270265 4.793162 2.503316 4.298257 42 H 6.415364 7.181845 4.510657 5.360607 4.650394 43 H 6.817139 5.595817 6.657952 8.339776 9.342867 44 H 7.260025 8.336293 3.674932 4.696780 7.128556 45 H 7.993396 6.720371 7.462416 9.316085 11.186728 46 H 5.525603 4.944548 4.318964 5.993799 9.470392 47 H 9.725532 8.521655 8.810700 10.751655 13.286369 48 H 7.841951 7.221255 6.389101 8.062067 11.900636 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478927 7.598375 0.000000 44 H 5.837697 4.163680 9.288346 0.000000 45 H 11.662565 9.220944 2.269541 10.095486 0.000000 46 H 8.469992 7.912962 4.787387 7.344881 4.295206 47 H 13.207955 11.094186 4.716703 11.239942 2.456075 48 H 10.513079 10.057310 6.343995 8.869076 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627393 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379472395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3160. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3042 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3160. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3160 599. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 -0.000000630 -0.000000597 2 9 0.000000163 -0.000000831 -0.000000217 3 9 0.000000047 0.000000167 -0.000000157 4 8 0.000000012 0.000000446 0.000000122 5 7 -0.000000210 -0.000000323 0.000000636 6 7 -0.000000046 0.000000155 -0.000000294 7 7 0.000000056 0.000000331 0.000001281 8 7 0.000000025 -0.000000160 0.000001754 9 7 -0.000000154 0.000001027 0.000000175 10 6 0.000000082 -0.000000028 0.000000023 11 6 0.000000139 -0.000000156 -0.000000497 12 6 0.000000009 -0.000000487 0.000000357 13 6 0.000000049 0.000000022 -0.000000041 14 6 0.000000089 0.000000311 -0.000000895 15 6 0.000000188 -0.000000513 -0.000000566 16 6 0.000000006 -0.000000404 -0.000000092 17 6 -0.000000132 0.000000484 -0.000000091 18 6 0.000000070 -0.000000213 -0.000000489 19 6 -0.000000056 -0.000000346 -0.000000310 20 6 -0.000000100 0.000000509 0.000000043 21 6 -0.000000168 -0.000000847 0.000001163 22 6 0.000000162 -0.000000961 -0.000000528 23 6 0.000000082 0.000000138 -0.000000151 24 6 0.000000019 0.000000040 -0.000000327 25 6 -0.000000365 -0.000000455 0.000001143 26 6 0.000000035 -0.000000224 -0.000000328 27 6 -0.000000045 0.000000496 -0.000000094 28 6 0.000000016 0.000000022 -0.000000145 29 6 -0.000000156 0.000000763 -0.000000025 30 6 -0.000000104 0.000000539 -0.000000054 31 6 0.000000139 0.000000878 -0.000000028 32 1 0.000000086 -0.000000456 -0.000000642 33 1 -0.000000033 -0.000000458 0.000000431 34 1 0.000000003 -0.000000843 0.000000278 35 1 0.000000044 0.000000609 -0.000000733 36 1 0.000000082 0.000000407 -0.000000913 37 1 0.000000146 0.000000219 -0.000001242 38 1 -0.000000075 0.000000434 0.000000518 39 1 -0.000000087 0.000000769 0.000000146 40 1 0.000000114 -0.000000662 -0.000000302 41 1 -0.000000055 0.000000880 0.000000090 42 1 -0.000000105 -0.000001018 0.000001030 43 1 0.000000191 -0.000001049 -0.000000533 44 1 -0.000000274 0.000000311 0.000001777 45 1 0.000000123 -0.000000626 -0.000000469 46 1 -0.000000025 0.000000694 -0.000000069 47 1 0.000000093 -0.000000140 -0.000000255 48 1 -0.000000102 0.000001177 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000057 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= -1.55D-11 DEPred=-1.06D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-7.30633104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 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2.25229 0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 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D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12797 0.00000 0.00000 0.00001 0.00001 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D111 3.13071 -0.00000 0.00000 -0.00001 -0.00001 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.046803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741262 -1.735709 2.573466 2 9 0 -3.567712 -1.080796 1.756225 3 9 0 -7.015167 -1.102657 -1.407325 4 8 0 -0.869541 0.254829 -1.276634 5 7 0 -2.101411 2.039943 0.701046 6 7 0 1.542115 -1.029967 0.243580 7 7 0 -1.792104 2.733220 -0.416304 8 7 0 -3.458179 3.759797 0.705524 9 7 0 8.625533 0.996983 -1.659489 10 6 0 -1.554068 -0.222831 -0.148143 11 6 0 -0.890935 -1.577610 0.259579 12 6 0 -1.412763 0.801644 1.002525 13 6 0 -3.035296 -0.462276 -0.472182 14 6 0 -0.803686 -2.531200 -0.935088 15 6 0 0.471255 -1.400488 0.875067 16 6 0 -3.968249 -0.876542 0.479099 17 6 0 -3.517116 -0.278019 -1.770391 18 6 0 2.642940 -0.980768 1.068930 19 6 0 -5.306171 -1.098199 0.197465 20 6 0 -4.851314 -0.488168 -2.104645 21 6 0 -3.097128 2.664166 1.351990 22 6 0 2.394492 -1.330953 2.373642 23 6 0 -5.726276 -0.895032 -1.109079 24 6 0 3.935802 -0.567073 0.504067 25 6 0 -2.635846 3.752546 -0.368707 26 6 0 5.120711 -0.612743 1.253599 27 6 0 3.993187 -0.111735 -0.821289 28 6 0 6.326438 -0.211357 0.702649 29 6 0 5.194611 0.291326 -1.382617 30 6 0 6.371498 0.245309 -0.622801 31 6 0 7.614123 0.659719 -1.195118 32 1 0 -1.539169 -2.019389 1.023191 33 1 0 -0.350882 1.020551 1.141924 34 1 0 -1.825745 0.413265 1.933561 35 1 0 -0.142109 -2.116935 -1.697044 36 1 0 -1.792073 -2.691363 -1.373481 37 1 0 -0.407294 -3.498352 -0.614834 38 1 0 -1.043314 1.214364 -1.337384 39 1 0 -2.808362 0.031733 -2.530128 40 1 0 -5.993342 -1.417628 0.971692 41 1 0 -5.213284 -0.341974 -3.116032 42 1 0 -3.514927 2.294130 2.278038 43 1 0 3.077213 -1.367805 3.210363 44 1 0 -2.648507 4.514064 -1.136262 45 1 0 5.108018 -0.972612 2.277349 46 1 0 3.076927 -0.078929 -1.400258 47 1 0 7.237943 -0.251533 1.289535 48 1 0 5.229497 0.643871 -2.408091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623872 4.273435 6.295123 0.000000 5 N 5.083532 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329260 8.715380 3.126953 4.786325 7 N 5.943736 4.734911 6.555644 2.780956 1.350842 8 N 7.164154 4.954524 6.384337 4.786940 2.190602 9 N 9.356668 12.831971 15.783016 9.531726 11.033005 10 C 3.868397 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364775 2.391283 3.840160 12 C 3.680467 2.958960 6.389106 2.405964 1.448624 13 C 5.015974 2.373148 4.138110 2.419065 2.917140 14 C 3.915307 4.121489 6.391106 2.807658 5.025572 15 C 1.752094 4.146311 7.832276 3.027808 4.299472 16 C 5.225327 1.353957 3.590743 3.736923 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249366 9.971245 4.400669 5.636390 19 C 6.528648 2.335011 2.344363 4.866964 4.513537 20 C 7.397161 4.111588 2.355019 4.134267 4.671746 21 C 5.965244 3.795997 6.095392 4.204368 1.343442 22 C 1.713746 5.999305 10.143447 5.147147 5.862906 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624600 11.129420 5.190158 6.579002 25 C 7.083938 5.361427 6.620437 4.022212 2.088780 26 C 4.709848 8.715526 12.433828 6.560326 7.713696 27 C 4.973597 8.046729 11.068389 4.897738 6.640132 28 C 6.084225 9.988000 13.536796 7.477768 8.723359 29 C 6.292200 9.408153 12.289121 6.065188 7.786607 30 C 6.770532 10.305640 13.477214 7.270504 8.761476 31 C 8.196128 11.695009 14.736592 8.493711 9.994601 32 H 2.772038 2.352292 6.060888 3.302977 4.110726 33 H 3.292272 3.891145 7.444419 2.589355 2.073134 34 H 3.408386 2.301763 6.355285 3.353323 2.059409 35 H 4.377549 4.973269 6.953533 2.516181 5.183564 36 H 4.786382 3.942319 5.459473 3.088769 5.175385 37 H 3.819863 4.631926 7.073287 3.839013 5.939216 38 H 5.213673 4.605514 6.405975 0.977035 2.440562 39 H 6.462998 4.493011 4.499415 2.319493 3.869518 40 H 6.929773 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754752 5.470591 42 H 5.868733 3.415435 6.113243 4.877756 2.132966 43 H 2.449011 6.808224 11.101778 6.192167 6.687866 44 H 8.019493 6.365051 7.119604 4.617955 3.129902 45 H 4.442810 8.692040 12.671439 7.061772 7.970953 46 H 4.898033 7.424173 10.143887 3.962485 5.976645 47 H 6.786613 10.847472 14.530954 8.518974 9.634350 48 H 7.114953 9.884680 12.409017 6.215289 8.084427 6 7 8 9 10 6 N 0.000000 7 N 5.070902 0.000000 8 N 6.939609 2.255696 0.000000 9 N 7.609534 10.634246 12.619133 0.000000 10 C 3.223548 2.977719 4.496189 10.363222 0.000000 11 C 2.493973 4.455578 5.939488 10.043631 1.562500 12 C 3.558384 2.426513 3.608685 10.387101 1.547111 13 C 4.667684 3.429263 4.403604 11.811607 1.535048 14 C 3.024193 5.381471 7.022434 10.093711 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517529 4.309030 4.669806 12.910732 2.578574 17 C 5.497029 3.725155 4.736833 12.209908 2.547213 18 C 1.376749 5.972373 7.734899 6.866381 4.435156 19 C 6.848781 5.234993 5.222387 14.210223 3.868332 20 C 6.832543 4.752536 5.280443 13.565738 3.843193 21 C 6.033056 2.198800 1.322379 12.217581 3.600859 22 C 2.313937 6.467526 7.934237 7.778901 4.814401 23 C 7.394417 5.396467 5.486755 14.486445 4.333887 24 C 2.451910 6.674423 8.569325 5.396371 5.539183 25 C 6.379866 1.324081 1.352869 11.665243 4.125835 26 C 3.741733 7.859456 9.644524 4.833329 6.831514 27 C 2.825748 6.459674 8.534798 4.836369 5.589052 28 C 4.875512 8.708233 10.559773 3.510786 7.926308 29 C 4.210826 7.463966 9.553083 3.513664 6.879894 30 C 5.069505 8.536788 10.523242 2.592375 7.953556 31 C 6.464841 9.663491 11.654132 1.162900 9.269885 32 H 3.328823 4.972265 6.097746 10.936930 2.144730 33 H 2.931737 2.727349 4.165238 9.403430 2.158223 34 H 4.035026 3.302301 3.920739 11.067066 2.193609 35 H 2.790006 5.280794 7.162725 9.304271 2.824952 36 H 4.061026 5.508384 6.979659 11.054963 2.766180 37 H 3.260367 6.386675 7.983231 10.143535 3.501704 38 H 3.771063 1.927692 4.060082 9.676653 1.934087 39 H 5.267572 3.577578 4.978973 11.507549 2.704054 40 H 7.580471 6.066834 5.770930 15.048753 4.731673 41 H 7.575998 5.333838 5.874454 13.979527 4.713006 42 H 6.384538 3.228064 2.150396 12.828776 4.008294 43 H 3.357448 7.326757 8.676281 7.751873 5.834320 44 H 7.085306 2.103133 2.148642 11.821489 4.961084 45 H 4.105505 8.282551 9.911915 5.634794 7.129416 46 H 2.441787 5.708224 7.866241 5.657898 4.799439 47 H 5.843153 9.662318 11.438481 3.490121 8.908827 48 H 4.840442 7.591804 9.740601 3.495447 7.202450 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674172 4.430589 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620230 6.122290 5.429754 22 C 3.914605 4.574180 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543373 7.039904 5.328387 3.582639 25 C 5.643582 3.476210 4.234973 6.569860 6.144495 26 C 6.169192 6.689530 8.337950 6.600706 4.730884 27 C 5.212650 5.777963 7.045873 5.373710 4.116128 28 C 7.358902 7.810975 9.438498 7.674798 5.977200 29 C 6.574466 7.043204 8.314335 6.644284 5.501769 30 C 7.539533 7.971569 9.434571 7.699987 6.305959 31 C 8.913910 9.291633 10.732736 9.006059 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163327 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745172 39 H 3.748196 3.875577 2.128540 3.623741 4.939888 40 H 5.154343 5.089973 3.427464 5.639892 6.465343 41 H 5.621765 5.719645 3.427543 5.384587 7.025903 42 H 5.094102 2.876377 3.923204 6.399907 5.613215 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285573 6.982857 45 H 6.358055 6.877045 8.610106 6.906317 4.863028 46 H 4.554672 5.167794 6.194154 4.614020 3.703126 47 H 8.300479 8.719304 10.425329 8.649488 6.876041 48 H 7.036415 7.468388 8.560263 6.974964 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749321 4.310697 6.805442 4.513113 4.996269 22 C 6.654342 7.295806 1.373546 8.005631 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910147 7.797608 1.470274 9.262298 9.166515 25 C 4.891067 4.357387 7.234406 5.566051 5.089739 26 C 9.125713 9.157981 2.511751 10.491471 10.523051 27 C 8.103111 7.571863 2.480184 9.406861 8.945049 28 C 10.318577 10.149676 3.780782 11.677298 11.528212 29 C 9.422734 8.738919 3.760231 10.709522 10.101957 30 C 10.458638 9.968727 4.274034 11.783285 11.343957 31 C 11.803154 11.185471 5.703488 13.113487 12.551175 32 H 2.739081 3.840409 4.309392 3.964936 4.806069 33 H 4.138073 4.493651 3.601885 5.471379 5.750681 34 H 2.892989 4.130118 4.760258 4.172759 5.125793 35 H 4.573130 3.844173 4.086317 5.594150 4.999563 36 H 3.385465 2.992915 5.344235 4.165924 3.840263 37 H 4.555324 4.623511 4.298514 5.515393 5.570463 38 H 4.028243 2.921370 4.919087 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673533 4.796429 7.078575 4.364084 5.360505 43 H 7.572296 8.335509 2.219036 8.912427 9.585645 44 H 5.780117 4.911280 7.940746 6.351339 5.550896 45 H 9.253192 9.552989 2.745352 10.620595 10.891504 46 H 7.335031 6.607423 2.664310 8.594647 7.969984 47 H 11.252830 11.181911 4.657736 12.619994 12.558924 48 H 9.759409 8.818151 4.628111 10.991999 10.148712 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063316 8.846821 0.000000 24 C 7.786012 2.540563 9.801303 0.000000 25 C 2.087619 7.659422 5.630177 7.912483 0.000000 26 C 8.847638 3.033577 11.104912 1.402816 9.047198 27 C 7.918418 3.774904 9.755221 1.402566 7.686455 28 C 9.873899 4.416549 12.207280 2.425100 9.858137 29 C 9.047728 4.958017 10.988541 2.425083 8.621143 30 C 9.970233 5.223011 12.161126 2.803999 9.669412 31 C 11.190910 6.628979 13.430968 4.233473 10.738267 32 H 4.946820 4.215609 4.831420 5.688060 6.037824 33 H 3.207408 3.818871 6.134438 4.615525 3.868703 34 H 2.649753 4.587632 5.116976 6.016638 4.136121 35 H 6.394347 4.860308 5.746448 4.886340 6.514140 36 H 6.149232 5.780915 4.332974 6.391115 6.576131 37 H 7.005729 4.634502 5.942485 5.357875 7.589635 38 H 3.681414 5.662938 5.141187 5.599648 3.149105 39 H 4.699354 7.278294 3.375277 7.419478 4.306502 40 H 5.019335 8.504631 2.161953 9.976473 6.308737 41 H 5.786037 9.433603 2.144037 9.841827 5.563820 42 H 1.081225 6.933369 5.151056 8.175990 3.147224 43 H 7.604789 1.080540 9.817459 2.949980 8.465623 44 H 3.132856 8.480300 6.223482 8.477131 1.081300 45 H 9.022575 2.738778 11.351469 2.164044 9.449665 46 H 7.295094 4.034303 8.845744 2.145321 6.955579 47 H 10.738663 5.079316 13.199940 3.408909 10.783048 48 H 9.356949 5.899335 11.139328 3.408914 8.699803 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810708 6.135814 8.077098 7.514726 8.391472 33 H 5.711256 4.899716 6.804202 6.136577 6.993258 34 H 7.054665 6.459474 8.268215 7.765134 8.588247 35 H 6.218212 4.678510 7.157644 5.863375 7.011510 36 H 7.681719 6.358352 8.739049 7.596728 8.708126 37 H 6.509733 5.556621 7.608104 6.806797 7.743841 38 H 6.931574 5.233664 7.778667 6.306009 7.511933 39 H 8.809207 7.014399 9.693014 8.088989 9.378344 40 H 11.146726 10.229903 12.381618 11.560000 12.577641 41 H 11.223121 9.490942 12.155846 10.570245 11.864581 42 H 9.169168 8.471470 10.276760 9.657519 10.504949 43 H 2.928298 4.320987 4.264207 5.322739 5.305431 44 H 9.610220 8.099959 10.308290 8.911044 9.992317 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308626 3.266092 0.000000 34 H 9.947888 2.613179 1.780647 0.000000 35 H 8.253537 3.059570 4.236407 4.734748 0.000000 36 H 9.986896 2.501909 4.709841 4.536119 1.776806 37 H 9.053696 2.480242 4.848697 4.879249 1.774771 38 H 8.676352 4.034271 2.581471 3.457316 3.469738 39 H 10.526386 4.294650 4.527796 4.586461 3.524160 40 H 13.934617 4.494933 6.149069 4.652551 6.469012 41 H 13.009061 5.783252 6.605272 6.127332 5.557053 42 H 11.772420 4.907617 3.594988 2.551402 6.828958 43 H 6.640984 5.149686 4.662029 5.370421 5.916745 44 H 10.962709 6.969926 4.761706 5.188189 7.111024 45 H 4.582914 6.844981 5.921274 7.079260 6.683496 46 H 4.601503 5.562988 4.406974 5.949185 3.821485 47 H 2.673088 8.957341 7.696119 9.110827 8.177075 48 H 2.675442 8.042481 6.624586 8.287314 6.081266 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128246 4.679207 2.436524 0.000000 40 H 4.977238 6.168502 6.063167 4.950504 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415369 7.181848 4.510658 5.360609 4.650401 43 H 6.817138 5.595815 6.657953 8.339779 9.342863 44 H 7.260023 8.336291 3.674930 4.696777 7.128560 45 H 7.993368 6.720324 7.462443 9.316095 11.186733 46 H 5.525640 4.944607 4.318906 5.993787 9.470377 47 H 9.725514 8.521626 8.810719 10.751665 13.286373 48 H 7.841981 7.221302 6.389057 8.062059 11.900624 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478928 7.598375 0.000000 44 H 5.837695 4.163681 9.288347 0.000000 45 H 11.662571 9.220998 2.269551 10.095545 0.000000 46 H 8.469987 7.912889 4.787381 7.344786 4.295206 47 H 13.207962 11.094222 4.716706 11.239986 2.456076 48 H 10.513076 10.057242 6.343989 8.868985 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383690039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3042 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3388 2966. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000282 -0.000001222 -0.000000658 2 9 0.000000042 -0.000000835 -0.000000284 3 9 0.000000021 0.000000164 -0.000000164 4 8 -0.000000117 0.000000404 0.000000176 5 7 0.000000104 -0.000000472 0.000001059 6 7 0.000000168 -0.000000195 -0.000000485 7 7 -0.000000392 -0.000000175 0.000000910 8 7 -0.000000402 -0.000000660 0.000001281 9 7 -0.000000042 0.000001053 0.000000132 10 6 -0.000000055 -0.000000015 -0.000000023 11 6 0.000000032 -0.000000138 -0.000000533 12 6 -0.000000057 -0.000000398 0.000000394 13 6 0.000000014 0.000000030 -0.000000050 14 6 0.000000127 0.000000285 -0.000000855 15 6 -0.000000020 -0.000000084 -0.000000421 16 6 0.000000043 -0.000000369 -0.000000226 17 6 0.000000012 0.000000457 0.000000113 18 6 0.000000085 -0.000000330 -0.000000343 19 6 0.000000172 -0.000000341 -0.000000120 20 6 0.000000004 0.000000537 -0.000000030 21 6 -0.000000041 -0.000000462 0.000001038 22 6 0.000000111 -0.000000533 -0.000000511 23 6 -0.000000093 0.000000100 -0.000000151 24 6 0.000000061 -0.000000026 -0.000000235 25 6 -0.000000027 0.000000433 0.000001835 26 6 0.000000049 -0.000000206 -0.000000345 27 6 -0.000000011 0.000000494 -0.000000119 28 6 0.000000048 0.000000066 -0.000000241 29 6 -0.000000008 0.000000770 -0.000000013 30 6 -0.000000005 0.000000545 -0.000000055 31 6 -0.000000210 0.000000784 0.000000118 32 1 0.000000156 -0.000000458 -0.000000684 33 1 -0.000000008 -0.000000434 0.000000410 34 1 0.000000061 -0.000000779 0.000000208 35 1 0.000000058 0.000000618 -0.000000743 36 1 0.000000093 0.000000418 -0.000000895 37 1 0.000000156 0.000000188 -0.000001237 38 1 -0.000000145 0.000000426 0.000000517 39 1 -0.000000062 0.000000808 0.000000110 40 1 0.000000074 -0.000000663 -0.000000332 41 1 -0.000000096 0.000000883 0.000000039 42 1 -0.000000007 -0.000001032 0.000000952 43 1 0.000000120 -0.000001012 -0.000000578 44 1 -0.000000253 0.000000248 0.000001778 45 1 0.000000102 -0.000000552 -0.000000480 46 1 -0.000000057 0.000000647 -0.000000091 47 1 0.000000016 -0.000000096 -0.000000283 48 1 -0.000000100 0.000001131 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001835 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000053 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= 8.19D-12 DEPred=-2.05D-11 R=-4.00D-01 Trust test=-4.00D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-6.20842455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 -0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.299155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735719 2.573460 2 9 0 -3.567715 -1.080799 1.756222 3 9 0 -7.015166 -1.102653 -1.407333 4 8 0 -0.869542 0.254836 -1.276630 5 7 0 -2.101413 2.039942 0.701057 6 7 0 1.542117 -1.029970 0.243576 7 7 0 -1.792108 2.733225 -0.416290 8 7 0 -3.458187 3.759792 0.705540 9 7 0 8.625536 0.996973 -1.659494 10 6 0 -1.554068 -0.222828 -0.148141 11 6 0 -0.890935 -1.577608 0.259575 12 6 0 -1.412763 0.801642 1.002531 13 6 0 -3.035296 -0.462273 -0.472182 14 6 0 -0.803686 -2.531195 -0.935095 15 6 0 0.471256 -1.400490 0.875063 16 6 0 -3.968251 -0.876542 0.479096 17 6 0 -3.517114 -0.278013 -1.770391 18 6 0 2.642941 -0.980769 1.068928 19 6 0 -5.306172 -1.098199 0.197459 20 6 0 -4.851311 -0.488161 -2.104648 21 6 0 -3.097133 2.664159 1.352002 22 6 0 2.394493 -1.330956 2.373638 23 6 0 -5.726275 -0.895028 -1.109085 24 6 0 3.935803 -0.567074 0.504065 25 6 0 -2.635850 3.752550 -0.368687 26 6 0 5.120705 -0.612703 1.253610 27 6 0 3.993196 -0.111778 -0.821305 28 6 0 6.326433 -0.211320 0.702660 29 6 0 5.194620 0.291281 -1.382634 30 6 0 6.371500 0.245303 -0.622805 31 6 0 7.614125 0.659712 -1.195123 32 1 0 -1.539169 -2.019391 1.023186 33 1 0 -0.350882 1.020550 1.141929 34 1 0 -1.825743 0.413260 1.933566 35 1 0 -0.142109 -2.116928 -1.697050 36 1 0 -1.792073 -2.691356 -1.373489 37 1 0 -0.407294 -3.498348 -0.614845 38 1 0 -1.043317 1.214372 -1.337377 39 1 0 -2.808359 0.031742 -2.530126 40 1 0 -5.993345 -1.417630 0.971684 41 1 0 -5.213280 -0.341964 -3.116036 42 1 0 -3.514933 2.294117 2.278047 43 1 0 3.077213 -1.367811 3.210359 44 1 0 -2.648511 4.514071 -1.136239 45 1 0 5.108007 -0.972535 2.277374 46 1 0 3.076941 -0.079002 -1.400283 47 1 0 7.237932 -0.251463 1.289557 48 1 0 5.229512 0.643793 -2.408119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623873 4.273436 6.295121 0.000000 5 N 5.083535 3.605889 6.202111 2.935192 0.000000 6 N 2.562773 5.329265 8.715381 3.126956 4.786330 7 N 5.943739 4.734909 6.555643 2.780957 1.350842 8 N 7.164158 4.954517 6.384332 4.786940 2.190603 9 N 9.356668 12.831977 15.783015 9.531729 11.033014 10 C 3.868398 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680470 2.958961 6.389108 2.405963 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915306 4.121492 6.391104 2.807660 5.025572 15 C 1.752095 4.146316 7.832277 3.027809 4.299474 16 C 5.225331 1.353957 3.590743 3.736922 3.469903 17 C 6.255217 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249370 9.971246 4.400670 5.636392 19 C 6.528652 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965248 3.795991 6.095390 4.204367 1.343442 22 C 1.713746 5.999309 10.143448 5.147147 5.862905 23 C 7.489791 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624605 11.129421 5.190159 6.579005 25 C 7.083942 5.361425 6.620437 4.022214 2.088780 26 C 4.709848 8.715525 12.433826 6.560320 7.713678 27 C 4.973598 8.046740 11.068392 4.897749 6.640161 28 C 6.084224 9.988000 13.536794 7.477763 8.723346 29 C 6.292201 9.408164 12.289122 6.065198 7.786634 30 C 6.770533 10.305645 13.477214 7.270507 8.761483 31 C 8.196128 11.695015 14.736591 8.493714 9.994609 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292276 3.891148 7.444421 2.589354 2.073134 34 H 3.408388 2.301766 6.355289 3.353323 2.059409 35 H 4.377548 4.973271 6.953531 2.516183 5.183565 36 H 4.786382 3.942320 5.459470 3.088769 5.175385 37 H 3.819861 4.631929 7.073285 3.839014 5.939217 38 H 5.213676 4.605513 6.405971 0.977034 2.440562 39 H 6.462998 4.493011 4.499416 2.319490 3.869519 40 H 6.929778 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868736 3.415427 6.113240 4.877754 2.132966 43 H 2.449010 6.808228 11.101779 6.192167 6.687865 44 H 8.019497 6.365048 7.119603 4.617957 3.129902 45 H 4.442809 8.692035 12.671437 7.061761 7.970918 46 H 4.898034 7.424189 10.143891 3.962508 5.976696 47 H 6.786612 10.847469 14.530950 8.518966 9.634325 48 H 7.114955 9.884694 12.409020 6.215305 8.084471 6 7 8 9 10 6 N 0.000000 7 N 5.070908 0.000000 8 N 6.939615 2.255696 0.000000 9 N 7.609534 10.634257 12.619149 0.000000 10 C 3.223551 2.977720 4.496188 10.363225 0.000000 11 C 2.493974 4.455579 5.939487 10.043630 1.562500 12 C 3.558389 2.426513 3.608685 10.387106 1.547112 13 C 4.667686 3.429263 4.403600 11.811609 1.535048 14 C 3.024192 5.381473 7.022433 10.093709 2.551651 15 C 1.297229 4.886513 6.488280 8.869277 2.556516 16 C 5.517532 4.309029 4.669800 12.910735 2.578575 17 C 5.497028 3.725156 4.736831 12.209907 2.547212 18 C 1.376750 5.972376 7.734904 6.866381 4.435157 19 C 6.848783 5.234992 5.222381 14.210225 3.868332 20 C 6.832542 4.752536 5.280440 13.565736 3.843193 21 C 6.033062 2.198800 1.322379 12.217593 3.600858 22 C 2.313937 6.467526 7.934238 7.778901 4.814401 23 C 7.394418 5.396466 5.486750 14.486445 4.333887 24 C 2.451910 6.674428 8.569332 5.396371 5.539184 25 C 6.379872 1.324081 1.352869 11.665256 4.125837 26 C 3.741734 7.859439 9.644506 4.833329 6.831509 27 C 2.825746 6.459707 8.534835 4.836369 5.589063 28 C 4.875513 8.708220 10.559760 3.510786 7.926303 29 C 4.210825 7.463998 9.553120 3.513664 6.879903 30 C 5.069505 8.536796 10.523254 2.592375 7.953558 31 C 6.464841 9.663501 11.654146 1.162900 9.269887 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931743 2.727349 4.165240 9.403436 2.158223 34 H 4.035029 3.302301 3.920739 11.067070 2.193609 35 H 2.790004 5.280797 7.162726 9.304267 2.824952 36 H 4.061025 5.508385 6.979656 11.054961 2.766180 37 H 3.260365 6.386676 7.983230 10.143531 3.501705 38 H 3.771067 1.927693 4.060082 9.676660 1.934087 39 H 5.267570 3.577580 4.978972 11.507546 2.704053 40 H 7.580475 6.066832 5.770922 15.048756 4.731674 41 H 7.575997 5.333839 5.874452 13.979524 4.713006 42 H 6.384542 3.228064 2.150396 12.828788 4.008291 43 H 3.357448 7.326757 8.676283 7.751875 5.834319 44 H 7.085312 2.103133 2.148642 11.821502 4.961085 45 H 4.105509 8.282516 9.911875 5.634794 7.129406 46 H 2.441783 5.708283 7.866303 5.657899 4.799457 47 H 5.843155 9.662292 11.438453 3.490120 8.908819 48 H 4.840440 7.591854 9.740659 3.495448 7.202464 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430591 5.906457 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620228 6.122288 5.429756 22 C 3.914606 4.574179 6.191600 4.755696 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543376 7.039905 5.328387 3.582639 25 C 5.643583 3.476210 4.234973 6.569863 6.144497 26 C 6.169195 6.689516 8.337946 6.600717 4.730886 27 C 5.212648 5.777985 7.045880 5.373696 4.116127 28 C 7.358904 7.810965 9.438495 7.674807 5.977201 29 C 6.574464 7.043223 8.314342 6.644271 5.501768 30 C 7.539533 7.971574 9.434572 7.699985 6.305959 31 C 8.913910 9.291638 10.732737 9.006056 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745174 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621764 5.719647 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923200 6.399904 5.613216 43 H 4.949479 5.453524 7.193322 5.796519 3.499383 44 H 6.491990 4.459096 5.035332 7.285576 6.982859 45 H 6.358060 6.877018 8.610099 6.906338 4.863032 46 H 4.554667 5.167833 6.194167 4.613992 3.703124 47 H 8.300482 8.719285 10.425323 8.649502 6.876043 48 H 7.036412 7.468418 8.560273 6.974943 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749316 4.310696 6.805445 4.513109 4.996268 22 C 6.654344 7.295805 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262300 9.166514 25 C 4.891066 4.357389 7.234410 5.566049 5.089740 26 C 9.125711 9.157976 2.511752 10.491469 10.523047 27 C 8.103119 7.571866 2.480184 9.406867 8.945051 28 C 10.318576 10.149672 3.780782 11.677297 11.528208 29 C 9.422741 8.738922 3.760231 10.709527 10.101958 30 C 10.458641 9.968726 4.274034 11.783287 11.343955 31 C 11.803157 11.185470 5.703488 13.113489 12.551173 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601886 5.471381 5.750681 34 H 2.892993 4.130120 4.760258 4.172763 5.125797 35 H 4.573131 3.844170 4.086318 5.594150 4.999560 36 H 3.385464 2.992912 5.344236 4.165923 3.840260 37 H 4.555325 4.623508 4.298515 5.515393 5.570461 38 H 4.028241 2.921367 4.919090 5.086809 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673527 4.796427 7.078577 4.364079 5.360503 43 H 7.572298 8.335508 2.219037 8.912429 9.585645 44 H 5.780115 4.911282 7.940749 6.351337 5.550898 45 H 9.253187 9.552983 2.745353 10.620591 10.891499 46 H 7.335044 6.607431 2.664309 8.594657 7.969989 47 H 11.252826 11.181905 4.657736 12.619991 12.558919 48 H 9.759420 8.818157 4.628111 10.992006 10.148715 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063314 8.846822 0.000000 24 C 7.786017 2.540563 9.801304 0.000000 25 C 2.087618 7.659421 5.630177 7.912488 0.000000 26 C 8.847620 3.033576 11.104909 1.402816 9.047178 27 C 7.918450 3.774905 9.755225 1.402566 7.686491 28 C 9.873886 4.416549 12.207278 2.425100 9.858121 29 C 9.047760 4.958019 10.988544 2.425083 8.621179 30 C 9.970243 5.223012 12.161126 2.803999 9.669421 31 C 11.190921 6.628980 13.430967 4.233473 10.738279 32 H 4.946818 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818871 6.134439 4.615528 3.868703 34 H 2.649754 4.587630 5.116980 6.016639 4.136122 35 H 6.394347 4.860309 5.746446 4.886340 6.514143 36 H 6.149230 5.780916 4.332972 6.391115 6.576132 37 H 7.005728 4.634504 5.942483 5.357875 7.589637 38 H 3.681413 5.662938 5.141184 5.599651 3.149106 39 H 4.699354 7.278291 3.375277 7.419475 4.306506 40 H 5.019331 8.504634 2.161953 9.976477 6.308734 41 H 5.786037 9.433601 2.144037 9.841825 5.563822 42 H 1.081225 6.933369 5.151053 8.175995 3.147224 43 H 7.604790 1.080540 9.817460 2.949981 8.465622 44 H 3.132855 8.480299 6.223481 8.477136 1.081300 45 H 9.022538 2.738776 11.351466 2.164044 9.449624 46 H 7.295149 4.034304 8.845751 2.145321 6.955642 47 H 10.738637 5.079315 13.199936 3.408909 10.783017 48 H 9.356998 5.899337 11.139332 3.408915 8.699860 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135812 8.077100 7.514724 8.391472 33 H 5.711240 4.899742 6.804190 6.136599 6.993263 34 H 7.054650 6.459492 8.268204 7.765151 8.588250 35 H 6.218224 4.678494 7.157652 5.863361 7.011508 36 H 7.681729 6.358339 8.739057 7.596716 8.708124 37 H 6.509750 5.556600 7.608117 6.806778 7.743839 38 H 6.931565 5.233686 7.778661 6.306029 7.511939 39 H 8.809201 7.014401 9.693008 8.088990 9.378341 40 H 11.146726 10.229910 12.381618 11.560006 12.577644 41 H 11.223117 9.490942 12.155841 10.570244 11.864578 42 H 9.169150 8.471500 10.276747 9.657549 10.504958 43 H 2.928296 4.320991 4.264206 5.322743 5.305433 44 H 9.610199 8.099996 10.308273 8.911082 9.992327 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308632 3.266093 0.000000 34 H 9.947892 2.613180 1.780647 0.000000 35 H 8.253534 3.059570 4.236408 4.734749 0.000000 36 H 9.986893 2.501909 4.709841 4.536120 1.776806 37 H 9.053693 2.480242 4.848699 4.879250 1.774771 38 H 8.676358 4.034271 2.581471 3.457316 3.469740 39 H 10.526383 4.294649 4.527794 4.586462 3.524157 40 H 13.934620 4.494936 6.149072 4.652556 6.469012 41 H 13.009058 5.783252 6.605272 6.127336 5.557049 42 H 11.772431 4.907613 3.594990 2.551402 6.828957 43 H 6.640986 5.149686 4.662029 5.370419 5.916745 44 H 10.962722 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844986 5.921241 7.079232 6.683517 46 H 4.601503 5.562983 4.407021 5.949218 3.821452 47 H 2.673087 8.957344 7.696097 9.110807 8.177089 48 H 2.675442 8.042477 6.624620 8.287340 6.081243 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128244 4.679204 2.436521 0.000000 40 H 4.977238 6.168503 6.063164 4.950504 0.000000 41 H 4.501196 6.270265 4.793162 2.503316 4.298257 42 H 6.415364 7.181845 4.510657 5.360608 4.650395 43 H 6.817139 5.595817 6.657953 8.339777 9.342867 44 H 7.260025 8.336293 3.674932 4.696781 7.128557 45 H 7.993388 6.720358 7.462424 9.316087 11.186731 46 H 5.525615 4.944567 4.318947 5.993794 9.470387 47 H 9.725527 8.521648 8.810706 10.751657 13.286371 48 H 7.841961 7.221271 6.389087 8.062063 11.900632 41 42 43 44 45 41 H 0.000000 42 H 6.239346 0.000000 43 H 10.478927 7.598375 0.000000 44 H 5.837698 4.163680 9.288346 0.000000 45 H 11.662566 9.220960 2.269544 10.095503 0.000000 46 H 8.469989 7.912939 4.787385 7.344852 4.295206 47 H 13.207956 11.094196 4.716704 11.239954 2.456075 48 H 10.513076 10.057288 6.343993 8.869047 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0379953424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3413 692. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 -0.000000618 -0.000000604 2 9 0.000000158 -0.000000827 -0.000000236 3 9 0.000000022 0.000000164 -0.000000167 4 8 0.000000004 0.000000457 0.000000145 5 7 -0.000000191 -0.000000262 0.000000569 6 7 -0.000000112 0.000000156 -0.000000290 7 7 0.000000012 0.000000323 0.000001370 8 7 0.000000016 -0.000000121 0.000001761 9 7 -0.000000121 0.000001041 0.000000159 10 6 0.000000069 -0.000000025 0.000000021 11 6 0.000000150 -0.000000154 -0.000000482 12 6 0.000000014 -0.000000478 0.000000376 13 6 0.000000021 0.000000005 -0.000000040 14 6 0.000000073 0.000000320 -0.000000887 15 6 0.000000196 -0.000000518 -0.000000584 16 6 0.000000051 -0.000000394 -0.000000111 17 6 -0.000000115 0.000000484 -0.000000068 18 6 0.000000091 -0.000000213 -0.000000472 19 6 -0.000000062 -0.000000346 -0.000000316 20 6 -0.000000078 0.000000518 0.000000032 21 6 -0.000000150 -0.000000928 0.000001186 22 6 0.000000135 -0.000000979 -0.000000518 23 6 0.000000091 0.000000134 -0.000000122 24 6 0.000000010 0.000000049 -0.000000363 25 6 -0.000000316 -0.000000497 0.000001078 26 6 0.000000139 -0.000000206 -0.000000329 27 6 0.000000021 0.000000533 -0.000000168 28 6 0.000000049 0.000000105 -0.000000385 29 6 0.000000039 0.000000763 0.000000088 30 6 0.000000003 0.000000570 -0.000000096 31 6 -0.000000247 0.000000746 0.000000151 32 1 0.000000096 -0.000000453 -0.000000653 33 1 -0.000000056 -0.000000461 0.000000430 34 1 0.000000007 -0.000000831 0.000000268 35 1 0.000000046 0.000000606 -0.000000740 36 1 0.000000089 0.000000405 -0.000000913 37 1 0.000000150 0.000000218 -0.000001248 38 1 -0.000000070 0.000000419 0.000000506 39 1 -0.000000097 0.000000767 0.000000151 40 1 0.000000115 -0.000000662 -0.000000296 41 1 -0.000000055 0.000000881 0.000000086 42 1 -0.000000110 -0.000001014 0.000001039 43 1 0.000000203 -0.000001053 -0.000000520 44 1 -0.000000284 0.000000324 0.000001780 45 1 0.000000111 -0.000000632 -0.000000445 46 1 -0.000000033 0.000000687 -0.000000063 47 1 0.000000024 -0.000000148 -0.000000257 48 1 -0.000000134 0.000001148 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000504 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 0.000000061 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= 1.82D-12 DEPred=-1.30D-11 R=-1.40D-01 Trust test=-1.40D-01 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-7.61257037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 -0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.870393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735709 2.573467 2 9 0 -3.567712 -1.080793 1.756226 3 9 0 -7.015167 -1.102658 -1.407324 4 8 0 -0.869541 0.254826 -1.276634 5 7 0 -2.101410 2.039943 0.701043 6 7 0 1.542115 -1.029967 0.243581 7 7 0 -1.792102 2.733219 -0.416308 8 7 0 -3.458177 3.759799 0.705518 9 7 0 8.625531 0.996988 -1.659488 10 6 0 -1.554067 -0.222832 -0.148143 11 6 0 -0.890936 -1.577610 0.259581 12 6 0 -1.412763 0.801644 1.002524 13 6 0 -3.035296 -0.462277 -0.472182 14 6 0 -0.803687 -2.531202 -0.935085 15 6 0 0.471255 -1.400488 0.875069 16 6 0 -3.968249 -0.876542 0.479100 17 6 0 -3.517116 -0.278022 -1.770391 18 6 0 2.642940 -0.980768 1.068931 19 6 0 -5.306171 -1.098199 0.197465 20 6 0 -4.851313 -0.488170 -2.104645 21 6 0 -3.097127 2.664168 1.351986 22 6 0 2.394493 -1.330953 2.373643 23 6 0 -5.726276 -0.895033 -1.109079 24 6 0 3.935801 -0.567073 0.504067 25 6 0 -2.635843 3.752546 -0.368712 26 6 0 5.120713 -0.612755 1.253595 27 6 0 3.993184 -0.111722 -0.821284 28 6 0 6.326440 -0.211369 0.702645 29 6 0 5.194607 0.291341 -1.382612 30 6 0 6.371497 0.245311 -0.622801 31 6 0 7.614121 0.659723 -1.195118 32 1 0 -1.539170 -2.019388 1.023194 33 1 0 -0.350882 1.020551 1.141924 34 1 0 -1.825745 0.413267 1.933561 35 1 0 -0.142110 -2.116939 -1.697041 36 1 0 -1.792074 -2.691366 -1.373478 37 1 0 -0.407295 -3.498354 -0.614830 38 1 0 -1.043313 1.214362 -1.337385 39 1 0 -2.808361 0.031729 -2.530128 40 1 0 -5.993343 -1.417626 0.971693 41 1 0 -5.213284 -0.341978 -3.116032 42 1 0 -3.514927 2.294133 2.278034 43 1 0 3.077213 -1.367804 3.210363 44 1 0 -2.648504 4.514062 -1.136268 45 1 0 5.108022 -0.972636 2.277341 46 1 0 3.076922 -0.078907 -1.400250 47 1 0 7.237946 -0.251554 1.289528 48 1 0 5.229492 0.643896 -2.408083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623872 4.273435 6.295123 0.000000 5 N 5.083533 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329259 8.715380 3.126952 4.786324 7 N 5.943737 4.734911 6.555645 2.780955 1.350842 8 N 7.164156 4.954525 6.384338 4.786940 2.190602 9 N 9.356667 12.831969 15.783014 9.531724 11.033001 10 C 3.868398 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106751 6.364775 2.391283 3.840160 12 C 3.680468 2.958960 6.389106 2.405964 1.448624 13 C 5.015975 2.373148 4.138110 2.419065 2.917140 14 C 3.915306 4.121489 6.391106 2.807658 5.025572 15 C 1.752094 4.146311 7.832276 3.027808 4.299472 16 C 5.225328 1.353957 3.590743 3.736923 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249366 9.971245 4.400669 5.636390 19 C 6.528649 2.335011 2.344363 4.866964 4.513537 20 C 7.397161 4.111588 2.355019 4.134267 4.671746 21 C 5.965247 3.795997 6.095392 4.204368 1.343442 22 C 1.713746 5.999306 10.143448 5.147148 5.862907 23 C 7.489789 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624600 11.129420 5.190157 6.579001 25 C 7.083940 5.361428 6.620438 4.022212 2.088780 26 C 4.709848 8.715528 12.433828 6.560327 7.713701 27 C 4.973597 8.046727 11.068388 4.897734 6.640122 28 C 6.084224 9.988001 13.536796 7.477768 8.723363 29 C 6.292199 9.408151 12.289119 6.065184 7.786597 30 C 6.770532 10.305639 13.477213 7.270503 8.761473 31 C 8.196127 11.695008 14.736590 8.493709 9.994597 32 H 2.772038 2.352293 6.060888 3.302977 4.110726 33 H 3.292274 3.891145 7.444419 2.589355 2.073134 34 H 3.408388 2.301763 6.355284 3.353324 2.059409 35 H 4.377548 4.973269 6.953533 2.516181 5.183564 36 H 4.786382 3.942319 5.459473 3.088769 5.175385 37 H 3.819862 4.631926 7.073287 3.839013 5.939216 38 H 5.213674 4.605514 6.405975 0.977035 2.440561 39 H 6.462999 4.493011 4.499415 2.319492 3.869518 40 H 6.929774 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754752 5.470591 42 H 5.868736 3.415435 6.113243 4.877756 2.132966 43 H 2.449011 6.808225 11.101779 6.192167 6.687867 44 H 8.019495 6.365052 7.119605 4.617955 3.129902 45 H 4.442810 8.692044 12.671440 7.061775 7.970964 46 H 4.898033 7.424169 10.143884 3.962478 5.976628 47 H 6.786612 10.847474 14.530954 8.518976 9.634358 48 H 7.114953 9.884676 12.409015 6.215283 8.084413 6 7 8 9 10 6 N 0.000000 7 N 5.070900 0.000000 8 N 6.939608 2.255696 0.000000 9 N 7.609533 10.634241 12.619127 0.000000 10 C 3.223548 2.977719 4.496189 10.363221 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558384 2.426513 3.608685 10.387098 1.547111 13 C 4.667684 3.429263 4.403604 11.811605 1.535048 14 C 3.024193 5.381471 7.022434 10.093712 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517528 4.309031 4.669806 12.910731 2.578574 17 C 5.497028 3.725156 4.736833 12.209906 2.547213 18 C 1.376749 5.972372 7.734899 6.866380 4.435156 19 C 6.848781 5.234994 5.222388 14.210221 3.868332 20 C 6.832542 4.752537 5.280443 13.565736 3.843193 21 C 6.033055 2.198800 1.322379 12.217576 3.600859 22 C 2.313937 6.467527 7.934238 7.778900 4.814402 23 C 7.394416 5.396468 5.486756 14.486443 4.333887 24 C 2.451910 6.674421 8.569324 5.396370 5.539182 25 C 6.379864 1.324081 1.352869 11.665237 4.125835 26 C 3.741732 7.859462 9.644531 4.833329 6.831516 27 C 2.825749 6.459662 8.534786 4.836368 5.589049 28 C 4.875511 8.708236 10.559778 3.510786 7.926308 29 C 4.210827 7.463955 9.553071 3.513664 6.879891 30 C 5.069505 8.536784 10.523238 2.592375 7.953554 31 C 6.464841 9.663486 11.654126 1.162900 9.269883 32 H 3.328823 4.972265 6.097746 10.936930 2.144730 33 H 2.931737 2.727349 4.165238 9.403427 2.158223 34 H 4.035026 3.302301 3.920739 11.067064 2.193609 35 H 2.790006 5.280794 7.162725 9.304271 2.824951 36 H 4.061026 5.508384 6.979659 11.054964 2.766180 37 H 3.260368 6.386674 7.983231 10.143537 3.501704 38 H 3.771061 1.927692 4.060082 9.676649 1.934087 39 H 5.267571 3.577578 4.978972 11.507546 2.704054 40 H 7.580471 6.066835 5.770931 15.048752 4.731673 41 H 7.575997 5.333838 5.874454 13.979525 4.713006 42 H 6.384537 3.228064 2.150396 12.828771 4.008294 43 H 3.357448 7.326757 8.676283 7.751871 5.834320 44 H 7.085304 2.103133 2.148642 11.821482 4.961084 45 H 4.105504 8.282562 9.911929 5.634794 7.129419 46 H 2.441788 5.708204 7.866221 5.657898 4.799432 47 H 5.843152 9.662325 11.438491 3.490120 8.908829 48 H 4.840443 7.591786 9.740582 3.495447 7.202445 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644590 1.396942 3.624535 4.915841 18 C 3.674172 4.430590 5.906456 4.277752 2.220351 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620230 6.122289 5.429754 22 C 3.914605 4.574181 6.191601 4.755694 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543373 7.039903 5.328387 3.582639 25 C 5.643582 3.476210 4.234973 6.569860 6.144494 26 C 6.169192 6.689534 8.337951 6.600702 4.730884 27 C 5.212650 5.777956 7.045870 5.373715 4.116129 28 C 7.358901 7.810978 9.438499 7.674796 5.977200 29 C 6.574466 7.043197 8.314333 6.644288 5.501769 30 C 7.539533 7.971567 9.434570 7.699987 6.305959 31 C 8.913910 9.291630 10.732734 9.006059 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745172 39 H 3.748196 3.875577 2.128540 3.623741 4.939888 40 H 5.154343 5.089973 3.427464 5.639892 6.465343 41 H 5.621765 5.719645 3.427543 5.384587 7.025903 42 H 5.094102 2.876377 3.923204 6.399907 5.613215 43 H 4.949479 5.453526 7.193322 5.796518 3.499384 44 H 6.491988 4.459096 5.035332 7.285573 6.982856 45 H 6.358054 6.877054 8.610109 6.906310 4.863027 46 H 4.554673 5.167781 6.194150 4.614029 3.703127 47 H 8.300478 8.719310 10.425331 8.649483 6.876040 48 H 7.036416 7.468378 8.560259 6.974971 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749321 4.310697 6.805442 4.513113 4.996269 22 C 6.654342 7.295807 1.373546 8.005632 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910146 7.797608 1.470274 9.262297 9.166515 25 C 4.891068 4.357387 7.234406 5.566051 5.089739 26 C 9.125715 9.157981 2.511751 10.491472 10.523051 27 C 8.103109 7.571860 2.480184 9.406859 8.945047 28 C 10.318578 10.149677 3.780782 11.677299 11.528212 29 C 9.422731 8.738917 3.760231 10.709520 10.101955 30 C 10.458637 9.968726 4.274034 11.783284 11.343955 31 C 11.803153 11.185470 5.703487 13.113486 12.551173 32 H 2.739081 3.840409 4.309392 3.964936 4.806069 33 H 4.138073 4.493651 3.601885 5.471379 5.750681 34 H 2.892989 4.130117 4.760259 4.172759 5.125793 35 H 4.573130 3.844172 4.086317 5.594150 4.999563 36 H 3.385464 2.992915 5.344235 4.165924 3.840263 37 H 4.555324 4.623510 4.298514 5.515393 5.570463 38 H 4.028244 2.921370 4.919087 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153236 3.866448 8.647871 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673533 4.796429 7.078575 4.364085 5.360505 43 H 7.572297 8.335509 2.219036 8.912428 9.585646 44 H 5.780118 4.911280 7.940746 6.351340 5.550897 45 H 9.253195 9.552991 2.745351 10.620597 10.891505 46 H 7.335027 6.607419 2.664310 8.594644 7.969981 47 H 11.252832 11.181912 4.657736 12.619995 12.558925 48 H 9.759406 8.818148 4.628111 10.991995 10.148708 21 22 23 24 25 21 C 0.000000 22 C 6.867508 0.000000 23 C 5.063316 8.846822 0.000000 24 C 7.786011 2.540563 9.801303 0.000000 25 C 2.087619 7.659423 5.630178 7.912482 0.000000 26 C 8.847644 3.033578 11.104912 1.402816 9.047204 27 C 7.918408 3.774903 9.755219 1.402566 7.686442 28 C 9.873903 4.416549 12.207280 2.425100 9.858141 29 C 9.047718 4.958017 10.988539 2.425083 8.621131 30 C 9.970230 5.223011 12.161124 2.803999 9.669407 31 C 11.190906 6.628979 13.430966 4.233472 10.738262 32 H 4.946820 4.215609 4.831420 5.688060 6.037824 33 H 3.207408 3.818872 6.134438 4.615524 3.868703 34 H 2.649753 4.587634 5.116976 6.016639 4.136121 35 H 6.394347 4.860308 5.746448 4.886340 6.514139 36 H 6.149232 5.780914 4.332974 6.391115 6.576131 37 H 7.005729 4.634502 5.942485 5.357875 7.589634 38 H 3.681413 5.662938 5.141187 5.599646 3.149104 39 H 4.699354 7.278294 3.375277 7.419477 4.306502 40 H 5.019336 8.504632 2.161953 9.976473 6.308737 41 H 5.786036 9.433603 2.144037 9.841826 5.563820 42 H 1.081225 6.933371 5.151056 8.175990 3.147224 43 H 7.604791 1.080540 9.817460 2.949980 8.465623 44 H 3.132856 8.480301 6.223482 8.477129 1.081300 45 H 9.022589 2.738779 11.351470 2.164044 9.449677 46 H 7.295077 4.034302 8.845741 2.145321 6.955558 47 H 10.738672 5.079316 13.199940 3.408909 10.783056 48 H 9.356933 5.899334 11.139325 3.408914 8.699783 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810708 6.135815 8.077097 7.514727 8.391472 33 H 5.711262 4.899708 6.804206 6.136569 6.993256 34 H 7.054669 6.459468 8.268219 7.765129 8.588246 35 H 6.218209 4.678515 7.157641 5.863380 7.011511 36 H 7.681715 6.358356 8.739046 7.596732 8.708127 37 H 6.509728 5.556628 7.608100 6.806804 7.743843 38 H 6.931577 5.233657 7.778669 6.306003 7.511930 39 H 8.809207 7.014396 9.693013 8.088986 9.378342 40 H 11.146727 10.229901 12.381619 11.559998 12.577640 41 H 11.223121 9.490940 12.155845 10.570243 11.864580 42 H 9.169174 8.471461 10.276765 9.657510 10.504946 43 H 2.928299 4.320986 4.264207 5.322738 5.305430 44 H 9.610226 8.099946 10.308294 8.911030 9.992312 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308624 3.266092 0.000000 34 H 9.947886 2.613179 1.780647 0.000000 35 H 8.253538 3.059570 4.236407 4.734748 0.000000 36 H 9.986897 2.501909 4.709841 4.536119 1.776806 37 H 9.053698 2.480242 4.848697 4.879250 1.774771 38 H 8.676349 4.034271 2.581471 3.457316 3.469738 39 H 10.526384 4.294650 4.527796 4.586460 3.524160 40 H 13.934616 4.494933 6.149069 4.652551 6.469011 41 H 13.009059 5.783253 6.605272 6.127332 5.557052 42 H 11.772416 4.907617 3.594988 2.551402 6.828958 43 H 6.640983 5.149686 4.662029 5.370423 5.916744 44 H 10.962703 6.969926 4.761706 5.188189 7.111023 45 H 4.582913 6.844979 5.921284 7.079269 6.683489 46 H 4.601502 5.562989 4.406960 5.949174 3.821495 47 H 2.673087 8.957340 7.696126 9.110833 8.177070 48 H 2.675442 8.042482 6.624574 8.287305 6.081274 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810020 0.000000 39 H 3.128246 4.679207 2.436524 0.000000 40 H 4.977238 6.168502 6.063167 4.950504 0.000000 41 H 4.501199 6.270268 4.793165 2.503316 4.298257 42 H 6.415369 7.181849 4.510658 5.360609 4.650401 43 H 6.817138 5.595815 6.657953 8.339779 9.342864 44 H 7.260023 8.336290 3.674930 4.696777 7.128561 45 H 7.993362 6.720314 7.462448 9.316096 11.186735 46 H 5.525648 4.944620 4.318893 5.993782 9.470374 47 H 9.725510 8.521619 8.810723 10.751666 13.286375 48 H 7.841987 7.221312 6.389046 8.062055 11.900621 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478929 7.598377 0.000000 44 H 5.837695 4.163681 9.288347 0.000000 45 H 11.662571 9.221011 2.269553 10.095558 0.000000 46 H 8.469984 7.912873 4.787380 7.344764 4.295206 47 H 13.207962 11.094231 4.716706 11.239995 2.456076 48 H 10.513073 10.057228 6.343987 8.868963 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740791 0.0627395 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0384555337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1623 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2257 2123. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000305 -0.000001230 -0.000000637 2 9 0.000000044 -0.000000838 -0.000000276 3 9 0.000000025 0.000000166 -0.000000164 4 8 -0.000000107 0.000000389 0.000000178 5 7 0.000000074 -0.000000488 0.000001115 6 7 0.000000208 -0.000000188 -0.000000504 7 7 -0.000000342 -0.000000200 0.000000836 8 7 -0.000000361 -0.000000752 0.000001278 9 7 -0.000000042 0.000001053 0.000000133 10 6 -0.000000065 -0.000000021 -0.000000053 11 6 0.000000014 -0.000000140 -0.000000552 12 6 -0.000000051 -0.000000414 0.000000386 13 6 0.000000004 0.000000033 -0.000000030 14 6 0.000000119 0.000000281 -0.000000855 15 6 -0.000000012 -0.000000080 -0.000000412 16 6 0.000000039 -0.000000364 -0.000000253 17 6 0.000000018 0.000000454 0.000000123 18 6 0.000000068 -0.000000334 -0.000000316 19 6 0.000000187 -0.000000340 -0.000000111 20 6 0.000000009 0.000000539 -0.000000036 21 6 -0.000000084 -0.000000368 0.000001020 22 6 0.000000115 -0.000000527 -0.000000526 23 6 -0.000000112 0.000000093 -0.000000142 24 6 0.000000055 -0.000000038 -0.000000204 25 6 -0.000000094 0.000000505 0.000001908 26 6 0.000000021 -0.000000219 -0.000000319 27 6 -0.000000061 0.000000480 -0.000000114 28 6 0.000000026 0.000000026 -0.000000130 29 6 -0.000000100 0.000000775 -0.000000075 30 6 0.000000010 0.000000543 -0.000000045 31 6 -0.000000061 0.000000835 0.000000046 32 1 0.000000151 -0.000000459 -0.000000680 33 1 0.000000012 -0.000000431 0.000000410 34 1 0.000000059 -0.000000781 0.000000210 35 1 0.000000061 0.000000622 -0.000000742 36 1 0.000000092 0.000000418 -0.000000894 37 1 0.000000157 0.000000185 -0.000001233 38 1 -0.000000154 0.000000442 0.000000524 39 1 -0.000000059 0.000000810 0.000000103 40 1 0.000000072 -0.000000662 -0.000000335 41 1 -0.000000100 0.000000884 0.000000034 42 1 0.000000011 -0.000001031 0.000000927 43 1 0.000000106 -0.000001013 -0.000000594 44 1 -0.000000243 0.000000234 0.000001777 45 1 0.000000100 -0.000000542 -0.000000498 46 1 -0.000000060 0.000000643 -0.000000092 47 1 0.000000038 -0.000000092 -0.000000274 48 1 -0.000000095 0.000001138 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000503 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 0.000000060 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= 1.46D-11 DEPred=-1.87D-11 R=-7.78D-01 Trust test=-7.78D-01 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-7.32179127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 -0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 -0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00892 D85 0.00209 0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13419 0.00000 0.00000 -0.00001 -0.00001 -3.13419 D87 3.13803 0.00000 0.00000 0.00001 0.00001 3.13803 D88 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D89 -3.03673 -0.00000 0.00000 -0.00004 -0.00004 -3.03677 D90 0.10569 -0.00000 0.00000 -0.00004 -0.00004 0.10565 D91 0.11075 -0.00000 0.00000 -0.00004 -0.00004 0.11070 D92 -3.03003 -0.00000 0.00000 -0.00004 -0.00004 -3.03007 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D95 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D98 -0.00266 0.00000 0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00001 -0.00001 0.01445 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00001 -0.00001 -3.12796 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00423 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13071 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.639424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735721 2.573460 2 9 0 -3.567715 -1.080796 1.756223 3 9 0 -7.015166 -1.102652 -1.407331 4 8 0 -0.869542 0.254834 -1.276631 5 7 0 -2.101411 2.039942 0.701055 6 7 0 1.542116 -1.029970 0.243577 7 7 0 -1.792106 2.733224 -0.416293 8 7 0 -3.458185 3.759792 0.705537 9 7 0 8.625534 0.996978 -1.659492 10 6 0 -1.554068 -0.222829 -0.148142 11 6 0 -0.890935 -1.577609 0.259576 12 6 0 -1.412762 0.801642 1.002530 13 6 0 -3.035296 -0.462273 -0.472182 14 6 0 -0.803687 -2.531197 -0.935094 15 6 0 0.471256 -1.400491 0.875064 16 6 0 -3.968251 -0.876541 0.479097 17 6 0 -3.517114 -0.278014 -1.770391 18 6 0 2.642941 -0.980770 1.068928 19 6 0 -5.306172 -1.098197 0.197460 20 6 0 -4.851311 -0.488162 -2.104648 21 6 0 -3.097131 2.664160 1.352000 22 6 0 2.394493 -1.330958 2.373639 23 6 0 -5.726275 -0.895028 -1.109084 24 6 0 3.935803 -0.567074 0.504065 25 6 0 -2.635848 3.752550 -0.368690 26 6 0 5.120706 -0.612709 1.253609 27 6 0 3.993194 -0.111771 -0.821302 28 6 0 6.326433 -0.211325 0.702659 29 6 0 5.194618 0.291289 -1.382632 30 6 0 6.371499 0.245305 -0.622804 31 6 0 7.614124 0.659715 -1.195122 32 1 0 -1.539169 -2.019390 1.023187 33 1 0 -0.350881 1.020550 1.141927 34 1 0 -1.825742 0.413261 1.933565 35 1 0 -0.142110 -2.116930 -1.697049 36 1 0 -1.792074 -2.691358 -1.373487 37 1 0 -0.407295 -3.498350 -0.614843 38 1 0 -1.043317 1.214370 -1.337379 39 1 0 -2.808359 0.031739 -2.530126 40 1 0 -5.993345 -1.417627 0.971686 41 1 0 -5.213280 -0.341967 -3.116035 42 1 0 -3.514931 2.294119 2.278046 43 1 0 3.077213 -1.367813 3.210359 44 1 0 -2.648510 4.514070 -1.136243 45 1 0 5.108009 -0.972546 2.277370 46 1 0 3.076939 -0.078991 -1.400279 47 1 0 7.237933 -0.251472 1.289554 48 1 0 5.229509 0.643806 -2.408115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623874 4.273436 6.295121 0.000000 5 N 5.083537 3.605889 6.202111 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126955 4.786328 7 N 5.943742 4.734909 6.555643 2.780957 1.350842 8 N 7.164160 4.954517 6.384332 4.786940 2.190603 9 N 9.356668 12.831975 15.783014 9.531728 11.033010 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364775 2.391284 3.840161 12 C 3.680471 2.958961 6.389108 2.405963 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121492 6.391104 2.807660 5.025573 15 C 1.752094 4.146316 7.832276 3.027810 4.299474 16 C 5.225331 1.353957 3.590743 3.736922 3.469903 17 C 6.255218 3.617185 3.612230 2.745426 3.672218 18 C 2.539673 6.249370 9.971246 4.400670 5.636391 19 C 6.528652 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671748 21 C 5.965250 3.795990 6.095390 4.204368 1.343442 22 C 1.713746 5.999309 10.143448 5.147148 5.862905 23 C 7.489791 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624604 11.129420 5.190159 6.579004 25 C 7.083944 5.361424 6.620438 4.022214 2.088780 26 C 4.709848 8.715525 12.433826 6.560321 7.713679 27 C 4.973598 8.046738 11.068391 4.897747 6.640155 28 C 6.084224 9.988000 13.536794 7.477763 8.723346 29 C 6.292201 9.408162 12.289122 6.065196 7.786628 30 C 6.770533 10.305644 13.477213 7.270506 8.761480 31 C 8.196128 11.695013 14.736590 8.493713 9.994605 32 H 2.772038 2.352297 6.060888 3.302977 4.110726 33 H 3.292279 3.891148 7.444421 2.589354 2.073134 34 H 3.408389 2.301766 6.355289 3.353323 2.059409 35 H 4.377547 4.973272 6.953532 2.516183 5.183565 36 H 4.786381 3.942321 5.459471 3.088769 5.175385 37 H 3.819859 4.631930 7.073285 3.839014 5.939217 38 H 5.213677 4.605512 6.405971 0.977034 2.440562 39 H 6.462998 4.493011 4.499416 2.319490 3.869520 40 H 6.929779 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470594 42 H 5.868738 3.415426 6.113240 4.877754 2.132966 43 H 2.449010 6.808228 11.101779 6.192168 6.687866 44 H 8.019499 6.365048 7.119603 4.617957 3.129902 45 H 4.442809 8.692036 12.671437 7.061763 7.970922 46 H 4.898034 7.424186 10.143890 3.962504 5.976687 47 H 6.786612 10.847469 14.530951 8.518967 9.634327 48 H 7.114954 9.884691 12.409019 6.215302 8.084462 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609533 10.634253 12.619143 0.000000 10 C 3.223550 2.977720 4.496188 10.363224 0.000000 11 C 2.493974 4.455580 5.939487 10.043630 1.562500 12 C 3.558387 2.426513 3.608686 10.387103 1.547112 13 C 4.667686 3.429263 4.403600 11.811607 1.535048 14 C 3.024192 5.381473 7.022433 10.093710 2.551652 15 C 1.297229 4.886513 6.488279 8.869277 2.556516 16 C 5.517531 4.309029 4.669800 12.910734 2.578575 17 C 5.497028 3.725156 4.736832 12.209906 2.547212 18 C 1.376750 5.972376 7.734903 6.866381 4.435157 19 C 6.848783 5.234991 5.222381 14.210224 3.868332 20 C 6.832542 4.752537 5.280441 13.565735 3.843193 21 C 6.033060 2.198800 1.322379 12.217588 3.600858 22 C 2.313937 6.467527 7.934239 7.778901 4.814401 23 C 7.394418 5.396467 5.486751 14.486444 4.333887 24 C 2.451910 6.674426 8.569330 5.396371 5.539184 25 C 6.379871 1.324081 1.352869 11.665251 4.125837 26 C 3.741734 7.859441 9.644507 4.833329 6.831509 27 C 2.825746 6.459701 8.534828 4.836368 5.589060 28 C 4.875513 8.708220 10.559760 3.510786 7.926303 29 C 4.210825 7.463992 9.553113 3.513664 6.879901 30 C 5.069505 8.536793 10.523250 2.592375 7.953557 31 C 6.464841 9.663497 11.654141 1.162900 9.269886 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931741 2.727349 4.165240 9.403432 2.158223 34 H 4.035027 3.302301 3.920739 11.067067 2.193609 35 H 2.790005 5.280797 7.162726 9.304269 2.824953 36 H 4.061026 5.508385 6.979656 11.054962 2.766180 37 H 3.260366 6.386677 7.983230 10.143534 3.501705 38 H 3.771067 1.927693 4.060082 9.676658 1.934086 39 H 5.267570 3.577580 4.978973 11.507545 2.704053 40 H 7.580474 6.066832 5.770922 15.048755 4.731674 41 H 7.575997 5.333839 5.874453 13.979524 4.713006 42 H 6.384540 3.228064 2.150396 12.828783 4.008291 43 H 3.357448 7.326758 8.676284 7.751874 5.834319 44 H 7.085311 2.103133 2.148642 11.821497 4.961085 45 H 4.105509 8.282520 9.911880 5.634793 7.129407 46 H 2.441783 5.708273 7.866293 5.657899 4.799454 47 H 5.843154 9.662294 11.438455 3.490120 8.908819 48 H 4.840440 7.591844 9.740648 3.495447 7.202461 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078118 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430590 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620228 6.122288 5.429755 22 C 3.914606 4.574179 6.191600 4.755696 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543374 7.039904 5.328388 3.582639 25 C 5.643583 3.476210 4.234974 6.569863 6.144497 26 C 6.169195 6.689517 8.337946 6.600716 4.730886 27 C 5.212648 5.777980 7.045879 5.373699 4.116127 28 C 7.358903 7.810964 9.438495 7.674806 5.977201 29 C 6.574464 7.043218 8.314340 6.644274 5.501768 30 C 7.539533 7.971571 9.434571 7.699986 6.305959 31 C 8.913910 9.291635 10.732736 9.006058 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235992 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774722 3.745174 39 H 3.748194 3.875577 2.128540 3.623738 4.939887 40 H 5.154345 5.089975 3.427464 5.639893 6.465346 41 H 5.621764 5.719647 3.427543 5.384584 7.025902 42 H 5.094099 2.876376 3.923200 6.399904 5.613215 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035332 7.285576 6.982859 45 H 6.358060 6.877021 8.610100 6.906335 4.863031 46 H 4.554668 5.167825 6.194165 4.613997 3.703124 47 H 8.300481 8.719286 10.425324 8.649500 6.876042 48 H 7.036412 7.468412 8.560271 6.974947 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749316 4.310696 6.805444 4.513109 4.996268 22 C 6.654344 7.295805 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262299 9.166514 25 C 4.891066 4.357390 7.234409 5.566049 5.089741 26 C 9.125711 9.157976 2.511752 10.491469 10.523047 27 C 8.103118 7.571865 2.480184 9.406866 8.945050 28 C 10.318576 10.149672 3.780782 11.677297 11.528208 29 C 9.422740 8.738921 3.760231 10.709526 10.101958 30 C 10.458640 9.968726 4.274034 11.783286 11.343955 31 C 11.803156 11.185470 5.703488 13.113488 12.551173 32 H 2.739083 3.840408 4.309393 3.964938 4.806068 33 H 4.138074 4.493651 3.601886 5.471381 5.750681 34 H 2.892993 4.130120 4.760257 4.172764 5.125797 35 H 4.573131 3.844171 4.086318 5.594150 4.999560 36 H 3.385465 2.992912 5.344236 4.165923 3.840260 37 H 4.555325 4.623508 4.298515 5.515393 5.570460 38 H 4.028241 2.921367 4.919090 5.086809 4.241242 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841985 2.166063 8.924248 3.399966 1.084112 42 H 3.673527 4.796427 7.078576 4.364079 5.360504 43 H 7.572298 8.335508 2.219036 8.912429 9.585645 44 H 5.780115 4.911282 7.940749 6.351337 5.550898 45 H 9.253188 9.552983 2.745352 10.620591 10.891500 46 H 7.335041 6.607429 2.664309 8.594655 7.969988 47 H 11.252826 11.181905 4.657736 12.619991 12.558919 48 H 9.759418 8.818155 4.628111 10.992005 10.148714 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063314 8.846822 0.000000 24 C 7.786015 2.540563 9.801303 0.000000 25 C 2.087618 7.659422 5.630178 7.912487 0.000000 26 C 8.847621 3.033576 11.104910 1.402816 9.047180 27 C 7.918444 3.774905 9.755224 1.402567 7.686484 28 C 9.873886 4.416549 12.207278 2.425100 9.858122 29 C 9.047753 4.958019 10.988543 2.425083 8.621172 30 C 9.970239 5.223012 12.161125 2.803999 9.669418 31 C 11.190916 6.628980 13.430967 4.233473 10.738274 32 H 4.946818 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818872 6.134439 4.615525 3.868703 34 H 2.649754 4.587630 5.116981 6.016637 4.136122 35 H 6.394347 4.860308 5.746447 4.886341 6.514144 36 H 6.149230 5.780915 4.332972 6.391115 6.576132 37 H 7.005728 4.634504 5.942483 5.357876 7.589637 38 H 3.681413 5.662939 5.141184 5.599651 3.149106 39 H 4.699355 7.278291 3.375277 7.419475 4.306506 40 H 5.019330 8.504634 2.161953 9.976476 6.308734 41 H 5.786037 9.433602 2.144037 9.841825 5.563823 42 H 1.081225 6.933369 5.151053 8.175993 3.147224 43 H 7.604790 1.080540 9.817460 2.949981 8.465624 44 H 3.132855 8.480301 6.223481 8.477134 1.081300 45 H 9.022542 2.738776 11.351466 2.164044 9.449629 46 H 7.295139 4.034304 8.845749 2.145321 6.955632 47 H 10.738638 5.079315 13.199936 3.408909 10.783019 48 H 9.356988 5.899337 11.139331 3.408915 8.699849 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810711 6.135813 8.077100 7.514725 8.391472 33 H 5.711241 4.899736 6.804189 6.136593 6.993259 34 H 7.054651 6.459487 8.268204 7.765146 8.588248 35 H 6.218222 4.678497 7.157651 5.863364 7.011509 36 H 7.681728 6.358342 8.739056 7.596718 8.708125 37 H 6.509749 5.556604 7.608117 6.806783 7.743841 38 H 6.931566 5.233682 7.778661 6.306026 7.511937 39 H 8.809202 7.014400 9.693008 8.088989 9.378341 40 H 11.146726 10.229908 12.381618 11.560005 12.577643 41 H 11.223117 9.490941 12.155841 10.570244 11.864578 42 H 9.169151 8.471494 10.276747 9.657542 10.504954 43 H 2.928296 4.320990 4.264206 5.322742 5.305432 44 H 9.610201 8.099989 10.308274 8.911074 9.992324 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084845 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308628 3.266093 0.000000 34 H 9.947889 2.613179 1.780647 0.000000 35 H 8.253536 3.059570 4.236408 4.734748 0.000000 36 H 9.986895 2.501909 4.709841 4.536120 1.776806 37 H 9.053695 2.480242 4.848698 4.879249 1.774771 38 H 8.676356 4.034271 2.581471 3.457316 3.469740 39 H 10.526383 4.294649 4.527794 4.586462 3.524157 40 H 13.934619 4.494936 6.149072 4.652556 6.469012 41 H 13.009057 5.783252 6.605272 6.127336 5.557049 42 H 11.772426 4.907613 3.594990 2.551402 6.828957 43 H 6.640986 5.149686 4.662030 5.370419 5.916745 44 H 10.962717 6.969927 4.761706 5.188189 7.111028 45 H 4.582913 6.844986 5.921245 7.079235 6.683514 46 H 4.601503 5.562984 4.407012 5.949211 3.821458 47 H 2.673087 8.957344 7.696098 9.110808 8.177087 48 H 2.675442 8.042478 6.624612 8.287334 6.081247 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128243 4.679204 2.436521 0.000000 40 H 4.977238 6.168503 6.063164 4.950504 0.000000 41 H 4.501196 6.270264 4.793162 2.503316 4.298256 42 H 6.415365 7.181845 4.510657 5.360608 4.650395 43 H 6.817139 5.595816 6.657955 8.339777 9.342867 44 H 7.260025 8.336293 3.674932 4.696781 7.128557 45 H 7.993386 6.720354 7.462427 9.316088 11.186731 46 H 5.525619 4.944574 4.318940 5.993792 9.470386 47 H 9.725526 8.521646 8.810707 10.751658 13.286371 48 H 7.841964 7.221278 6.389082 8.062061 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478927 7.598376 0.000000 44 H 5.837699 4.163680 9.288348 0.000000 45 H 11.662567 9.220964 2.269545 10.095508 0.000000 46 H 8.469989 7.912930 4.787385 7.344841 4.295206 47 H 13.207957 11.094197 4.716704 11.239957 2.456075 48 H 10.513075 10.057279 6.343992 8.869035 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380414339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2416 752. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1625 725. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 -0.000000608 -0.000000586 2 9 0.000000153 -0.000000824 -0.000000255 3 9 0.000000009 0.000000162 -0.000000174 4 8 0.000000020 0.000000426 0.000000133 5 7 -0.000000200 -0.000000322 0.000000623 6 7 -0.000000043 0.000000189 -0.000000283 7 7 0.000000063 0.000000347 0.000001321 8 7 0.000000112 -0.000000161 0.000001710 9 7 -0.000000162 0.000001030 0.000000177 10 6 0.000000079 -0.000000037 0.000000041 11 6 0.000000136 -0.000000141 -0.000000501 12 6 0.000000032 -0.000000507 0.000000368 13 6 0.000000028 0.000000001 -0.000000023 14 6 0.000000056 0.000000325 -0.000000878 15 6 0.000000152 -0.000000539 -0.000000565 16 6 0.000000052 -0.000000406 -0.000000057 17 6 -0.000000135 0.000000490 -0.000000104 18 6 0.000000116 -0.000000213 -0.000000440 19 6 -0.000000081 -0.000000344 -0.000000344 20 6 -0.000000090 0.000000517 0.000000029 21 6 -0.000000201 -0.000000849 0.000001159 22 6 0.000000123 -0.000000977 -0.000000575 23 6 0.000000124 0.000000135 -0.000000095 24 6 -0.000000013 0.000000044 -0.000000367 25 6 -0.000000431 -0.000000455 0.000001141 26 6 0.000000094 -0.000000199 -0.000000360 27 6 0.000000019 0.000000515 -0.000000116 28 6 0.000000022 0.000000077 -0.000000309 29 6 -0.000000051 0.000000753 0.000000055 30 6 -0.000000083 0.000000537 -0.000000048 31 6 -0.000000037 0.000000815 0.000000053 32 1 0.000000094 -0.000000457 -0.000000644 33 1 -0.000000049 -0.000000454 0.000000427 34 1 -0.000000002 -0.000000832 0.000000275 35 1 0.000000061 0.000000615 -0.000000757 36 1 0.000000081 0.000000403 -0.000000918 37 1 0.000000157 0.000000207 -0.000001247 38 1 -0.000000073 0.000000453 0.000000503 39 1 -0.000000090 0.000000771 0.000000144 40 1 0.000000123 -0.000000662 -0.000000293 41 1 -0.000000051 0.000000882 0.000000086 42 1 -0.000000109 -0.000001028 0.000001046 43 1 0.000000197 -0.000001056 -0.000000529 44 1 -0.000000273 0.000000305 0.000001788 45 1 0.000000119 -0.000000619 -0.000000433 46 1 -0.000000020 0.000000678 -0.000000079 47 1 0.000000053 -0.000000130 -0.000000246 48 1 -0.000000115 0.000001144 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001788 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000053 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=-1.64D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-5.93317237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 1.87282 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A4 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A5 2.27665 -0.00000 0.00000 -0.00000 -0.00000 2.27665 A6 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 A7 1.79205 -0.00000 0.00000 -0.00000 -0.00000 1.79205 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87326 -0.00000 0.00000 -0.00000 -0.00000 1.87326 A10 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A11 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A12 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A13 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90642 A14 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A15 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93971 A16 1.97006 -0.00000 0.00000 -0.00000 -0.00000 1.97006 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A19 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.87353 -0.00000 0.00000 0.00000 0.00000 1.87353 A21 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A22 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A23 1.87781 0.00000 0.00000 -0.00000 -0.00000 1.87781 A24 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A25 1.94413 0.00000 0.00000 -0.00000 -0.00000 1.94413 A26 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A27 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A28 2.10414 0.00000 0.00000 0.00000 0.00000 2.10414 A29 2.02876 -0.00000 0.00000 0.00000 0.00000 2.02876 A30 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A32 1.92100 -0.00000 0.00000 0.00000 0.00000 1.92100 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 -0.00000 0.00000 -0.00000 -0.00000 1.89727 A35 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A36 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A37 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10983 A38 2.19150 -0.00000 0.00000 -0.00000 -0.00000 2.19150 A39 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A40 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 A41 2.15885 -0.00000 0.00000 -0.00000 -0.00000 2.15885 A42 2.13419 -0.00000 0.00000 -0.00000 -0.00000 2.13419 A43 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 A44 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A45 1.99952 -0.00000 0.00000 0.00000 0.00000 1.99952 A46 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A47 2.20897 0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A49 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A50 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A51 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 A52 2.12223 -0.00000 0.00000 -0.00000 -0.00000 2.12223 A53 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A54 1.92886 -0.00000 0.00000 -0.00000 -0.00000 1.92886 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A58 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 -0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A77 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A78 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A79 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A80 2.08985 -0.00000 0.00000 0.00000 0.00000 2.08985 A81 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A82 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A83 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A84 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00646 -0.00000 0.00000 -0.00001 -0.00001 0.00645 D2 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D3 -0.00456 0.00000 0.00000 0.00001 0.00001 -0.00456 D4 3.13224 0.00000 0.00000 -0.00000 -0.00000 3.13224 D5 -2.78680 0.00000 0.00000 0.00000 0.00000 -2.78680 D6 -0.70751 0.00000 0.00000 0.00000 0.00000 -0.70751 D7 1.41694 0.00000 0.00000 0.00000 0.00000 1.41694 D8 3.10924 -0.00000 0.00000 -0.00000 -0.00000 3.10924 D9 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D10 -0.99325 -0.00000 0.00000 -0.00000 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D102 0.01445 0.00000 0.00000 0.00000 0.00000 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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=-8.908025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735711 2.573465 2 9 0 -3.567712 -1.080797 1.756224 3 9 0 -7.015167 -1.102656 -1.407326 4 8 0 -0.869541 0.254830 -1.276633 5 7 0 -2.101411 2.039943 0.701048 6 7 0 1.542115 -1.029967 0.243579 7 7 0 -1.792103 2.733222 -0.416300 8 7 0 -3.458180 3.759796 0.705527 9 7 0 8.625533 0.996981 -1.659490 10 6 0 -1.554068 -0.222830 -0.148143 11 6 0 -0.890935 -1.577609 0.259578 12 6 0 -1.412763 0.801643 1.002527 13 6 0 -3.035296 -0.462275 -0.472182 14 6 0 -0.803686 -2.531199 -0.935090 15 6 0 0.471255 -1.400488 0.875066 16 6 0 -3.968249 -0.876543 0.479098 17 6 0 -3.517116 -0.278017 -1.770391 18 6 0 2.642940 -0.980768 1.068930 19 6 0 -5.306171 -1.098199 0.197464 20 6 0 -4.851313 -0.488166 -2.104645 21 6 0 -3.097130 2.664164 1.351992 22 6 0 2.394492 -1.330954 2.373641 23 6 0 -5.726276 -0.895031 -1.109080 24 6 0 3.935802 -0.567073 0.504066 25 6 0 -2.635846 3.752547 -0.368703 26 6 0 5.120709 -0.612733 1.253602 27 6 0 3.993189 -0.111746 -0.821293 28 6 0 6.326437 -0.211348 0.702652 29 6 0 5.194613 0.291315 -1.382622 30 6 0 6.371498 0.245307 -0.622802 31 6 0 7.614123 0.659718 -1.195119 32 1 0 -1.539169 -2.019389 1.023189 33 1 0 -0.350882 1.020550 1.141926 34 1 0 -1.825745 0.413263 1.933562 35 1 0 -0.142109 -2.116933 -1.697046 36 1 0 -1.792073 -2.691361 -1.373484 37 1 0 -0.407293 -3.498351 -0.614838 38 1 0 -1.043314 1.214366 -1.337382 39 1 0 -2.808362 0.031735 -2.530127 40 1 0 -5.993343 -1.417629 0.971690 41 1 0 -5.213284 -0.341971 -3.116033 42 1 0 -3.514930 2.294126 2.278039 43 1 0 3.077213 -1.367808 3.210362 44 1 0 -2.648507 4.514066 -1.136257 45 1 0 5.108015 -0.972592 2.277356 46 1 0 3.076931 -0.078947 -1.400264 47 1 0 7.237940 -0.251515 1.289541 48 1 0 5.229501 0.643852 -2.408098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623872 4.273435 6.295123 0.000000 5 N 5.083531 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329260 8.715380 3.126953 4.786324 7 N 5.943735 4.734911 6.555645 2.780956 1.350842 8 N 7.164154 4.954523 6.384336 4.786940 2.190602 9 N 9.356667 12.831971 15.783015 9.531726 11.033006 10 C 3.868397 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680466 2.958960 6.389106 2.405964 1.448624 13 C 5.015974 2.373148 4.138110 2.419065 2.917140 14 C 3.915307 4.121490 6.391106 2.807658 5.025572 15 C 1.752094 4.146312 7.832276 3.027808 4.299472 16 C 5.225327 1.353957 3.590743 3.736923 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249366 9.971245 4.400669 5.636390 19 C 6.528649 2.335011 2.344363 4.866964 4.513537 20 C 7.397161 4.111588 2.355019 4.134267 4.671746 21 C 5.965244 3.795995 6.095391 4.204368 1.343442 22 C 1.713746 5.999305 10.143447 5.147147 5.862905 23 C 7.489788 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624600 11.129420 5.190157 6.579002 25 C 7.083938 5.361427 6.620437 4.022212 2.088780 26 C 4.709849 8.715525 12.433827 6.560324 7.713690 27 C 4.973597 8.046731 11.068390 4.897740 6.640138 28 C 6.084225 9.987999 13.536795 7.477766 8.723355 29 C 6.292200 9.408155 12.289121 6.065190 7.786613 30 C 6.770532 10.305640 13.477214 7.270504 8.761477 31 C 8.196128 11.695010 14.736591 8.493711 9.994602 32 H 2.772038 2.352293 6.060887 3.302977 4.110726 33 H 3.292272 3.891146 7.444420 2.589355 2.073134 34 H 3.408385 2.301763 6.355285 3.353324 2.059409 35 H 4.377549 4.973269 6.953533 2.516181 5.183564 36 H 4.786382 3.942320 5.459473 3.088769 5.175385 37 H 3.819863 4.631927 7.073287 3.839013 5.939216 38 H 5.213673 4.605514 6.405974 0.977035 2.440562 39 H 6.462998 4.493011 4.499415 2.319493 3.869518 40 H 6.929774 2.571504 2.608266 5.839984 5.212982 41 H 8.352814 5.195446 2.597134 4.754752 5.470592 42 H 5.868733 3.415433 6.113240 4.877755 2.132966 43 H 2.449011 6.808224 11.101778 6.192167 6.687866 44 H 8.019493 6.365051 7.119604 4.617955 3.129902 45 H 4.442810 8.692038 12.671438 7.061769 7.970943 46 H 4.898033 7.424176 10.143888 3.962490 5.976657 47 H 6.786613 10.847470 14.530953 8.518971 9.634343 48 H 7.114954 9.884682 12.409018 6.215293 8.084437 6 7 8 9 10 6 N 0.000000 7 N 5.070901 0.000000 8 N 6.939609 2.255696 0.000000 9 N 7.609533 10.634246 12.619135 0.000000 10 C 3.223548 2.977719 4.496188 10.363222 0.000000 11 C 2.493973 4.455578 5.939487 10.043630 1.562500 12 C 3.558384 2.426513 3.608685 10.387101 1.547111 13 C 4.667684 3.429264 4.403602 11.811607 1.535048 14 C 3.024193 5.381471 7.022434 10.093710 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517529 4.309031 4.669805 12.910732 2.578574 17 C 5.497028 3.725157 4.736832 12.209907 2.547213 18 C 1.376749 5.972372 7.734900 6.866381 4.435156 19 C 6.848781 5.234994 5.222386 14.210223 3.868332 20 C 6.832542 4.752538 5.280442 13.565737 3.843193 21 C 6.033057 2.198800 1.322379 12.217583 3.600858 22 C 2.313937 6.467525 7.934237 7.778901 4.814401 23 C 7.394417 5.396468 5.486754 14.486444 4.333887 24 C 2.451910 6.674422 8.569326 5.396371 5.539183 25 C 6.379866 1.324081 1.352869 11.665245 4.125835 26 C 3.741733 7.859450 9.644519 4.833329 6.831512 27 C 2.825747 6.459680 8.534806 4.836368 5.589055 28 C 4.875512 8.708228 10.559769 3.510786 7.926306 29 C 4.210826 7.463973 9.553091 3.513664 6.879896 30 C 5.069505 8.536788 10.523244 2.592375 7.953556 31 C 6.464841 9.663491 11.654134 1.162900 9.269885 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931737 2.727349 4.165239 9.403431 2.158223 34 H 4.035026 3.302301 3.920739 11.067066 2.193609 35 H 2.790006 5.280795 7.162725 9.304269 2.824952 36 H 4.061026 5.508385 6.979658 11.054962 2.766180 37 H 3.260367 6.386675 7.983231 10.143533 3.501704 38 H 3.771063 1.927692 4.060082 9.676653 1.934087 39 H 5.267571 3.577579 4.978971 11.507548 2.704054 40 H 7.580472 6.066835 5.770929 15.048753 4.731673 41 H 7.575998 5.333839 5.874453 13.979526 4.713006 42 H 6.384538 3.228064 2.150396 12.828778 4.008293 43 H 3.357448 7.326756 8.676282 7.751873 5.834319 44 H 7.085305 2.103133 2.148642 11.821490 4.961083 45 H 4.105506 8.282540 9.911905 5.634794 7.129413 46 H 2.441786 5.708237 7.866255 5.657898 4.799443 47 H 5.843153 9.662309 11.438473 3.490120 8.908824 48 H 4.840441 7.591815 9.740614 3.495447 7.202453 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674172 4.430589 5.906456 4.277752 2.220352 19 C 4.441621 4.406377 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904416 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574179 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543373 7.039904 5.328387 3.582639 25 C 5.643582 3.476210 4.234973 6.569860 6.144494 26 C 6.169193 6.689526 8.337949 6.600708 4.730885 27 C 5.212649 5.777968 7.045875 5.373706 4.116128 28 C 7.358902 7.810972 9.438497 7.674800 5.977201 29 C 6.574465 7.043208 8.314337 6.644280 5.501769 30 C 7.539533 7.971570 9.434571 7.699986 6.305959 31 C 8.913910 9.291634 10.732736 9.006057 7.716908 32 H 1.094751 2.823939 2.626620 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112285 35 H 2.163328 4.173768 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745172 39 H 3.748195 3.875577 2.128540 3.623741 4.939888 40 H 5.154344 5.089973 3.427464 5.639892 6.465343 41 H 5.621765 5.719646 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613215 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491988 4.459096 5.035332 7.285573 6.982856 45 H 6.358056 6.877038 8.610104 6.906322 4.863029 46 H 4.554670 5.167803 6.194157 4.614012 3.703126 47 H 8.300479 8.719299 10.425327 8.649491 6.876041 48 H 7.036414 7.468395 8.560265 6.974958 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749319 4.310696 6.805442 4.513112 4.996267 22 C 6.654342 7.295806 1.373546 8.005631 8.559617 23 C 2.369243 2.387137 8.648401 1.387380 1.386451 24 C 7.910147 7.797608 1.470274 9.262298 9.166515 25 C 4.891067 4.357386 7.234406 5.566050 5.089738 26 C 9.125712 9.157980 2.511752 10.491470 10.523050 27 C 8.103113 7.571864 2.480184 9.406862 8.945050 28 C 10.318576 10.149675 3.780782 11.677297 11.528211 29 C 9.422735 8.738920 3.760231 10.709523 10.101958 30 C 10.458638 9.968727 4.274034 11.783285 11.343956 31 C 11.803154 11.185471 5.703488 13.113487 12.551174 32 H 2.739081 3.840409 4.309393 3.964936 4.806068 33 H 4.138073 4.493651 3.601884 5.471380 5.750681 34 H 2.892990 4.130118 4.760258 4.172760 5.125794 35 H 4.573130 3.844172 4.086317 5.594150 4.999563 36 H 3.385465 2.992914 5.344235 4.165924 3.840263 37 H 4.555325 4.623510 4.298514 5.515393 5.570463 38 H 4.028243 2.921370 4.919087 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153235 3.866448 8.647871 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673530 4.796427 7.078576 4.364082 5.360503 43 H 7.572297 8.335509 2.219036 8.912427 9.585645 44 H 5.780117 4.911280 7.940746 6.351339 5.550896 45 H 9.253191 9.552988 2.745352 10.620593 10.891503 46 H 7.335034 6.607425 2.664310 8.594649 7.969985 47 H 11.252829 11.181910 4.657736 12.619993 12.558923 48 H 9.759411 8.818153 4.628111 10.992000 10.148712 21 22 23 24 25 21 C 0.000000 22 C 6.867506 0.000000 23 C 5.063314 8.846821 0.000000 24 C 7.786013 2.540563 9.801303 0.000000 25 C 2.087619 7.659421 5.630177 7.912484 0.000000 26 C 8.847633 3.033577 11.104911 1.402817 9.047192 27 C 7.918426 3.774904 9.755222 1.402566 7.686462 28 C 9.873895 4.416549 12.207279 2.425100 9.858132 29 C 9.047736 4.958018 10.988542 2.425083 8.621151 30 C 9.970235 5.223011 12.161125 2.803999 9.669413 31 C 11.190912 6.628979 13.430967 4.233473 10.738269 32 H 4.946819 4.215609 4.831420 5.688060 6.037823 33 H 3.207409 3.818871 6.134438 4.615525 3.868704 34 H 2.649754 4.587632 5.116977 6.016639 4.136121 35 H 6.394346 4.860308 5.746448 4.886340 6.514139 36 H 6.149231 5.780915 4.332974 6.391115 6.576130 37 H 7.005728 4.634503 5.942485 5.357874 7.589634 38 H 3.681413 5.662937 5.141187 5.599648 3.149104 39 H 4.699353 7.278293 3.375277 7.419477 4.306502 40 H 5.019334 8.504631 2.161953 9.976474 6.308736 41 H 5.786035 9.433603 2.144037 9.841827 5.563819 42 H 1.081225 6.933370 5.151053 8.175992 3.147224 43 H 7.604790 1.080540 9.817459 2.949981 8.465623 44 H 3.132855 8.480299 6.223482 8.477131 1.081300 45 H 9.022566 2.738777 11.351468 2.164044 9.449654 46 H 7.295107 4.034303 8.845746 2.145321 6.955594 47 H 10.738656 5.079315 13.199938 3.408909 10.783039 48 H 9.356961 5.899335 11.139329 3.408914 8.699816 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711252 4.899722 6.804198 6.136582 6.993258 34 H 7.054661 6.459478 8.268213 7.765138 8.588248 35 H 6.218215 4.678505 7.157645 5.863371 7.011509 36 H 7.681721 6.358348 8.739050 7.596724 8.708125 37 H 6.509737 5.556615 7.608107 6.806792 7.743840 38 H 6.931571 5.233669 7.778665 6.306014 7.511934 39 H 8.809206 7.014399 9.693012 8.088990 9.378344 40 H 11.146725 10.229904 12.381617 11.560001 12.577641 41 H 11.223120 9.490942 12.155845 10.570245 11.864580 42 H 9.169164 8.471477 10.276757 9.657527 10.504951 43 H 2.928298 4.320988 4.264207 5.322740 5.305431 44 H 9.610213 8.099966 10.308284 8.911052 9.992318 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308627 3.266092 0.000000 34 H 9.947889 2.613179 1.780647 0.000000 35 H 8.253536 3.059570 4.236407 4.734748 0.000000 36 H 9.986895 2.501909 4.709841 4.536120 1.776806 37 H 9.053694 2.480242 4.848697 4.879249 1.774771 38 H 8.676352 4.034271 2.581471 3.457317 3.469738 39 H 10.526385 4.294650 4.527796 4.586461 3.524160 40 H 13.934617 4.494933 6.149069 4.652551 6.469012 41 H 13.009060 5.783252 6.605273 6.127333 5.557052 42 H 11.772422 4.907616 3.594989 2.551402 6.828957 43 H 6.640984 5.149686 4.662028 5.370421 5.916745 44 H 10.962711 6.969926 4.761706 5.188189 7.111023 45 H 4.582913 6.844982 5.921265 7.079253 6.683501 46 H 4.601502 5.562987 4.406986 5.949193 3.821476 47 H 2.673087 8.957341 7.696113 9.110822 8.177078 48 H 2.675442 8.042480 6.624594 8.287320 6.081260 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810021 0.000000 39 H 3.128246 4.679207 2.436524 0.000000 40 H 4.977238 6.168502 6.063167 4.950504 0.000000 41 H 4.501199 6.270267 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510657 5.360608 4.650398 43 H 6.817138 5.595815 6.657953 8.339779 9.342864 44 H 7.260023 8.336290 3.674930 4.696777 7.128560 45 H 7.993373 6.720333 7.462437 9.316093 11.186732 46 H 5.525633 4.944596 4.318916 5.993789 9.470380 47 H 9.725517 8.521631 8.810715 10.751663 13.286372 48 H 7.841975 7.221293 6.389063 8.062060 11.900625 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478928 7.598376 0.000000 44 H 5.837695 4.163681 9.288347 0.000000 45 H 11.662570 9.220989 2.269549 10.095534 0.000000 46 H 8.469988 7.912902 4.787382 7.344801 4.295206 47 H 13.207961 11.094215 4.716705 11.239977 2.456076 48 H 10.513076 10.057254 6.343990 8.868999 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383902720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1349 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2405 726. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000269 -0.000001206 -0.000000673 2 9 0.000000055 -0.000000836 -0.000000256 3 9 -0.000000007 0.000000160 -0.000000170 4 8 -0.000000140 0.000000426 0.000000185 5 7 -0.000000014 -0.000000331 0.000001016 6 7 0.000000099 -0.000000239 -0.000000462 7 7 -0.000000390 -0.000000245 0.000000874 8 7 -0.000000487 -0.000000714 0.000001340 9 7 -0.000000081 0.000001040 0.000000151 10 6 -0.000000067 -0.000000022 -0.000000038 11 6 0.000000051 -0.000000148 -0.000000536 12 6 -0.000000050 -0.000000374 0.000000366 13 6 -0.000000029 0.000000028 -0.000000084 14 6 0.000000124 0.000000280 -0.000000867 15 6 0.000000054 -0.000000066 -0.000000443 16 6 0.000000084 -0.000000350 -0.000000296 17 6 0.000000053 0.000000457 0.000000174 18 6 0.000000046 -0.000000297 -0.000000372 19 6 0.000000154 -0.000000343 -0.000000119 20 6 0.000000010 0.000000540 -0.000000036 21 6 0.000000028 -0.000000518 0.000001107 22 6 0.000000131 -0.000000560 -0.000000469 23 6 -0.000000075 0.000000103 -0.000000142 24 6 0.000000088 -0.000000026 -0.000000220 25 6 0.000000105 0.000000403 0.000001835 26 6 0.000000026 -0.000000214 -0.000000324 27 6 -0.000000060 0.000000479 -0.000000117 28 6 0.000000012 0.000000026 -0.000000133 29 6 -0.000000090 0.000000776 -0.000000068 30 6 -0.000000018 0.000000544 -0.000000054 31 6 -0.000000022 0.000000848 0.000000028 32 1 0.000000164 -0.000000465 -0.000000684 33 1 -0.000000012 -0.000000427 0.000000419 34 1 0.000000055 -0.000000787 0.000000213 35 1 0.000000041 0.000000610 -0.000000721 36 1 0.000000103 0.000000419 -0.000000892 37 1 0.000000150 0.000000199 -0.000001242 38 1 -0.000000121 0.000000419 0.000000522 39 1 -0.000000074 0.000000798 0.000000122 40 1 0.000000072 -0.000000665 -0.000000325 41 1 -0.000000098 0.000000883 0.000000036 42 1 -0.000000011 -0.000001006 0.000000925 43 1 0.000000130 -0.000001012 -0.000000571 44 1 -0.000000264 0.000000276 0.000001754 45 1 0.000000104 -0.000000560 -0.000000495 46 1 -0.000000053 0.000000656 -0.000000087 47 1 0.000000049 -0.000000103 -0.000000272 48 1 -0.000000095 0.000001146 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001835 RMS 0.000000501 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 0.000000050 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 1.64D-11 DEPred=-8.91D-12 R=-1.84D+00 Trust test=-1.84D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-5.76354905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -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 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.985883D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735721 2.573461 2 9 0 -3.567715 -1.080797 1.756223 3 9 0 -7.015166 -1.102652 -1.407332 4 8 0 -0.869542 0.254835 -1.276630 5 7 0 -2.101412 2.039942 0.701055 6 7 0 1.542116 -1.029970 0.243577 7 7 0 -1.792107 2.733224 -0.416292 8 7 0 -3.458185 3.759793 0.705537 9 7 0 8.625534 0.996977 -1.659493 10 6 0 -1.554068 -0.222829 -0.148142 11 6 0 -0.890935 -1.577609 0.259576 12 6 0 -1.412763 0.801642 1.002530 13 6 0 -3.035295 -0.462273 -0.472182 14 6 0 -0.803687 -2.531196 -0.935094 15 6 0 0.471256 -1.400491 0.875064 16 6 0 -3.968251 -0.876541 0.479097 17 6 0 -3.517114 -0.278014 -1.770391 18 6 0 2.642941 -0.980770 1.068928 19 6 0 -5.306172 -1.098198 0.197460 20 6 0 -4.851311 -0.488161 -2.104648 21 6 0 -3.097132 2.664160 1.352001 22 6 0 2.394493 -1.330958 2.373639 23 6 0 -5.726275 -0.895027 -1.109085 24 6 0 3.935803 -0.567074 0.504065 25 6 0 -2.635848 3.752550 -0.368690 26 6 0 5.120706 -0.612708 1.253609 27 6 0 3.993195 -0.111773 -0.821303 28 6 0 6.326433 -0.211324 0.702659 29 6 0 5.194618 0.291287 -1.382632 30 6 0 6.371499 0.245305 -0.622805 31 6 0 7.614124 0.659715 -1.195122 32 1 0 -1.539169 -2.019391 1.023187 33 1 0 -0.350882 1.020550 1.141928 34 1 0 -1.825743 0.413261 1.933565 35 1 0 -0.142110 -2.116930 -1.697049 36 1 0 -1.792074 -2.691358 -1.373487 37 1 0 -0.407295 -3.498350 -0.614843 38 1 0 -1.043317 1.214370 -1.337378 39 1 0 -2.808359 0.031740 -2.530126 40 1 0 -5.993345 -1.417628 0.971685 41 1 0 -5.213280 -0.341966 -3.116036 42 1 0 -3.514931 2.294119 2.278046 43 1 0 3.077213 -1.367813 3.210359 44 1 0 -2.648510 4.514070 -1.136242 45 1 0 5.108008 -0.972544 2.277371 46 1 0 3.076939 -0.078993 -1.400280 47 1 0 7.237932 -0.251470 1.289554 48 1 0 5.229509 0.643804 -2.408116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623874 4.273435 6.295121 0.000000 5 N 5.083536 3.605889 6.202111 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126955 4.786329 7 N 5.943741 4.734909 6.555643 2.780957 1.350842 8 N 7.164160 4.954518 6.384332 4.786940 2.190603 9 N 9.356668 12.831975 15.783014 9.531727 11.033011 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680471 2.958961 6.389108 2.405963 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121492 6.391104 2.807659 5.025572 15 C 1.752094 4.146316 7.832276 3.027809 4.299474 16 C 5.225331 1.353957 3.590743 3.736922 3.469903 17 C 6.255218 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249370 9.971246 4.400670 5.636392 19 C 6.528653 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965250 3.795991 6.095391 4.204368 1.343442 22 C 1.713746 5.999309 10.143448 5.147147 5.862905 23 C 7.489791 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624604 11.129420 5.190158 6.579004 25 C 7.083943 5.361425 6.620437 4.022214 2.088780 26 C 4.709848 8.715526 12.433826 6.560320 7.713679 27 C 4.973598 8.046739 11.068391 4.897747 6.640156 28 C 6.084224 9.988000 13.536794 7.477763 8.723346 29 C 6.292201 9.408162 12.289121 6.065196 7.786629 30 C 6.770533 10.305644 13.477213 7.270506 8.761481 31 C 8.196128 11.695014 14.736590 8.493713 9.994606 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292278 3.891148 7.444420 2.589354 2.073134 34 H 3.408389 2.301766 6.355289 3.353323 2.059409 35 H 4.377547 4.973271 6.953531 2.516183 5.183565 36 H 4.786381 3.942320 5.459470 3.088769 5.175385 37 H 3.819860 4.631929 7.073285 3.839014 5.939217 38 H 5.213677 4.605513 6.405971 0.977034 2.440562 39 H 6.462998 4.493011 4.499416 2.319490 3.869519 40 H 6.929779 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868738 3.415428 6.113241 4.877755 2.132966 43 H 2.449010 6.808228 11.101779 6.192167 6.687867 44 H 8.019498 6.365048 7.119603 4.617957 3.129902 45 H 4.442809 8.692036 12.671437 7.061762 7.970921 46 H 4.898034 7.424187 10.143890 3.962504 5.976689 47 H 6.786612 10.847469 14.530950 8.518966 9.634327 48 H 7.114954 9.884691 12.409019 6.215302 8.084464 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609534 10.634253 12.619144 0.000000 10 C 3.223550 2.977720 4.496188 10.363224 0.000000 11 C 2.493973 4.455579 5.939487 10.043630 1.562500 12 C 3.558388 2.426513 3.608685 10.387104 1.547112 13 C 4.667686 3.429262 4.403600 11.811607 1.535048 14 C 3.024192 5.381472 7.022433 10.093710 2.551651 15 C 1.297229 4.886513 6.488280 8.869277 2.556516 16 C 5.517531 4.309029 4.669800 12.910734 2.578575 17 C 5.497028 3.725156 4.736832 12.209906 2.547212 18 C 1.376750 5.972376 7.734903 6.866381 4.435156 19 C 6.848783 5.234991 5.222381 14.210224 3.868332 20 C 6.832542 4.752536 5.280441 13.565735 3.843193 21 C 6.033061 2.198800 1.322379 12.217589 3.600858 22 C 2.313937 6.467527 7.934239 7.778901 4.814401 23 C 7.394418 5.396466 5.486751 14.486444 4.333887 24 C 2.451910 6.674426 8.569330 5.396371 5.539184 25 C 6.379871 1.324081 1.352869 11.665251 4.125837 26 C 3.741734 7.859440 9.644507 4.833329 6.831509 27 C 2.825746 6.459702 8.534830 4.836368 5.589061 28 C 4.875513 8.708220 10.559759 3.510786 7.926303 29 C 4.210825 7.463993 9.553114 3.513664 6.879902 30 C 5.069505 8.536794 10.523251 2.592375 7.953557 31 C 6.464841 9.663498 11.654142 1.162900 9.269886 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931742 2.727349 4.165240 9.403434 2.158223 34 H 4.035028 3.302301 3.920739 11.067068 2.193609 35 H 2.790005 5.280797 7.162726 9.304269 2.824952 36 H 4.061026 5.508385 6.979657 11.054962 2.766180 37 H 3.260366 6.386676 7.983230 10.143533 3.501704 38 H 3.771067 1.927693 4.060082 9.676657 1.934086 39 H 5.267570 3.577579 4.978972 11.507545 2.704053 40 H 7.580474 6.066832 5.770923 15.048755 4.731674 41 H 7.575997 5.333838 5.874453 13.979523 4.713006 42 H 6.384541 3.228064 2.150396 12.828784 4.008291 43 H 3.357448 7.326758 8.676284 7.751874 5.834319 44 H 7.085311 2.103133 2.148642 11.821497 4.961085 45 H 4.105509 8.282519 9.911879 5.634794 7.129407 46 H 2.441783 5.708275 7.866295 5.657898 4.799454 47 H 5.843154 9.662294 11.438454 3.490120 8.908819 48 H 4.840440 7.591846 9.740650 3.495447 7.202462 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430591 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620228 6.122289 5.429756 22 C 3.914605 4.574179 6.191600 4.755696 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543375 7.039904 5.328388 3.582639 25 C 5.643583 3.476210 4.234974 6.569862 6.144497 26 C 6.169195 6.689517 8.337946 6.600716 4.730886 27 C 5.212648 5.777981 7.045879 5.373698 4.116127 28 C 7.358903 7.810965 9.438495 7.674807 5.977201 29 C 6.574464 7.043220 8.314340 6.644274 5.501768 30 C 7.539533 7.971572 9.434571 7.699986 6.305959 31 C 8.913910 9.291636 10.732736 9.006057 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112286 35 H 2.163328 4.173769 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745174 39 H 3.748194 3.875577 2.128540 3.623738 4.939886 40 H 5.154345 5.089975 3.427464 5.639892 6.465346 41 H 5.621764 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923201 6.399905 5.613216 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035332 7.285576 6.982859 45 H 6.358060 6.877020 8.610100 6.906336 4.863031 46 H 4.554668 5.167827 6.194165 4.613996 3.703124 47 H 8.300481 8.719286 10.425323 8.649501 6.876042 48 H 7.036412 7.468413 8.560271 6.974946 6.131833 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749317 4.310696 6.805445 4.513110 4.996268 22 C 6.654344 7.295805 1.373546 8.005634 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910149 7.797607 1.470274 9.262299 9.166514 25 C 4.891066 4.357389 7.234409 5.566049 5.089741 26 C 9.125711 9.157976 2.511752 10.491469 10.523047 27 C 8.103118 7.571865 2.480184 9.406866 8.945050 28 C 10.318576 10.149672 3.780782 11.677297 11.528208 29 C 9.422740 8.738921 3.760231 10.709526 10.101957 30 C 10.458640 9.968725 4.274034 11.783286 11.343954 31 C 11.803156 11.185469 5.703488 13.113488 12.551172 32 H 2.739083 3.840409 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601886 5.471381 5.750681 34 H 2.892993 4.130120 4.760258 4.172763 5.125797 35 H 4.573131 3.844170 4.086318 5.594150 4.999560 36 H 3.385464 2.992912 5.344236 4.165923 3.840260 37 H 4.555325 4.623508 4.298515 5.515393 5.570461 38 H 4.028241 2.921367 4.919089 5.086809 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673528 4.796428 7.078577 4.364080 5.360504 43 H 7.572299 8.335508 2.219037 8.912430 9.585645 44 H 5.780115 4.911282 7.940749 6.351337 5.550898 45 H 9.253188 9.552983 2.745353 10.620592 10.891499 46 H 7.335042 6.607429 2.664309 8.594655 7.969987 47 H 11.252826 11.181905 4.657736 12.619991 12.558919 48 H 9.759418 8.818155 4.628111 10.992005 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063314 8.846822 0.000000 24 C 7.786015 2.540563 9.801303 0.000000 25 C 2.087619 7.659422 5.630177 7.912487 0.000000 26 C 8.847621 3.033576 11.104909 1.402816 9.047179 27 C 7.918445 3.774905 9.755224 1.402566 7.686485 28 C 9.873886 4.416549 12.207278 2.425100 9.858121 29 C 9.047754 4.958019 10.988543 2.425083 8.621173 30 C 9.970240 5.223012 12.161125 2.803999 9.669418 31 C 11.190917 6.628980 13.430967 4.233473 10.738275 32 H 4.946819 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818872 6.134439 4.615526 3.868703 34 H 2.649753 4.587631 5.116980 6.016638 4.136121 35 H 6.394347 4.860309 5.746446 4.886341 6.514143 36 H 6.149230 5.780916 4.332972 6.391115 6.576132 37 H 7.005728 4.634504 5.942483 5.357875 7.589637 38 H 3.681413 5.662938 5.141184 5.599650 3.149106 39 H 4.699355 7.278291 3.375277 7.419475 4.306506 40 H 5.019331 8.504634 2.161953 9.976476 6.308734 41 H 5.786037 9.433602 2.144037 9.841825 5.563823 42 H 1.081225 6.933369 5.151054 8.175993 3.147224 43 H 7.604790 1.080540 9.817460 2.949981 8.465623 44 H 3.132855 8.480300 6.223481 8.477134 1.081300 45 H 9.022541 2.738776 11.351466 2.164044 9.449628 46 H 7.295141 4.034304 8.845749 2.145321 6.955633 47 H 10.738638 5.079315 13.199936 3.408909 10.783019 48 H 9.356990 5.899337 11.139331 3.408914 8.699851 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135812 8.077099 7.514725 8.391472 33 H 5.711241 4.899738 6.804190 6.136595 6.993261 34 H 7.054651 6.459489 8.268205 7.765148 8.588249 35 H 6.218223 4.678497 7.157652 5.863364 7.011509 36 H 7.681728 6.358341 8.739056 7.596718 8.708125 37 H 6.509749 5.556603 7.608117 6.806782 7.743840 38 H 6.931565 5.233683 7.778660 6.306026 7.511937 39 H 8.809201 7.014399 9.693007 8.088989 9.378341 40 H 11.146726 10.229909 12.381618 11.560005 12.577643 41 H 11.223117 9.490941 12.155841 10.570243 11.864577 42 H 9.169151 8.471495 10.276747 9.657544 10.504955 43 H 2.928296 4.320990 4.264206 5.322743 5.305432 44 H 9.610200 8.099990 10.308273 8.911075 9.992324 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308629 3.266093 0.000000 34 H 9.947890 2.613180 1.780647 0.000000 35 H 8.253536 3.059570 4.236408 4.734749 0.000000 36 H 9.986894 2.501908 4.709841 4.536120 1.776806 37 H 9.053694 2.480242 4.848699 4.879250 1.774771 38 H 8.676356 4.034271 2.581471 3.457316 3.469740 39 H 10.526382 4.294649 4.527794 4.586462 3.524157 40 H 13.934619 4.494936 6.149071 4.652555 6.469011 41 H 13.009057 5.783252 6.605272 6.127336 5.557048 42 H 11.772427 4.907614 3.594990 2.551402 6.828957 43 H 6.640986 5.149686 4.662030 5.370420 5.916745 44 H 10.962717 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844986 5.921244 7.079235 6.683515 46 H 4.601503 5.562984 4.407014 5.949213 3.821457 47 H 2.673087 8.957344 7.696098 9.110809 8.177088 48 H 2.675442 8.042478 6.624615 8.287336 6.081247 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128244 4.679204 2.436521 0.000000 40 H 4.977237 6.168503 6.063164 4.950504 0.000000 41 H 4.501196 6.270264 4.793162 2.503316 4.298257 42 H 6.415365 7.181845 4.510657 5.360609 4.650396 43 H 6.817139 5.595816 6.657954 8.339777 9.342867 44 H 7.260025 8.336293 3.674932 4.696781 7.128557 45 H 7.993386 6.720354 7.462426 9.316087 11.186731 46 H 5.525618 4.944572 4.318941 5.993792 9.470386 47 H 9.725526 8.521647 8.810706 10.751657 13.286371 48 H 7.841964 7.221276 6.389082 8.062061 11.900631 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478927 7.598376 0.000000 44 H 5.837698 4.163681 9.288347 0.000000 45 H 11.662566 9.220964 2.269545 10.095507 0.000000 46 H 8.469988 7.912932 4.787385 7.344843 4.295206 47 H 13.207956 11.094197 4.716704 11.239956 2.456075 48 H 10.513075 10.057281 6.343992 8.869037 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380443732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 970. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2436 727. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 -0.000000615 -0.000000577 2 9 0.000000149 -0.000000830 -0.000000241 3 9 0.000000034 0.000000166 -0.000000165 4 8 0.000000026 0.000000425 0.000000128 5 7 -0.000000182 -0.000000394 0.000000682 6 7 -0.000000005 0.000000192 -0.000000312 7 7 0.000000089 0.000000352 0.000001322 8 7 0.000000107 -0.000000167 0.000001741 9 7 -0.000000150 0.000001029 0.000000172 10 6 0.000000063 -0.000000033 0.000000024 11 6 0.000000117 -0.000000156 -0.000000507 12 6 0.000000008 -0.000000510 0.000000367 13 6 0.000000036 0.000000009 -0.000000013 14 6 0.000000074 0.000000313 -0.000000887 15 6 0.000000151 -0.000000534 -0.000000551 16 6 0.000000017 -0.000000401 -0.000000088 17 6 -0.000000125 0.000000485 -0.000000085 18 6 0.000000092 -0.000000223 -0.000000441 19 6 -0.000000040 -0.000000344 -0.000000305 20 6 -0.000000094 0.000000515 0.000000028 21 6 -0.000000204 -0.000000804 0.000001103 22 6 0.000000146 -0.000000967 -0.000000561 23 6 0.000000079 0.000000130 -0.000000121 24 6 0.000000006 0.000000038 -0.000000332 25 6 -0.000000489 -0.000000409 0.000001133 26 6 0.000000042 -0.000000215 -0.000000343 27 6 -0.000000025 0.000000496 -0.000000091 28 6 0.000000021 0.000000033 -0.000000169 29 6 -0.000000141 0.000000758 -0.000000019 30 6 -0.000000109 0.000000531 -0.000000041 31 6 0.000000105 0.000000867 -0.000000013 32 1 0.000000089 -0.000000451 -0.000000642 33 1 -0.000000020 -0.000000457 0.000000430 34 1 0.000000006 -0.000000835 0.000000272 35 1 0.000000057 0.000000615 -0.000000750 36 1 0.000000083 0.000000406 -0.000000914 37 1 0.000000153 0.000000212 -0.000001242 38 1 -0.000000082 0.000000451 0.000000505 39 1 -0.000000083 0.000000776 0.000000135 40 1 0.000000117 -0.000000661 -0.000000304 41 1 -0.000000058 0.000000882 0.000000081 42 1 -0.000000094 -0.000001025 0.000001025 43 1 0.000000178 -0.000001053 -0.000000548 44 1 -0.000000267 0.000000298 0.000001791 45 1 0.000000124 -0.000000614 -0.000000460 46 1 -0.000000026 0.000000685 -0.000000079 47 1 0.000000081 -0.000000130 -0.000000257 48 1 -0.000000099 0.000001164 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001791 RMS 0.000000502 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 0.000000050 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 2.86D-11 DEPred=-8.99D-12 R=-3.19D+00 Trust test=-3.19D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-6.12280752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R40 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 0.00000 0.00000 0.00000 0.00000 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2.10735 A59 2.25229 -0.00000 0.00000 -0.00000 -0.00000 2.25229 A60 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A61 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A62 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A63 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A64 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 A66 2.00425 0.00000 0.00000 -0.00000 -0.00000 2.00425 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15646 -0.00000 0.00000 -0.00000 -0.00000 2.15646 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A71 2.07318 -0.00000 0.00000 0.00000 0.00000 2.07318 A72 2.10899 0.00000 0.00000 -0.00000 -0.00000 2.10899 A73 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 A74 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A75 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.09011 0.00000 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3.13193 D84 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00892 D85 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13419 -0.00000 0.00000 0.00000 0.00000 -3.13419 D87 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00174 0.00000 0.00000 0.00000 0.00000 0.00175 D89 -3.03677 0.00000 0.00000 0.00003 0.00003 -3.03674 D90 0.10564 0.00000 0.00000 0.00003 0.00003 0.10567 D91 0.11070 0.00000 0.00000 0.00003 0.00003 0.11073 D92 -3.03007 0.00000 0.00000 0.00003 0.00003 -3.03004 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D98 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D99 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D100 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13571 -0.00000 0.00000 0.00000 0.00000 -3.13571 D102 0.01445 0.00000 0.00000 0.00000 0.00000 0.01445 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12796 0.00000 0.00000 0.00000 0.00000 -3.12796 D105 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D106 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D107 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D108 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D109 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D110 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D111 3.13071 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D112 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D115 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D120 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D121 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.123908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735708 2.573466 2 9 0 -3.567712 -1.080796 1.756225 3 9 0 -7.015167 -1.102657 -1.407326 4 8 0 -0.869541 0.254830 -1.276633 5 7 0 -2.101411 2.039943 0.701047 6 7 0 1.542115 -1.029967 0.243580 7 7 0 -1.792104 2.733221 -0.416302 8 7 0 -3.458181 3.759796 0.705524 9 7 0 8.625533 0.996981 -1.659490 10 6 0 -1.554068 -0.222830 -0.148143 11 6 0 -0.890935 -1.577609 0.259579 12 6 0 -1.412763 0.801644 1.002526 13 6 0 -3.035296 -0.462276 -0.472182 14 6 0 -0.803686 -2.531199 -0.935088 15 6 0 0.471256 -1.400488 0.875067 16 6 0 -3.968249 -0.876542 0.479099 17 6 0 -3.517116 -0.278019 -1.770391 18 6 0 2.642940 -0.980767 1.068930 19 6 0 -5.306171 -1.098199 0.197464 20 6 0 -4.851313 -0.488167 -2.104645 21 6 0 -3.097130 2.664165 1.351991 22 6 0 2.394493 -1.330953 2.373642 23 6 0 -5.726276 -0.895032 -1.109080 24 6 0 3.935802 -0.567073 0.504067 25 6 0 -2.635846 3.752547 -0.368705 26 6 0 5.120711 -0.612741 1.253599 27 6 0 3.993188 -0.111737 -0.821290 28 6 0 6.326438 -0.211356 0.702649 29 6 0 5.194611 0.291323 -1.382619 30 6 0 6.371498 0.245308 -0.622802 31 6 0 7.614123 0.659718 -1.195120 32 1 0 -1.539169 -2.019389 1.023191 33 1 0 -0.350882 1.020551 1.141926 34 1 0 -1.825745 0.413265 1.933562 35 1 0 -0.142109 -2.116935 -1.697044 36 1 0 -1.792073 -2.691363 -1.373481 37 1 0 -0.407293 -3.498352 -0.614834 38 1 0 -1.043314 1.214365 -1.337382 39 1 0 -2.808361 0.031734 -2.530127 40 1 0 -5.993343 -1.417629 0.971691 41 1 0 -5.213283 -0.341973 -3.116033 42 1 0 -3.514930 2.294128 2.278038 43 1 0 3.077213 -1.367805 3.210363 44 1 0 -2.648507 4.514065 -1.136260 45 1 0 5.108018 -0.972608 2.277350 46 1 0 3.076928 -0.078933 -1.400259 47 1 0 7.237943 -0.251530 1.289536 48 1 0 5.229498 0.643866 -2.408093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434417 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623872 4.273435 6.295123 0.000000 5 N 5.083531 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329260 8.715380 3.126953 4.786325 7 N 5.943735 4.734911 6.555645 2.780956 1.350842 8 N 7.164154 4.954523 6.384336 4.786940 2.190602 9 N 9.356668 12.831972 15.783015 9.531726 11.033007 10 C 3.868397 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680466 2.958960 6.389106 2.405964 1.448624 13 C 5.015974 2.373148 4.138111 2.419065 2.917140 14 C 3.915307 4.121490 6.391106 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027808 4.299472 16 C 5.225327 1.353957 3.590743 3.736923 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249366 9.971245 4.400669 5.636390 19 C 6.528649 2.335011 2.344363 4.866964 4.513537 20 C 7.397161 4.111588 2.355019 4.134267 4.671746 21 C 5.965244 3.795996 6.095391 4.204368 1.343442 22 C 1.713746 5.999306 10.143448 5.147147 5.862906 23 C 7.489789 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624601 11.129420 5.190157 6.579003 25 C 7.083938 5.361427 6.620437 4.022212 2.088780 26 C 4.709848 8.715527 12.433828 6.560325 7.713695 27 C 4.973597 8.046730 11.068389 4.897738 6.640134 28 C 6.084225 9.988001 13.536796 7.477767 8.723359 29 C 6.292200 9.408154 12.289120 6.065188 7.786609 30 C 6.770532 10.305640 13.477214 7.270504 8.761477 31 C 8.196128 11.695010 14.736591 8.493711 9.994602 32 H 2.772039 2.352293 6.060888 3.302977 4.110726 33 H 3.292272 3.891146 7.444420 2.589355 2.073134 34 H 3.408386 2.301763 6.355285 3.353323 2.059409 35 H 4.377549 4.973269 6.953533 2.516181 5.183564 36 H 4.786382 3.942319 5.459473 3.088769 5.175385 37 H 3.819863 4.631927 7.073287 3.839013 5.939216 38 H 5.213673 4.605514 6.405974 0.977035 2.440562 39 H 6.462998 4.493011 4.499415 2.319493 3.869518 40 H 6.929774 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754752 5.470592 42 H 5.868733 3.415433 6.113241 4.877756 2.132966 43 H 2.449011 6.808225 11.101778 6.192167 6.687866 44 H 8.019493 6.365051 7.119604 4.617955 3.129902 45 H 4.442810 8.692041 12.671439 7.061771 7.970951 46 H 4.898033 7.424174 10.143887 3.962486 5.976647 47 H 6.786613 10.847472 14.530954 8.518973 9.634350 48 H 7.114954 9.884681 12.409017 6.215290 8.084430 6 7 8 9 10 6 N 0.000000 7 N 5.070902 0.000000 8 N 6.939610 2.255696 0.000000 9 N 7.609534 10.634247 12.619135 0.000000 10 C 3.223548 2.977719 4.496188 10.363223 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558385 2.426513 3.608685 10.387102 1.547111 13 C 4.667684 3.429264 4.403603 11.811607 1.535048 14 C 3.024193 5.381471 7.022434 10.093711 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517529 4.309031 4.669805 12.910733 2.578574 17 C 5.497028 3.725156 4.736832 12.209908 2.547213 18 C 1.376749 5.972373 7.734900 6.866381 4.435156 19 C 6.848781 5.234994 5.222386 14.210223 3.868332 20 C 6.832542 4.752537 5.280442 13.565737 3.843193 21 C 6.033057 2.198800 1.322379 12.217583 3.600859 22 C 2.313937 6.467526 7.934238 7.778901 4.814401 23 C 7.394417 5.396468 5.486754 14.486445 4.333887 24 C 2.451910 6.674423 8.569327 5.396371 5.539183 25 C 6.379866 1.324081 1.352869 11.665245 4.125835 26 C 3.741733 7.859456 9.644524 4.833329 6.831514 27 C 2.825748 6.459675 8.534801 4.836368 5.589053 28 C 4.875512 8.708232 10.559774 3.510786 7.926307 29 C 4.210826 7.463968 9.553086 3.513664 6.879895 30 C 5.069505 8.536788 10.523244 2.592375 7.953556 31 C 6.464841 9.663492 11.654134 1.162900 9.269885 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931738 2.727349 4.165239 9.403431 2.158223 34 H 4.035027 3.302301 3.920739 11.067067 2.193609 35 H 2.790006 5.280795 7.162725 9.304270 2.824952 36 H 4.061026 5.508385 6.979658 11.054963 2.766180 37 H 3.260367 6.386675 7.983231 10.143534 3.501704 38 H 3.771063 1.927692 4.060082 9.676653 1.934087 39 H 5.267571 3.577579 4.978972 11.507548 2.704054 40 H 7.580472 6.066835 5.770929 15.048753 4.731673 41 H 7.575998 5.333839 5.874453 13.979526 4.713006 42 H 6.384538 3.228064 2.150396 12.828778 4.008293 43 H 3.357448 7.326756 8.676282 7.751873 5.834319 44 H 7.085306 2.103133 2.148642 11.821490 4.961084 45 H 4.105506 8.282549 9.911915 5.634794 7.129416 46 H 2.441786 5.708227 7.866245 5.657898 4.799440 47 H 5.843153 9.662317 11.438482 3.490121 8.908826 48 H 4.840442 7.591807 9.740605 3.495447 7.202451 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078118 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487818 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674172 4.430590 5.906456 4.277752 2.220352 19 C 4.441621 4.406377 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682428 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574180 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543374 7.039904 5.328387 3.582639 25 C 5.643582 3.476210 4.234973 6.569860 6.144495 26 C 6.169193 6.689530 8.337950 6.600706 4.730884 27 C 5.212650 5.777965 7.045873 5.373709 4.116128 28 C 7.358902 7.810975 9.438498 7.674798 5.977200 29 C 6.574466 7.043205 8.314335 6.644283 5.501769 30 C 7.539533 7.971570 9.434571 7.699986 6.305959 31 C 8.913910 9.291634 10.732736 9.006058 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745172 39 H 3.748196 3.875577 2.128540 3.623741 4.939888 40 H 5.154344 5.089973 3.427464 5.639892 6.465343 41 H 5.621765 5.719645 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613215 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285573 6.982857 45 H 6.358055 6.877044 8.610106 6.906317 4.863029 46 H 4.554671 5.167796 6.194155 4.614018 3.703126 47 H 8.300479 8.719304 10.425329 8.649488 6.876041 48 H 7.036415 7.468390 8.560264 6.974962 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749319 4.310696 6.805443 4.513112 4.996267 22 C 6.654342 7.295806 1.373546 8.005632 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797608 1.470274 9.262298 9.166515 25 C 4.891067 4.357386 7.234407 5.566050 5.089738 26 C 9.125713 9.157980 2.511752 10.491471 10.523050 27 C 8.103112 7.571862 2.480184 9.406861 8.945049 28 C 10.318577 10.149676 3.780782 11.677298 11.528211 29 C 9.422734 8.738919 3.760231 10.709522 10.101957 30 C 10.458638 9.968727 4.274034 11.783285 11.343956 31 C 11.803154 11.185471 5.703488 13.113488 12.551174 32 H 2.739081 3.840409 4.309393 3.964936 4.806069 33 H 4.138073 4.493651 3.601885 5.471380 5.750681 34 H 2.892990 4.130118 4.760259 4.172760 5.125794 35 H 4.573130 3.844172 4.086317 5.594150 4.999562 36 H 3.385464 2.992915 5.344235 4.165924 3.840263 37 H 4.555325 4.623510 4.298514 5.515393 5.570463 38 H 4.028243 2.921369 4.919087 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153235 3.866448 8.647871 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673531 4.796427 7.078576 4.364083 5.360503 43 H 7.572297 8.335509 2.219036 8.912428 9.585645 44 H 5.780117 4.911280 7.940747 6.351339 5.550896 45 H 9.253193 9.552989 2.745352 10.620595 10.891504 46 H 7.335032 6.607423 2.664310 8.594647 7.969984 47 H 11.252830 11.181911 4.657736 12.619994 12.558924 48 H 9.759410 8.818151 4.628111 10.991999 10.148711 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786013 2.540563 9.801303 0.000000 25 C 2.087619 7.659422 5.630177 7.912484 0.000000 26 C 8.847638 3.033577 11.104912 1.402816 9.047198 27 C 7.918421 3.774904 9.755221 1.402566 7.686457 28 C 9.873900 4.416549 12.207280 2.425100 9.858137 29 C 9.047731 4.958017 10.988541 2.425083 8.621146 30 C 9.970235 5.223011 12.161125 2.803999 9.669413 31 C 11.190912 6.628979 13.430967 4.233473 10.738269 32 H 4.946819 4.215609 4.831420 5.688060 6.037823 33 H 3.207408 3.818871 6.134438 4.615525 3.868704 34 H 2.649754 4.587633 5.116976 6.016639 4.136121 35 H 6.394347 4.860308 5.746448 4.886340 6.514140 36 H 6.149231 5.780915 4.332974 6.391115 6.576131 37 H 7.005728 4.634502 5.942485 5.357874 7.589635 38 H 3.681413 5.662937 5.141187 5.599648 3.149104 39 H 4.699353 7.278293 3.375277 7.419477 4.306502 40 H 5.019334 8.504632 2.161953 9.976474 6.308736 41 H 5.786035 9.433603 2.144037 9.841827 5.563819 42 H 1.081225 6.933370 5.151054 8.175992 3.147224 43 H 7.604790 1.080540 9.817460 2.949980 8.465623 44 H 3.132856 8.480300 6.223481 8.477131 1.081300 45 H 9.022575 2.738778 11.351469 2.164044 9.449663 46 H 7.295098 4.034303 8.845744 2.145321 6.955583 47 H 10.738664 5.079316 13.199940 3.408909 10.783047 48 H 9.356953 5.899335 11.139327 3.408914 8.699807 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788615 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810709 6.135814 8.077098 7.514726 8.391472 33 H 5.711256 4.899718 6.804202 6.136579 6.993259 34 H 7.054665 6.459475 8.268216 7.765136 8.588248 35 H 6.218213 4.678509 7.157643 5.863374 7.011509 36 H 7.681719 6.358351 8.739049 7.596727 8.708125 37 H 6.509733 5.556619 7.608104 6.806796 7.743840 38 H 6.931573 5.233666 7.778667 6.306011 7.511933 39 H 8.809207 7.014398 9.693013 8.088988 9.378343 40 H 11.146726 10.229903 12.381618 11.560000 12.577641 41 H 11.223121 9.490941 12.155845 10.570244 11.864580 42 H 9.169169 8.471473 10.276761 9.657522 10.504951 43 H 2.928298 4.320988 4.264207 5.322740 5.305431 44 H 9.610219 8.099961 10.308290 8.911046 9.992318 45 H 1.085234 3.403750 2.131604 3.873034 3.389777 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308628 3.266092 0.000000 34 H 9.947889 2.613179 1.780647 0.000000 35 H 8.253536 3.059570 4.236407 4.734748 0.000000 36 H 9.986895 2.501909 4.709841 4.536119 1.776806 37 H 9.053695 2.480242 4.848697 4.879249 1.774771 38 H 8.676353 4.034271 2.581471 3.457317 3.469739 39 H 10.526385 4.294650 4.527796 4.586461 3.524160 40 H 13.934617 4.494933 6.149069 4.652551 6.469011 41 H 13.009060 5.783252 6.605272 6.127333 5.557052 42 H 11.772423 4.907616 3.594989 2.551402 6.828958 43 H 6.640984 5.149686 4.662029 5.370422 5.916745 44 H 10.962711 6.969926 4.761707 5.188189 7.111024 45 H 4.582914 6.844981 5.921272 7.079259 6.683497 46 H 4.601503 5.562987 4.406977 5.949187 3.821483 47 H 2.673088 8.957341 7.696119 9.110827 8.177075 48 H 2.675442 8.042481 6.624588 8.287316 6.081264 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128246 4.679207 2.436524 0.000000 40 H 4.977238 6.168502 6.063167 4.950504 0.000000 41 H 4.501199 6.270268 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510658 5.360608 4.650399 43 H 6.817138 5.595815 6.657952 8.339779 9.342864 44 H 7.260023 8.336291 3.674930 4.696777 7.128560 45 H 7.993369 6.720326 7.462442 9.316094 11.186733 46 H 5.525638 4.944604 4.318908 5.993787 9.470378 47 H 9.725514 8.521626 8.810719 10.751664 13.286373 48 H 7.841979 7.221299 6.389058 8.062058 11.900624 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478928 7.598376 0.000000 44 H 5.837695 4.163681 9.288347 0.000000 45 H 11.662570 9.220998 2.269551 10.095544 0.000000 46 H 8.469986 7.912893 4.787381 7.344789 4.295206 47 H 13.207961 11.094223 4.716706 11.239985 2.456076 48 H 10.513075 10.057246 6.343989 8.868989 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0383583958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3539. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3502 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3539. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1451 731. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000267 -0.000001231 -0.000000662 2 9 0.000000048 -0.000000831 -0.000000283 3 9 -0.000000018 0.000000158 -0.000000173 4 8 -0.000000131 0.000000417 0.000000176 5 7 0.000000029 -0.000000377 0.000001036 6 7 0.000000147 -0.000000218 -0.000000458 7 7 -0.000000402 -0.000000230 0.000000872 8 7 -0.000000447 -0.000000699 0.000001285 9 7 -0.000000060 0.000001049 0.000000141 10 6 -0.000000066 -0.000000023 -0.000000021 11 6 0.000000031 -0.000000126 -0.000000534 12 6 -0.000000049 -0.000000377 0.000000378 13 6 -0.000000027 0.000000026 -0.000000083 14 6 0.000000122 0.000000287 -0.000000861 15 6 0.000000030 -0.000000070 -0.000000436 16 6 0.000000086 -0.000000359 -0.000000256 17 6 0.000000048 0.000000456 0.000000163 18 6 0.000000049 -0.000000320 -0.000000376 19 6 0.000000166 -0.000000343 -0.000000112 20 6 0.000000014 0.000000542 -0.000000040 21 6 0.000000012 -0.000000509 0.000001091 22 6 0.000000123 -0.000000534 -0.000000500 23 6 -0.000000065 0.000000107 -0.000000146 24 6 0.000000076 -0.000000024 -0.000000235 25 6 0.000000059 0.000000432 0.000001858 26 6 0.000000057 -0.000000204 -0.000000352 27 6 -0.000000024 0.000000492 -0.000000119 28 6 0.000000028 0.000000059 -0.000000234 29 6 -0.000000013 0.000000773 -0.000000014 30 6 -0.000000006 0.000000544 -0.000000049 31 6 -0.000000180 0.000000792 0.000000101 32 1 0.000000162 -0.000000465 -0.000000684 33 1 -0.000000023 -0.000000429 0.000000414 34 1 0.000000057 -0.000000782 0.000000210 35 1 0.000000050 0.000000615 -0.000000732 36 1 0.000000098 0.000000419 -0.000000894 37 1 0.000000154 0.000000190 -0.000001239 38 1 -0.000000127 0.000000420 0.000000521 39 1 -0.000000075 0.000000799 0.000000119 40 1 0.000000069 -0.000000665 -0.000000326 41 1 -0.000000098 0.000000883 0.000000036 42 1 -0.000000016 -0.000001018 0.000000946 43 1 0.000000129 -0.000001010 -0.000000567 44 1 -0.000000257 0.000000259 0.000001765 45 1 0.000000101 -0.000000558 -0.000000480 46 1 -0.000000050 0.000000651 -0.000000087 47 1 0.000000021 -0.000000100 -0.000000281 48 1 -0.000000102 0.000001134 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001858 RMS 0.000000501 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 0.000000050 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 2.59D-11 DEPred=-1.12D-11 R=-2.31D+00 Trust test=-2.31D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-6.08705030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 -0.00000 0.00000 -0.00000 -0.00000 1.87282 A3 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A5 2.27665 0.00000 0.00000 0.00000 0.00000 2.27665 A6 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 A7 1.79205 0.00000 0.00000 0.00000 0.00000 1.79205 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87326 0.00000 0.00000 0.00000 0.00000 1.87326 A10 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A11 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 A12 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A13 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A14 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A15 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A16 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.91853 -0.00000 0.00000 -0.00000 -0.00000 1.91853 A19 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A20 1.87353 0.00000 0.00000 -0.00000 -0.00000 1.87353 A21 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A22 1.89352 -0.00000 0.00000 -0.00000 -0.00000 1.89352 A23 1.87781 -0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A25 1.94413 -0.00000 0.00000 0.00000 0.00000 1.94413 A26 1.90759 0.00000 0.00000 -0.00000 -0.00000 1.90759 A27 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A28 2.10414 -0.00000 0.00000 -0.00000 -0.00000 2.10414 A29 2.02876 0.00000 0.00000 -0.00000 -0.00000 2.02876 A30 1.92098 -0.00000 0.00000 0.00000 0.00000 1.92098 A31 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A32 1.92100 0.00000 0.00000 -0.00000 -0.00000 1.92100 A33 1.90066 0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A35 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A36 1.98156 -0.00000 0.00000 -0.00000 -0.00000 1.98156 A37 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A38 2.19150 0.00000 0.00000 0.00000 0.00000 2.19150 A39 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A40 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 A41 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A42 2.13419 0.00000 0.00000 0.00000 0.00000 2.13419 A43 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05265 A44 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A45 1.99952 0.00000 0.00000 -0.00000 -0.00000 1.99952 A46 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A47 2.20897 -0.00000 0.00000 0.00000 0.00000 2.20897 A48 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A49 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A50 2.12248 -0.00000 0.00000 -0.00000 -0.00000 2.12248 A51 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A52 2.12223 0.00000 0.00000 0.00000 0.00000 2.12223 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A58 2.10735 -0.00000 0.00000 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0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.057791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741265 -1.735721 2.573461 2 9 0 -3.567715 -1.080797 1.756223 3 9 0 -7.015166 -1.102652 -1.407331 4 8 0 -0.869542 0.254834 -1.276631 5 7 0 -2.101411 2.039942 0.701054 6 7 0 1.542116 -1.029970 0.243577 7 7 0 -1.792106 2.733223 -0.416294 8 7 0 -3.458184 3.759793 0.705536 9 7 0 8.625534 0.996979 -1.659492 10 6 0 -1.554068 -0.222829 -0.148142 11 6 0 -0.890935 -1.577609 0.259576 12 6 0 -1.412762 0.801642 1.002530 13 6 0 -3.035296 -0.462273 -0.472182 14 6 0 -0.803687 -2.531197 -0.935094 15 6 0 0.471256 -1.400491 0.875064 16 6 0 -3.968251 -0.876541 0.479097 17 6 0 -3.517114 -0.278014 -1.770391 18 6 0 2.642941 -0.980770 1.068928 19 6 0 -5.306172 -1.098197 0.197460 20 6 0 -4.851311 -0.488162 -2.104647 21 6 0 -3.097131 2.664161 1.352000 22 6 0 2.394493 -1.330958 2.373639 23 6 0 -5.726275 -0.895028 -1.109084 24 6 0 3.935803 -0.567074 0.504065 25 6 0 -2.635847 3.752550 -0.368691 26 6 0 5.120706 -0.612710 1.253608 27 6 0 3.993194 -0.111770 -0.821302 28 6 0 6.326433 -0.211326 0.702658 29 6 0 5.194617 0.291291 -1.382631 30 6 0 6.371499 0.245306 -0.622804 31 6 0 7.614124 0.659716 -1.195122 32 1 0 -1.539169 -2.019391 1.023187 33 1 0 -0.350882 1.020550 1.141928 34 1 0 -1.825743 0.413261 1.933565 35 1 0 -0.142110 -2.116931 -1.697048 36 1 0 -1.792074 -2.691358 -1.373487 37 1 0 -0.407295 -3.498350 -0.614842 38 1 0 -1.043317 1.214369 -1.337378 39 1 0 -2.808359 0.031739 -2.530126 40 1 0 -5.993345 -1.417627 0.971686 41 1 0 -5.213280 -0.341967 -3.116035 42 1 0 -3.514930 2.294120 2.278045 43 1 0 3.077213 -1.367813 3.210359 44 1 0 -2.648509 4.514070 -1.136244 45 1 0 5.108009 -0.972550 2.277369 46 1 0 3.076938 -0.078989 -1.400279 47 1 0 7.237933 -0.251474 1.289553 48 1 0 5.229508 0.643809 -2.408114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434423 0.000000 3 F 8.741264 4.679046 0.000000 4 O 4.623874 4.273435 6.295121 0.000000 5 N 5.083537 3.605889 6.202111 2.935192 0.000000 6 N 2.562773 5.329264 8.715381 3.126955 4.786328 7 N 5.943741 4.734909 6.555643 2.780957 1.350842 8 N 7.164160 4.954518 6.384333 4.786940 2.190603 9 N 9.356668 12.831975 15.783014 9.531727 11.033010 10 C 3.868399 2.901291 5.673028 1.403647 2.478074 11 C 2.836043 3.106755 6.364776 2.391284 3.840161 12 C 3.680472 2.958961 6.389108 2.405964 1.448624 13 C 5.015976 2.373148 4.138111 2.419064 2.917140 14 C 3.915305 4.121492 6.391104 2.807659 5.025572 15 C 1.752094 4.146316 7.832276 3.027809 4.299474 16 C 5.225331 1.353957 3.590743 3.736922 3.469903 17 C 6.255218 3.617185 3.612230 2.745426 3.672217 18 C 2.539673 6.249370 9.971246 4.400670 5.636391 19 C 6.528652 2.335011 2.344363 4.866962 4.513537 20 C 7.397162 4.111588 2.355019 4.134265 4.671747 21 C 5.965250 3.795991 6.095391 4.204368 1.343442 22 C 1.713746 5.999309 10.143448 5.147147 5.862905 23 C 7.489791 3.592197 1.339141 4.993807 5.003028 24 C 3.981608 7.624604 11.129420 5.190158 6.579004 25 C 7.083944 5.361425 6.620438 4.022214 2.088780 26 C 4.709848 8.715526 12.433826 6.560321 7.713680 27 C 4.973597 8.046738 11.068391 4.897747 6.640154 28 C 6.084224 9.988000 13.536794 7.477763 8.723346 29 C 6.292200 9.408161 12.289121 6.065195 7.786627 30 C 6.770533 10.305644 13.477213 7.270505 8.761480 31 C 8.196128 11.695013 14.736590 8.493712 9.994605 32 H 2.772038 2.352297 6.060889 3.302977 4.110726 33 H 3.292279 3.891148 7.444420 2.589354 2.073134 34 H 3.408390 2.301766 6.355289 3.353323 2.059409 35 H 4.377547 4.973271 6.953531 2.516183 5.183565 36 H 4.786381 3.942321 5.459470 3.088769 5.175385 37 H 3.819860 4.631929 7.073285 3.839014 5.939217 38 H 5.213677 4.605513 6.405971 0.977034 2.440562 39 H 6.462998 4.493011 4.499416 2.319490 3.869519 40 H 6.929779 2.571504 2.608266 5.839984 5.212981 41 H 8.352815 5.195446 2.597134 4.754750 5.470593 42 H 5.868738 3.415428 6.113241 4.877755 2.132966 43 H 2.449010 6.808227 11.101779 6.192167 6.687866 44 H 8.019499 6.365048 7.119604 4.617957 3.129902 45 H 4.442809 8.692036 12.671437 7.061763 7.970923 46 H 4.898034 7.424186 10.143890 3.962503 5.976685 47 H 6.786612 10.847469 14.530951 8.518967 9.634328 48 H 7.114954 9.884690 12.409019 6.215301 8.084460 6 7 8 9 10 6 N 0.000000 7 N 5.070907 0.000000 8 N 6.939614 2.255696 0.000000 9 N 7.609534 10.634252 12.619142 0.000000 10 C 3.223550 2.977720 4.496188 10.363224 0.000000 11 C 2.493973 4.455579 5.939487 10.043631 1.562500 12 C 3.558387 2.426513 3.608685 10.387103 1.547112 13 C 4.667686 3.429263 4.403601 11.811607 1.535048 14 C 3.024192 5.381472 7.022433 10.093711 2.551651 15 C 1.297229 4.886513 6.488280 8.869277 2.556516 16 C 5.517531 4.309029 4.669801 12.910734 2.578575 17 C 5.497028 3.725156 4.736832 12.209906 2.547212 18 C 1.376750 5.972376 7.734903 6.866381 4.435156 19 C 6.848783 5.234991 5.222381 14.210224 3.868332 20 C 6.832542 4.752536 5.280441 13.565735 3.843193 21 C 6.033060 2.198800 1.322379 12.217588 3.600858 22 C 2.313937 6.467527 7.934239 7.778901 4.814401 23 C 7.394418 5.396466 5.486751 14.486444 4.333887 24 C 2.451910 6.674426 8.569330 5.396371 5.539184 25 C 6.379871 1.324081 1.352869 11.665249 4.125837 26 C 3.741734 7.859441 9.644508 4.833329 6.831509 27 C 2.825746 6.459699 8.534827 4.836369 5.589060 28 C 4.875513 8.708220 10.559760 3.510786 7.926303 29 C 4.210825 7.463990 9.553111 3.513664 6.879901 30 C 5.069505 8.536793 10.523249 2.592375 7.953557 31 C 6.464841 9.663496 11.654140 1.162900 9.269886 32 H 3.328823 4.972265 6.097744 10.936930 2.144730 33 H 2.931741 2.727349 4.165240 9.403433 2.158223 34 H 4.035028 3.302301 3.920739 11.067067 2.193609 35 H 2.790005 5.280797 7.162726 9.304269 2.824952 36 H 4.061026 5.508385 6.979657 11.054962 2.766180 37 H 3.260366 6.386676 7.983230 10.143534 3.501704 38 H 3.771067 1.927693 4.060082 9.676657 1.934087 39 H 5.267570 3.577579 4.978972 11.507545 2.704053 40 H 7.580474 6.066832 5.770923 15.048755 4.731674 41 H 7.575997 5.333838 5.874453 13.979524 4.713006 42 H 6.384540 3.228064 2.150396 12.828782 4.008291 43 H 3.357448 7.326758 8.676284 7.751874 5.834319 44 H 7.085311 2.103133 2.148642 11.821496 4.961085 45 H 4.105508 8.282521 9.911881 5.634794 7.129407 46 H 2.441783 5.708270 7.866290 5.657899 4.799453 47 H 5.843154 9.662295 11.438456 3.490120 8.908820 48 H 4.840440 7.591842 9.740645 3.495447 7.202461 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530785 0.000000 14 C 1.531071 3.902970 3.078117 0.000000 15 C 1.505245 2.900890 3.871851 2.486091 0.000000 16 C 3.163788 3.101742 1.395333 3.840870 4.487821 17 C 3.564622 3.644591 1.396942 3.624533 4.915840 18 C 3.674173 4.430590 5.906456 4.277753 2.220352 19 C 4.441622 4.406378 2.451469 4.858861 5.824878 20 C 4.739307 4.810589 2.442033 4.682425 6.167718 21 C 4.904416 2.535390 3.620228 6.122289 5.429756 22 C 3.914605 4.574179 6.191600 4.755696 2.439139 23 C 5.071455 5.093525 2.798980 5.190298 6.527000 24 C 4.937444 5.543374 7.039904 5.328388 3.582639 25 C 5.643583 3.476210 4.234974 6.569862 6.144497 26 C 6.169195 6.689517 8.337946 6.600715 4.730886 27 C 5.212648 5.777979 7.045878 5.373700 4.116127 28 C 7.358903 7.810965 9.438495 7.674806 5.977201 29 C 6.574464 7.043218 8.314340 6.644275 5.501768 30 C 7.539533 7.971571 9.434571 7.699986 6.305959 31 C 8.913910 9.291635 10.732736 9.006058 7.716908 32 H 1.094751 2.823939 2.626621 2.153542 2.108741 33 H 2.796539 1.093134 3.465572 4.139318 2.570713 34 H 2.763995 1.090055 2.831466 4.235993 3.112286 35 H 2.163328 4.173769 3.550875 1.090814 2.739574 36 H 2.172414 4.241507 2.706800 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220036 2.404580 2.743661 3.774721 3.745174 39 H 3.748194 3.875577 2.128540 3.623738 4.939887 40 H 5.154345 5.089975 3.427464 5.639892 6.465345 41 H 5.621764 5.719646 3.427543 5.384584 7.025902 42 H 5.094100 2.876376 3.923201 6.399905 5.613216 43 H 4.949479 5.453524 7.193322 5.796519 3.499384 44 H 6.491990 4.459096 5.035333 7.285576 6.982859 45 H 6.358059 6.877022 8.610100 6.906334 4.863031 46 H 4.554668 5.167824 6.194164 4.613998 3.703124 47 H 8.300481 8.719287 10.425324 8.649500 6.876042 48 H 7.036412 7.468411 8.560271 6.974948 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638269 6.819228 0.000000 19 C 1.385093 2.783140 7.997602 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749317 4.310697 6.805444 4.513110 4.996268 22 C 6.654344 7.295805 1.373546 8.005633 8.559616 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910148 7.797607 1.470274 9.262299 9.166514 25 C 4.891066 4.357389 7.234409 5.566050 5.089741 26 C 9.125711 9.157976 2.511752 10.491469 10.523047 27 C 8.103117 7.571865 2.480184 9.406865 8.945050 28 C 10.318576 10.149672 3.780782 11.677297 11.528208 29 C 9.422739 8.738921 3.760231 10.709526 10.101957 30 C 10.458640 9.968725 4.274034 11.783286 11.343955 31 C 11.803156 11.185469 5.703488 13.113488 12.551172 32 H 2.739083 3.840408 4.309393 3.964938 4.806069 33 H 4.138074 4.493651 3.601886 5.471381 5.750681 34 H 2.892993 4.130120 4.760258 4.172763 5.125797 35 H 4.573131 3.844170 4.086318 5.594150 4.999560 36 H 3.385464 2.992912 5.344236 4.165923 3.840260 37 H 4.555325 4.623508 4.298515 5.515393 5.570461 38 H 4.028242 2.921367 4.919089 5.086809 4.241243 39 H 3.350485 1.084195 6.610222 3.867241 2.150578 40 H 2.153236 3.866448 8.647874 1.083359 3.410568 41 H 3.841984 2.166063 8.924248 3.399966 1.084112 42 H 3.673528 4.796428 7.078577 4.364080 5.360504 43 H 7.572298 8.335508 2.219037 8.912429 9.585645 44 H 5.780115 4.911282 7.940749 6.351337 5.550898 45 H 9.253188 9.552983 2.745352 10.620592 10.891500 46 H 7.335041 6.607429 2.664309 8.594654 7.969987 47 H 11.252826 11.181905 4.657736 12.619991 12.558919 48 H 9.759417 8.818155 4.628111 10.992004 10.148713 21 22 23 24 25 21 C 0.000000 22 C 6.867507 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786015 2.540563 9.801303 0.000000 25 C 2.087619 7.659422 5.630178 7.912486 0.000000 26 C 8.847622 3.033576 11.104910 1.402816 9.047180 27 C 7.918443 3.774905 9.755224 1.402566 7.686482 28 C 9.873886 4.416549 12.207278 2.425100 9.858122 29 C 9.047751 4.958019 10.988543 2.425083 8.621170 30 C 9.970239 5.223012 12.161125 2.803999 9.669417 31 C 11.190916 6.628980 13.430967 4.233473 10.738273 32 H 4.946819 4.215609 4.831421 5.688060 6.037824 33 H 3.207409 3.818872 6.134439 4.615526 3.868703 34 H 2.649754 4.587631 5.116980 6.016638 4.136121 35 H 6.394347 4.860309 5.746446 4.886341 6.514143 36 H 6.149230 5.780915 4.332972 6.391115 6.576132 37 H 7.005728 4.634504 5.942483 5.357876 7.589637 38 H 3.681413 5.662939 5.141184 5.599650 3.149106 39 H 4.699355 7.278291 3.375277 7.419475 4.306506 40 H 5.019331 8.504634 2.161953 9.976476 6.308735 41 H 5.786037 9.433602 2.144037 9.841825 5.563823 42 H 1.081225 6.933369 5.151054 8.175993 3.147224 43 H 7.604790 1.080540 9.817460 2.949981 8.465623 44 H 3.132855 8.480300 6.223481 8.477134 1.081300 45 H 9.022543 2.738776 11.351466 2.164044 9.449630 46 H 7.295137 4.034304 8.845749 2.145321 6.955629 47 H 10.738639 5.079315 13.199936 3.408909 10.783020 48 H 9.356986 5.899337 11.139331 3.408915 8.699847 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453249 2.454569 1.429475 32 H 6.810711 6.135813 8.077099 7.514725 8.391472 33 H 5.711242 4.899735 6.804190 6.136593 6.993260 34 H 7.054652 6.459487 8.268205 7.765146 8.588248 35 H 6.218222 4.678498 7.157651 5.863365 7.011509 36 H 7.681728 6.358342 8.739056 7.596719 8.708125 37 H 6.509748 5.556605 7.608116 6.806784 7.743841 38 H 6.931566 5.233681 7.778661 6.306024 7.511936 39 H 8.809202 7.014399 9.693008 8.088989 9.378341 40 H 11.146726 10.229908 12.381618 11.560004 12.577643 41 H 11.223117 9.490941 12.155841 10.570243 11.864578 42 H 9.169152 8.471493 10.276747 9.657541 10.504954 43 H 2.928296 4.320990 4.264206 5.322742 5.305432 44 H 9.610201 8.099987 10.308274 8.911072 9.992322 45 H 1.085234 3.403750 2.131603 3.873034 3.389776 46 H 3.391896 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308628 3.266093 0.000000 34 H 9.947889 2.613180 1.780647 0.000000 35 H 8.253536 3.059570 4.236408 4.734749 0.000000 36 H 9.986895 2.501909 4.709841 4.536120 1.776806 37 H 9.053695 2.480242 4.848699 4.879250 1.774771 38 H 8.676356 4.034271 2.581471 3.457316 3.469740 39 H 10.526383 4.294649 4.527794 4.586462 3.524157 40 H 13.934619 4.494936 6.149071 4.652555 6.469012 41 H 13.009057 5.783252 6.605272 6.127336 5.557049 42 H 11.772426 4.907614 3.594990 2.551402 6.828957 43 H 6.640986 5.149686 4.662030 5.370420 5.916745 44 H 10.962716 6.969927 4.761706 5.188189 7.111027 45 H 4.582913 6.844985 5.921246 7.079236 6.683514 46 H 4.601503 5.562984 4.407011 5.949210 3.821459 47 H 2.673087 8.957343 7.696099 9.110809 8.177087 48 H 2.675442 8.042478 6.624612 8.287333 6.081249 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977015 4.810022 0.000000 39 H 3.128244 4.679204 2.436521 0.000000 40 H 4.977238 6.168503 6.063164 4.950504 0.000000 41 H 4.501196 6.270264 4.793162 2.503316 4.298257 42 H 6.415365 7.181846 4.510657 5.360609 4.650396 43 H 6.817139 5.595816 6.657954 8.339777 9.342867 44 H 7.260025 8.336293 3.674931 4.696781 7.128557 45 H 7.993385 6.720353 7.462427 9.316088 11.186731 46 H 5.525620 4.944575 4.318938 5.993791 9.470385 47 H 9.725526 8.521646 8.810707 10.751658 13.286371 48 H 7.841965 7.221279 6.389080 8.062061 11.900630 41 42 43 44 45 41 H 0.000000 42 H 6.239347 0.000000 43 H 10.478927 7.598376 0.000000 44 H 5.837698 4.163681 9.288347 0.000000 45 H 11.662567 9.220966 2.269545 10.095510 0.000000 46 H 8.469988 7.912929 4.787384 7.344838 4.295206 47 H 13.207957 11.094198 4.716704 11.239957 2.456075 48 H 10.513075 10.057277 6.343992 8.869032 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740790 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0380562097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1291. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 370 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 3314 2886. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000044 -0.000000593 -0.000000611 2 9 0.000000154 -0.000000830 -0.000000233 3 9 0.000000050 0.000000169 -0.000000161 4 8 0.000000017 0.000000437 0.000000136 5 7 -0.000000181 -0.000000342 0.000000623 6 7 -0.000000087 0.000000175 -0.000000324 7 7 0.000000069 0.000000359 0.000001350 8 7 0.000000081 -0.000000137 0.000001759 9 7 -0.000000124 0.000001038 0.000000160 10 6 0.000000084 -0.000000029 0.000000023 11 6 0.000000150 -0.000000164 -0.000000490 12 6 0.000000016 -0.000000506 0.000000372 13 6 0.000000049 0.000000011 -0.000000014 14 6 0.000000072 0.000000313 -0.000000884 15 6 0.000000141 -0.000000540 -0.000000552 16 6 0.000000010 -0.000000404 -0.000000082 17 6 -0.000000141 0.000000488 -0.000000107 18 6 0.000000116 -0.000000210 -0.000000420 19 6 -0.000000061 -0.000000344 -0.000000330 20 6 -0.000000100 0.000000511 0.000000038 21 6 -0.000000203 -0.000000846 0.000001136 22 6 0.000000126 -0.000000994 -0.000000520 23 6 0.000000083 0.000000128 -0.000000117 24 6 0.000000008 0.000000048 -0.000000357 25 6 -0.000000432 -0.000000468 0.000001102 26 6 0.000000128 -0.000000206 -0.000000321 27 6 0.000000021 0.000000528 -0.000000165 28 6 0.000000049 0.000000099 -0.000000352 29 6 0.000000020 0.000000759 0.000000070 30 6 -0.000000014 0.000000564 -0.000000092 31 6 -0.000000193 0.000000767 0.000000126 32 1 0.000000094 -0.000000450 -0.000000649 33 1 -0.000000034 -0.000000461 0.000000429 34 1 0.000000005 -0.000000833 0.000000270 35 1 0.000000054 0.000000611 -0.000000748 36 1 0.000000084 0.000000403 -0.000000916 37 1 0.000000151 0.000000215 -0.000001246 38 1 -0.000000082 0.000000442 0.000000507 39 1 -0.000000083 0.000000775 0.000000140 40 1 0.000000122 -0.000000660 -0.000000303 41 1 -0.000000053 0.000000882 0.000000088 42 1 -0.000000099 -0.000001022 0.000001029 43 1 0.000000193 -0.000001055 -0.000000537 44 1 -0.000000275 0.000000310 0.000001789 45 1 0.000000111 -0.000000625 -0.000000447 46 1 -0.000000042 0.000000682 -0.000000072 47 1 0.000000031 -0.000000141 -0.000000256 48 1 -0.000000128 0.000001145 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000055 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= -7.69D-11 DEPred=-1.06D-11 R= 7.27D+00 Trust test= 7.27D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-6.79596570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 -0.00000 0.00000 -0.00000 -0.00000 3.31098 R2 3.23851 0.00000 0.00000 0.00000 0.00000 3.23851 R3 2.55861 0.00000 0.00000 0.00000 0.00000 2.55861 R4 2.53061 -0.00000 0.00000 0.00000 0.00000 2.53061 R5 2.65251 0.00000 0.00000 0.00000 0.00000 2.65251 R6 1.84633 0.00000 0.00000 0.00000 0.00000 1.84633 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R8 2.73750 0.00000 0.00000 0.00000 0.00000 2.73750 R9 2.53874 0.00000 0.00000 -0.00000 -0.00000 2.53874 R10 2.45141 -0.00000 0.00000 -0.00000 -0.00000 2.45141 R11 2.60168 0.00000 0.00000 -0.00000 -0.00000 2.60168 R12 2.50215 -0.00000 0.00000 -0.00000 -0.00000 2.50215 R13 2.49893 0.00000 0.00000 0.00000 0.00000 2.49893 R14 2.55655 0.00000 0.00000 0.00000 0.00000 2.55655 R15 2.19756 -0.00000 0.00000 -0.00000 -0.00000 2.19756 R16 2.95270 -0.00000 0.00000 -0.00000 -0.00000 2.95270 R17 2.92362 -0.00000 0.00000 -0.00000 -0.00000 2.92362 R18 2.90082 0.00000 0.00000 0.00000 0.00000 2.90082 R19 2.89330 0.00000 0.00000 0.00000 0.00000 2.89330 R20 2.84450 -0.00000 0.00000 -0.00000 -0.00000 2.84450 R21 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R25 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R27 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R28 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R29 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R30 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R31 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R32 2.59562 0.00000 0.00000 0.00000 0.00000 2.59563 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62177 -0.00000 0.00000 -0.00000 -0.00000 2.62177 R35 2.04725 -0.00000 0.00000 -0.00000 -0.00000 2.04725 R36 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R38 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R39 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R40 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R41 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R42 2.04336 0.00000 0.00000 0.00000 0.00000 2.04336 R43 2.61741 -0.00000 0.00000 0.00000 0.00000 2.61741 R44 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R46 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R47 2.65060 -0.00000 0.00000 -0.00000 -0.00000 2.65060 R48 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R49 2.64865 -0.00000 0.00000 -0.00000 -0.00000 2.64865 R50 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R51 2.70132 -0.00000 0.00000 -0.00000 -0.00000 2.70132 A1 1.56124 0.00000 0.00000 0.00000 0.00000 1.56124 A2 1.87282 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 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.295999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735707 2.573467 2 9 0 -3.567712 -1.080795 1.756225 3 9 0 -7.015167 -1.102658 -1.407326 4 8 0 -0.869541 0.254829 -1.276633 5 7 0 -2.101411 2.039943 0.701045 6 7 0 1.542115 -1.029967 0.243581 7 7 0 -1.792103 2.733221 -0.416304 8 7 0 -3.458180 3.759797 0.705521 9 7 0 8.625532 0.996983 -1.659490 10 6 0 -1.554068 -0.222831 -0.148142 11 6 0 -0.890935 -1.577609 0.259580 12 6 0 -1.412763 0.801644 1.002526 13 6 0 -3.035295 -0.462276 -0.472182 14 6 0 -0.803686 -2.531200 -0.935086 15 6 0 0.471256 -1.400487 0.875068 16 6 0 -3.968250 -0.876542 0.479099 17 6 0 -3.517115 -0.278020 -1.770391 18 6 0 2.642940 -0.980767 1.068931 19 6 0 -5.306171 -1.098199 0.197464 20 6 0 -4.851313 -0.488168 -2.104646 21 6 0 -3.097130 2.664166 1.351988 22 6 0 2.394493 -1.330952 2.373642 23 6 0 -5.726275 -0.895032 -1.109080 24 6 0 3.935802 -0.567073 0.504067 25 6 0 -2.635846 3.752546 -0.368708 26 6 0 5.120712 -0.612748 1.253597 27 6 0 3.993186 -0.111730 -0.821287 28 6 0 6.326439 -0.211362 0.702647 29 6 0 5.194610 0.291331 -1.382616 30 6 0 6.371498 0.245308 -0.622802 31 6 0 7.614122 0.659719 -1.195119 32 1 0 -1.539169 -2.019388 1.023192 33 1 0 -0.350883 1.020551 1.141925 34 1 0 -1.825746 0.413266 1.933562 35 1 0 -0.142109 -2.116936 -1.697042 36 1 0 -1.792073 -2.691364 -1.373479 37 1 0 -0.407293 -3.498352 -0.614832 38 1 0 -1.043314 1.214364 -1.337383 39 1 0 -2.808361 0.031732 -2.530127 40 1 0 -5.993343 -1.417628 0.971691 41 1 0 -5.213283 -0.341975 -3.116033 42 1 0 -3.514930 2.294129 2.278035 43 1 0 3.077213 -1.367803 3.210363 44 1 0 -2.648506 4.514064 -1.136263 45 1 0 5.108021 -0.972621 2.277346 46 1 0 3.076925 -0.078921 -1.400255 47 1 0 7.237945 -0.251542 1.289531 48 1 0 5.229495 0.643879 -2.408089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623872 4.273435 6.295123 0.000000 5 N 5.083532 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329260 8.715380 3.126952 4.786325 7 N 5.943736 4.734912 6.555645 2.780956 1.350842 8 N 7.164155 4.954524 6.384336 4.786940 2.190602 9 N 9.356667 12.831971 15.783014 9.531725 11.033005 10 C 3.868397 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680467 2.958960 6.389106 2.405964 1.448624 13 C 5.015974 2.373148 4.138110 2.419065 2.917140 14 C 3.915307 4.121489 6.391106 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027808 4.299472 16 C 5.225328 1.353957 3.590743 3.736923 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249367 9.971245 4.400669 5.636391 19 C 6.528650 2.335011 2.344363 4.866964 4.513537 20 C 7.397161 4.111588 2.355019 4.134267 4.671746 21 C 5.965245 3.795996 6.095391 4.204368 1.343442 22 C 1.713746 5.999306 10.143448 5.147147 5.862906 23 C 7.489789 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624601 11.129420 5.190157 6.579003 25 C 7.083939 5.361427 6.620437 4.022212 2.088780 26 C 4.709849 8.715528 12.433828 6.560326 7.713699 27 C 4.973597 8.046729 11.068388 4.897736 6.640129 28 C 6.084225 9.988002 13.536796 7.477767 8.723362 29 C 6.292200 9.408153 12.289119 6.065186 7.786605 30 C 6.770532 10.305640 13.477213 7.270503 8.761477 31 C 8.196127 11.695010 14.736590 8.493710 9.994601 32 H 2.772039 2.352293 6.060888 3.302977 4.110726 33 H 3.292272 3.891146 7.444420 2.589355 2.073134 34 H 3.408387 2.301763 6.355285 3.353323 2.059409 35 H 4.377549 4.973269 6.953532 2.516181 5.183564 36 H 4.786382 3.942319 5.459472 3.088769 5.175385 37 H 3.819863 4.631927 7.073287 3.839013 5.939216 38 H 5.213673 4.605514 6.405974 0.977035 2.440561 39 H 6.462998 4.493011 4.499415 2.319492 3.869518 40 H 6.929775 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754752 5.470591 42 H 5.868735 3.415434 6.113241 4.877756 2.132966 43 H 2.449011 6.808225 11.101779 6.192167 6.687867 44 H 8.019493 6.365051 7.119604 4.617955 3.129902 45 H 4.442810 8.692043 12.671440 7.061773 7.970958 46 H 4.898033 7.424172 10.143885 3.962482 5.976639 47 H 6.786613 10.847474 14.530954 8.518974 9.634354 48 H 7.114953 9.884679 12.409015 6.215287 8.084423 6 7 8 9 10 6 N 0.000000 7 N 5.070901 0.000000 8 N 6.939609 2.255696 0.000000 9 N 7.609533 10.634245 12.619133 0.000000 10 C 3.223548 2.977719 4.496188 10.363222 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558385 2.426513 3.608685 10.387101 1.547111 13 C 4.667684 3.429264 4.403603 11.811606 1.535048 14 C 3.024193 5.381471 7.022434 10.093711 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517529 4.309031 4.669805 12.910732 2.578574 17 C 5.497028 3.725156 4.736832 12.209906 2.547213 18 C 1.376749 5.972373 7.734900 6.866381 4.435156 19 C 6.848781 5.234994 5.222386 14.210222 3.868332 20 C 6.832542 4.752537 5.280442 13.565736 3.843193 21 C 6.033057 2.198800 1.322379 12.217582 3.600858 22 C 2.313937 6.467526 7.934238 7.778900 4.814401 23 C 7.394417 5.396468 5.486754 14.486444 4.333887 24 C 2.451910 6.674423 8.569327 5.396371 5.539183 25 C 6.379866 1.324081 1.352869 11.665242 4.125835 26 C 3.741733 7.859459 9.644529 4.833329 6.831515 27 C 2.825748 6.459670 8.534795 4.836368 5.589051 28 C 4.875511 8.708235 10.559777 3.510786 7.926308 29 C 4.210827 7.463963 9.553081 3.513664 6.879893 30 C 5.069505 8.536787 10.523243 2.592375 7.953555 31 C 6.464841 9.663490 11.654132 1.162900 9.269884 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931738 2.727349 4.165239 9.403430 2.158223 34 H 4.035027 3.302301 3.920739 11.067066 2.193609 35 H 2.790006 5.280795 7.162725 9.304270 2.824951 36 H 4.061026 5.508385 6.979658 11.054963 2.766180 37 H 3.260367 6.386675 7.983231 10.143534 3.501704 38 H 3.771062 1.927692 4.060082 9.676652 1.934087 39 H 5.267571 3.577579 4.978971 11.507546 2.704054 40 H 7.580472 6.066835 5.770929 15.048753 4.731673 41 H 7.575997 5.333839 5.874453 13.979525 4.713006 42 H 6.384538 3.228064 2.150396 12.828777 4.008293 43 H 3.357448 7.326756 8.676283 7.751872 5.834320 44 H 7.085305 2.103133 2.148642 11.821487 4.961084 45 H 4.105505 8.282555 9.911923 5.634794 7.129418 46 H 2.441787 5.708217 7.866235 5.657898 4.799436 47 H 5.843153 9.662321 11.438487 3.490120 8.908828 48 H 4.840442 7.591798 9.740596 3.495447 7.202449 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487819 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674172 4.430590 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574181 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543374 7.039904 5.328387 3.582639 25 C 5.643582 3.476210 4.234973 6.569860 6.144495 26 C 6.169192 6.689532 8.337950 6.600704 4.730884 27 C 5.212650 5.777962 7.045872 5.373711 4.116128 28 C 7.358902 7.810977 9.438499 7.674797 5.977200 29 C 6.574466 7.043202 8.314334 6.644285 5.501769 30 C 7.539533 7.971570 9.434570 7.699986 6.305959 31 C 8.913910 9.291633 10.732735 9.006058 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745172 39 H 3.748196 3.875577 2.128540 3.623741 4.939888 40 H 5.154344 5.089973 3.427464 5.639891 6.465343 41 H 5.621765 5.719645 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613215 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285573 6.982856 45 H 6.358055 6.877049 8.610108 6.906314 4.863028 46 H 4.554672 5.167790 6.194152 4.614022 3.703127 47 H 8.300478 8.719307 10.425330 8.649485 6.876041 48 H 7.036415 7.468385 8.560262 6.974966 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749320 4.310696 6.805443 4.513112 4.996267 22 C 6.654343 7.295806 1.373546 8.005632 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797608 1.470274 9.262298 9.166515 25 C 4.891067 4.357386 7.234407 5.566051 5.089738 26 C 9.125714 9.157981 2.511752 10.491472 10.523051 27 C 8.103111 7.571861 2.480184 9.406860 8.945048 28 C 10.318578 10.149676 3.780782 11.677299 11.528211 29 C 9.422733 8.738918 3.760231 10.709521 10.101955 30 C 10.458638 9.968726 4.274034 11.783285 11.343955 31 C 11.803154 11.185470 5.703488 13.113487 12.551173 32 H 2.739081 3.840409 4.309393 3.964936 4.806069 33 H 4.138073 4.493651 3.601885 5.471379 5.750681 34 H 2.892990 4.130118 4.760259 4.172759 5.125793 35 H 4.573130 3.844172 4.086317 5.594150 4.999562 36 H 3.385464 2.992915 5.344235 4.165923 3.840263 37 H 4.555324 4.623510 4.298513 5.515393 5.570463 38 H 4.028243 2.921370 4.919087 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673531 4.796427 7.078577 4.364082 5.360503 43 H 7.572298 8.335509 2.219036 8.912429 9.585646 44 H 5.780117 4.911279 7.940746 6.351339 5.550896 45 H 9.253194 9.552990 2.745352 10.620596 10.891504 46 H 7.335030 6.607421 2.664310 8.594646 7.969982 47 H 11.252831 11.181911 4.657736 12.619995 12.558924 48 H 9.759408 8.818149 4.628111 10.991997 10.148709 21 22 23 24 25 21 C 0.000000 22 C 6.867508 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786013 2.540563 9.801303 0.000000 25 C 2.087619 7.659422 5.630177 7.912484 0.000000 26 C 8.847642 3.033578 11.104912 1.402816 9.047202 27 C 7.918416 3.774904 9.755220 1.402566 7.686451 28 C 9.873903 4.416549 12.207280 2.425100 9.858140 29 C 9.047726 4.958017 10.988540 2.425083 8.621140 30 C 9.970235 5.223011 12.161125 2.803999 9.669412 31 C 11.190911 6.628979 13.430966 4.233473 10.738267 32 H 4.946819 4.215609 4.831420 5.688060 6.037823 33 H 3.207408 3.818872 6.134438 4.615526 3.868704 34 H 2.649754 4.587634 5.116976 6.016640 4.136121 35 H 6.394346 4.860308 5.746447 4.886340 6.514140 36 H 6.149231 5.780915 4.332974 6.391114 6.576131 37 H 7.005728 4.634502 5.942485 5.357874 7.589634 38 H 3.681413 5.662937 5.141187 5.599647 3.149104 39 H 4.699353 7.278293 3.375277 7.419477 4.306501 40 H 5.019334 8.504632 2.161953 9.976474 6.308737 41 H 5.786035 9.433603 2.144037 9.841826 5.563819 42 H 1.081225 6.933372 5.151054 8.175993 3.147224 43 H 7.604791 1.080540 9.817460 2.949980 8.465623 44 H 3.132856 8.480300 6.223482 8.477131 1.081300 45 H 9.022583 2.738778 11.351470 2.164044 9.449671 46 H 7.295089 4.034302 8.845743 2.145321 6.955572 47 H 10.738669 5.079316 13.199940 3.408909 10.783052 48 H 9.356945 5.899335 11.139326 3.408914 8.699797 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810708 6.135815 8.077097 7.514727 8.391472 33 H 5.711260 4.899714 6.804205 6.136575 6.993258 34 H 7.054668 6.459473 8.268218 7.765133 8.588248 35 H 6.218211 4.678511 7.157642 5.863376 7.011510 36 H 7.681717 6.358353 8.739047 7.596729 8.708125 37 H 6.509730 5.556623 7.608101 6.806799 7.743841 38 H 6.931575 5.233662 7.778668 6.306007 7.511932 39 H 8.809207 7.014397 9.693013 8.088987 9.378342 40 H 11.146727 10.229902 12.381619 11.559999 12.577641 41 H 11.223121 9.490940 12.155845 10.570243 11.864579 42 H 9.169173 8.471469 10.276765 9.657518 10.504951 43 H 2.928298 4.320987 4.264207 5.322739 5.305431 44 H 9.610223 8.099955 10.308292 8.911040 9.992316 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308627 3.266091 0.000000 34 H 9.947889 2.613179 1.780647 0.000000 35 H 8.253536 3.059570 4.236408 4.734748 0.000000 36 H 9.986895 2.501909 4.709841 4.536119 1.776806 37 H 9.053695 2.480242 4.848697 4.879249 1.774771 38 H 8.676351 4.034271 2.581471 3.457316 3.469739 39 H 10.526384 4.294651 4.527796 4.586461 3.524160 40 H 13.934616 4.494934 6.149069 4.652551 6.469011 41 H 13.009059 5.783253 6.605272 6.127333 5.557051 42 H 11.772422 4.907616 3.594989 2.551402 6.828958 43 H 6.640984 5.149686 4.662029 5.370423 5.916745 44 H 10.962708 6.969926 4.761707 5.188189 7.111024 45 H 4.582913 6.844980 5.921278 7.079265 6.683493 46 H 4.601502 5.562988 4.406970 5.949182 3.821488 47 H 2.673087 8.957340 7.696123 9.110830 8.177072 48 H 2.675442 8.042481 6.624583 8.287312 6.081268 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128247 4.679207 2.436524 0.000000 40 H 4.977237 6.168502 6.063167 4.950504 0.000000 41 H 4.501199 6.270268 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510657 5.360608 4.650399 43 H 6.817138 5.595815 6.657952 8.339779 9.342865 44 H 7.260023 8.336290 3.674930 4.696776 7.128560 45 H 7.993366 6.720320 7.462445 9.316095 11.186735 46 H 5.525642 4.944611 4.318902 5.993784 9.470376 47 H 9.725512 8.521622 8.810721 10.751664 13.286374 48 H 7.841982 7.221304 6.389053 8.062056 11.900622 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478928 7.598378 0.000000 44 H 5.837695 4.163681 9.288347 0.000000 45 H 11.662571 9.221005 2.269552 10.095551 0.000000 46 H 8.469985 7.912885 4.787381 7.344778 4.295206 47 H 13.207961 11.094228 4.716706 11.239991 2.456076 48 H 10.513073 10.057239 6.343988 8.868978 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0384003208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-38533.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1625 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2426 768. Error on total polarization charges = 0.00510 SCF Done: E(RAPF) = -1794.19887628 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 0.000000277 -0.000001249 -0.000000635 2 9 0.000000045 -0.000000831 -0.000000292 3 9 -0.000000022 0.000000157 -0.000000173 4 8 -0.000000122 0.000000411 0.000000178 5 7 0.000000031 -0.000000403 0.000001072 6 7 0.000000204 -0.000000202 -0.000000470 7 7 -0.000000382 -0.000000245 0.000000842 8 7 -0.000000428 -0.000000741 0.000001279 9 7 -0.000000048 0.000001053 0.000000136 10 6 -0.000000082 -0.000000024 -0.000000039 11 6 0.000000009 -0.000000126 -0.000000549 12 6 -0.000000053 -0.000000382 0.000000383 13 6 -0.000000041 0.000000024 -0.000000074 14 6 0.000000121 0.000000284 -0.000000864 15 6 0.000000041 -0.000000064 -0.000000425 16 6 0.000000094 -0.000000357 -0.000000267 17 6 0.000000057 0.000000452 0.000000178 18 6 0.000000034 -0.000000331 -0.000000377 19 6 0.000000189 -0.000000343 -0.000000090 20 6 0.000000027 0.000000546 -0.000000047 21 6 -0.000000009 -0.000000459 0.000001077 22 6 0.000000130 -0.000000515 -0.000000525 23 6 -0.000000086 0.000000104 -0.000000151 24 6 0.000000060 -0.000000036 -0.000000212 25 6 0.000000020 0.000000479 0.000001893 26 6 0.000000018 -0.000000217 -0.000000333 27 6 -0.000000066 0.000000479 -0.000000102 28 6 0.000000020 0.000000028 -0.000000142 29 6 -0.000000094 0.000000775 -0.000000062 30 6 0.000000005 0.000000544 -0.000000047 31 6 -0.000000073 0.000000829 0.000000051 32 1 0.000000154 -0.000000464 -0.000000682 33 1 -0.000000011 -0.000000427 0.000000414 34 1 0.000000059 -0.000000781 0.000000209 35 1 0.000000052 0.000000617 -0.000000731 36 1 0.000000099 0.000000421 -0.000000891 37 1 0.000000155 0.000000189 -0.000001235 38 1 -0.000000131 0.000000426 0.000000520 39 1 -0.000000075 0.000000799 0.000000118 40 1 0.000000063 -0.000000666 -0.000000327 41 1 -0.000000103 0.000000883 0.000000031 42 1 -0.000000004 -0.000001021 0.000000934 43 1 0.000000116 -0.000001010 -0.000000578 44 1 -0.000000251 0.000000249 0.000001764 45 1 0.000000101 -0.000000548 -0.000000496 46 1 -0.000000045 0.000000647 -0.000000084 47 1 0.000000039 -0.000000095 -0.000000274 48 1 -0.000000096 0.000001140 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000055 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 2.09D-11 DEPred=-1.30D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00309 0.00356 0.00370 0.00540 Eigenvalues --- 0.00588 0.00956 0.01290 0.01479 0.01548 Eigenvalues --- 0.01805 0.01930 0.02010 0.02054 0.02065 Eigenvalues --- 0.02126 0.02136 0.02163 0.02165 0.02178 Eigenvalues --- 0.02193 0.02202 0.02207 0.02231 0.02245 Eigenvalues --- 0.02258 0.02267 0.02289 0.02296 0.02450 Eigenvalues --- 0.02506 0.02604 0.02874 0.03130 0.03897 Eigenvalues --- 0.04900 0.04926 0.05448 0.05573 0.05617 Eigenvalues --- 0.05700 0.05839 0.06192 0.06311 0.06608 Eigenvalues --- 0.06918 0.08073 0.08253 0.09322 0.12517 Eigenvalues --- 0.14469 0.15045 0.15432 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16062 0.16079 0.16204 0.16791 0.17701 Eigenvalues --- 0.17880 0.18743 0.20101 0.21999 0.22240 Eigenvalues --- 0.22714 0.22996 0.23283 0.24040 0.24109 Eigenvalues --- 0.24570 0.24681 0.24831 0.24977 0.25053 Eigenvalues --- 0.25231 0.25772 0.25820 0.26600 0.27151 Eigenvalues --- 0.27450 0.28381 0.29248 0.29990 0.31089 Eigenvalues --- 0.32462 0.32949 0.34200 0.34455 0.34490 Eigenvalues --- 0.34549 0.34631 0.34856 0.34996 0.35253 Eigenvalues --- 0.35400 0.35409 0.35475 0.35528 0.35566 Eigenvalues --- 0.35615 0.35693 0.35962 0.36021 0.36050 Eigenvalues --- 0.36618 0.41471 0.42163 0.42406 0.42608 Eigenvalues --- 0.43068 0.44451 0.45062 0.45565 0.46407 Eigenvalues --- 0.46608 0.46802 0.47390 0.47599 0.47687 Eigenvalues --- 0.48597 0.49250 0.49981 0.50885 0.52603 Eigenvalues --- 0.53409 0.54278 0.55808 0.56931 0.61161 Eigenvalues --- 0.63643 0.66974 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-6.92372741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87714453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31098 0.00000 0.00000 0.00000 0.00000 3.31098 R2 3.23851 -0.00000 0.00000 -0.00000 -0.00000 3.23851 R3 2.55861 -0.00000 0.00000 -0.00000 -0.00000 2.55861 R4 2.53061 0.00000 0.00000 -0.00000 -0.00000 2.53061 R5 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R6 1.84633 -0.00000 0.00000 -0.00000 -0.00000 1.84633 R7 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73750 -0.00000 0.00000 -0.00000 -0.00000 2.73750 R9 2.53874 -0.00000 0.00000 0.00000 0.00000 2.53874 R10 2.45141 0.00000 0.00000 0.00000 0.00000 2.45141 R11 2.60168 -0.00000 0.00000 0.00000 0.00000 2.60168 R12 2.50215 0.00000 0.00000 0.00000 0.00000 2.50215 R13 2.49893 -0.00000 0.00000 -0.00000 -0.00000 2.49893 R14 2.55655 -0.00000 0.00000 -0.00000 -0.00000 2.55655 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19756 R16 2.95270 0.00000 0.00000 0.00000 0.00000 2.95270 R17 2.92362 0.00000 0.00000 0.00000 0.00000 2.92362 R18 2.90082 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R19 2.89330 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R20 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R21 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06878 R22 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63680 -0.00000 0.00000 -0.00000 -0.00000 2.63680 R25 2.63984 -0.00000 0.00000 -0.00000 -0.00000 2.63984 R26 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R27 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R28 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R29 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R30 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62177 0.00000 0.00000 0.00000 0.00000 2.62177 R35 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R36 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04193 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R40 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R41 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R42 2.04336 -0.00000 0.00000 -0.00000 -0.00000 2.04336 R43 2.61741 0.00000 0.00000 -0.00000 -0.00000 2.61741 R44 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R45 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R46 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R47 2.65060 0.00000 0.00000 0.00000 0.00000 2.65060 R48 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R49 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R50 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R51 2.70132 0.00000 0.00000 0.00000 0.00000 2.70132 A1 1.56124 -0.00000 0.00000 -0.00000 -0.00000 1.56124 A2 1.87282 -0.00000 0.00000 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0.00000 0.00000 -0.00892 D85 0.00209 0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13419 0.00000 0.00000 -0.00000 -0.00000 -3.13419 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D89 -3.03673 -0.00000 0.00000 -0.00003 -0.00003 -3.03677 D90 0.10568 -0.00000 0.00000 -0.00003 -0.00003 0.10565 D91 0.11074 -0.00000 0.00000 -0.00004 -0.00004 0.11070 D92 -3.03003 -0.00000 0.00000 -0.00003 -0.00003 -3.03007 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D95 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D98 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D99 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D100 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D101 -3.13571 0.00000 0.00000 -0.00000 -0.00000 -3.13571 D102 0.01445 -0.00000 0.00000 -0.00000 -0.00000 0.01445 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12796 -0.00000 0.00000 -0.00001 -0.00001 -3.12796 D105 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D106 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00305 D107 -0.00423 0.00000 0.00000 0.00000 0.00000 -0.00422 D108 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D109 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D110 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D111 3.13070 0.00000 0.00000 0.00000 0.00000 3.13070 D112 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D115 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D120 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D121 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-1.307540D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7521 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7137 -DE/DX = 0.0 ! ! R3 R(2,16) 1.354 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3391 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4036 -DE/DX = 0.0 ! ! R6 R(4,38) 0.977 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3508 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4486 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3434 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2972 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3767 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3241 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3224 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3529 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1629 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5625 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5471 -DE/DX = 0.0 ! ! R18 R(10,13) 1.535 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5311 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5052 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0948 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0931 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0901 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3953 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3969 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0908 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0932 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3851 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3914 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0842 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3735 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4703 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3874 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3865 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0841 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0805 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4028 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4026 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0813 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3851 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0852 -DE/DX = 0.0 ! ! R45 R(27,29) 1.386 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0843 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4026 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4016 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4295 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4527 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.3049 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1323 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.3918 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.4423 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.2364 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6769 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5785 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3301 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1518 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7289 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.957 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.2299 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3911 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1372 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.8763 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2963 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9239 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.0667 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3451 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.5824 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4905 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5906 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.4317 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.3902 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2968 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.201 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.5585 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2391 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.064 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6516 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0654 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8999 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7056 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4056 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5352 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8846 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.5635 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3447 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9624 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6929 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2804 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.6081 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.1096 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.564 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8708 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5644 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.4221 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9686 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6093 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4871 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5949 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9181 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5156 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8453 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.638 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.2102 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7421 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.047 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5859 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.5363 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.8778 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.8912 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3645 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7443 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8349 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6083 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.556 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8855 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3281 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.7846 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8361 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.6716 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4922 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8811 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3643 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7542 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9176 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3428 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7395 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.7348 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0429 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2222 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9379 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9739 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3701 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.9649 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2616 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.4639 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -159.6721 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -40.5375 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 81.1847 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.1463 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0423 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.9087 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.4848 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.3794 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 120.7411 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.8654 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.7296 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.3385 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.9662 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.1838 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.1885 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3674 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.8849 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1616 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.541 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2686 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.968 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4655 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9243 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4642 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.843 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.8029 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.2298 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.3526 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.419 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.3863 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.0314 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.2987 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.6685 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.2509 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.7286 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.6997 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.0073 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.7821 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.7896 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.518 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.1978 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.6261 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.0663 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -176.8503 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.5973 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.1592 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.3932 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -55.8592 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.5884 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.4496 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9604 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.7554 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2442 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.3458 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.5508 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6825 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9075 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.8875 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 111.1035 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.4802 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.1993 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 54.217 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -5.6947 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.7215 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.1035 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.8643 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6737 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2941 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8236 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3346 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2412 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2478 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8408 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1697 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1277 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8618 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.03 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9878 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4465 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.5112 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1202 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.5759 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.796 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0998 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -173.9939 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 6.0531 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 6.3428 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -173.6101 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9943 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.1055 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0162 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.905 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9601 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1521 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0814 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8064 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.663 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.8277 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2902 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.219 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7124 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.175 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.242 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8706 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1405 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9125 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.3762 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3958 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.045 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8894 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9304 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0041 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0616 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9661 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7118 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1927 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.109 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9866 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9562 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0518 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735707 2.573467 2 9 0 -3.567712 -1.080795 1.756225 3 9 0 -7.015167 -1.102658 -1.407326 4 8 0 -0.869541 0.254829 -1.276633 5 7 0 -2.101411 2.039943 0.701045 6 7 0 1.542115 -1.029967 0.243581 7 7 0 -1.792103 2.733221 -0.416304 8 7 0 -3.458180 3.759797 0.705521 9 7 0 8.625532 0.996983 -1.659490 10 6 0 -1.554068 -0.222831 -0.148142 11 6 0 -0.890935 -1.577609 0.259580 12 6 0 -1.412763 0.801644 1.002526 13 6 0 -3.035295 -0.462276 -0.472182 14 6 0 -0.803686 -2.531200 -0.935086 15 6 0 0.471256 -1.400487 0.875068 16 6 0 -3.968250 -0.876542 0.479099 17 6 0 -3.517115 -0.278020 -1.770391 18 6 0 2.642940 -0.980767 1.068931 19 6 0 -5.306171 -1.098199 0.197464 20 6 0 -4.851313 -0.488168 -2.104646 21 6 0 -3.097130 2.664166 1.351988 22 6 0 2.394493 -1.330952 2.373642 23 6 0 -5.726275 -0.895032 -1.109080 24 6 0 3.935802 -0.567073 0.504067 25 6 0 -2.635846 3.752546 -0.368708 26 6 0 5.120712 -0.612748 1.253597 27 6 0 3.993186 -0.111730 -0.821287 28 6 0 6.326439 -0.211362 0.702647 29 6 0 5.194610 0.291331 -1.382616 30 6 0 6.371498 0.245308 -0.622802 31 6 0 7.614122 0.659719 -1.195119 32 1 0 -1.539169 -2.019388 1.023192 33 1 0 -0.350883 1.020551 1.141925 34 1 0 -1.825746 0.413266 1.933562 35 1 0 -0.142109 -2.116936 -1.697042 36 1 0 -1.792073 -2.691364 -1.373479 37 1 0 -0.407293 -3.498352 -0.614832 38 1 0 -1.043314 1.214364 -1.337383 39 1 0 -2.808361 0.031732 -2.530127 40 1 0 -5.993343 -1.417628 0.971691 41 1 0 -5.213283 -0.341975 -3.116033 42 1 0 -3.514930 2.294129 2.278035 43 1 0 3.077213 -1.367803 3.210363 44 1 0 -2.648506 4.514064 -1.136263 45 1 0 5.108021 -0.972621 2.277346 46 1 0 3.076925 -0.078921 -1.400255 47 1 0 7.237945 -0.251542 1.289531 48 1 0 5.229495 0.643879 -2.408089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741262 4.679047 0.000000 4 O 4.623872 4.273435 6.295123 0.000000 5 N 5.083532 3.605891 6.202110 2.935192 0.000000 6 N 2.562773 5.329260 8.715380 3.126952 4.786325 7 N 5.943736 4.734912 6.555645 2.780956 1.350842 8 N 7.164155 4.954524 6.384336 4.786940 2.190602 9 N 9.356667 12.831971 15.783014 9.531725 11.033005 10 C 3.868397 2.901290 5.673028 1.403647 2.478074 11 C 2.836043 3.106752 6.364775 2.391283 3.840160 12 C 3.680467 2.958960 6.389106 2.405964 1.448624 13 C 5.015974 2.373148 4.138110 2.419065 2.917140 14 C 3.915307 4.121489 6.391106 2.807659 5.025572 15 C 1.752094 4.146312 7.832276 3.027808 4.299472 16 C 5.225328 1.353957 3.590743 3.736923 3.469904 17 C 6.255217 3.617185 3.612230 2.745428 3.672216 18 C 2.539673 6.249367 9.971245 4.400669 5.636391 19 C 6.528650 2.335011 2.344363 4.866964 4.513537 20 C 7.397161 4.111588 2.355019 4.134267 4.671746 21 C 5.965245 3.795996 6.095391 4.204368 1.343442 22 C 1.713746 5.999306 10.143448 5.147147 5.862906 23 C 7.489789 3.592197 1.339141 4.993809 5.003027 24 C 3.981608 7.624601 11.129420 5.190157 6.579003 25 C 7.083939 5.361427 6.620437 4.022212 2.088780 26 C 4.709849 8.715528 12.433828 6.560326 7.713699 27 C 4.973597 8.046729 11.068388 4.897736 6.640129 28 C 6.084225 9.988002 13.536796 7.477767 8.723362 29 C 6.292200 9.408153 12.289119 6.065186 7.786605 30 C 6.770532 10.305640 13.477213 7.270503 8.761477 31 C 8.196127 11.695010 14.736590 8.493710 9.994601 32 H 2.772039 2.352293 6.060888 3.302977 4.110726 33 H 3.292272 3.891146 7.444420 2.589355 2.073134 34 H 3.408387 2.301763 6.355285 3.353323 2.059409 35 H 4.377549 4.973269 6.953532 2.516181 5.183564 36 H 4.786382 3.942319 5.459472 3.088769 5.175385 37 H 3.819863 4.631927 7.073287 3.839013 5.939216 38 H 5.213673 4.605514 6.405974 0.977035 2.440561 39 H 6.462998 4.493011 4.499415 2.319492 3.869518 40 H 6.929775 2.571504 2.608266 5.839984 5.212982 41 H 8.352815 5.195446 2.597134 4.754752 5.470591 42 H 5.868735 3.415434 6.113241 4.877756 2.132966 43 H 2.449011 6.808225 11.101779 6.192167 6.687867 44 H 8.019493 6.365051 7.119604 4.617955 3.129902 45 H 4.442810 8.692043 12.671440 7.061773 7.970958 46 H 4.898033 7.424172 10.143885 3.962482 5.976639 47 H 6.786613 10.847474 14.530954 8.518974 9.634354 48 H 7.114953 9.884679 12.409015 6.215287 8.084423 6 7 8 9 10 6 N 0.000000 7 N 5.070901 0.000000 8 N 6.939609 2.255696 0.000000 9 N 7.609533 10.634245 12.619133 0.000000 10 C 3.223548 2.977719 4.496188 10.363222 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558385 2.426513 3.608685 10.387101 1.547111 13 C 4.667684 3.429264 4.403603 11.811606 1.535048 14 C 3.024193 5.381471 7.022434 10.093711 2.551651 15 C 1.297229 4.886510 6.488277 8.869277 2.556515 16 C 5.517529 4.309031 4.669805 12.910732 2.578574 17 C 5.497028 3.725156 4.736832 12.209906 2.547213 18 C 1.376749 5.972373 7.734900 6.866381 4.435156 19 C 6.848781 5.234994 5.222386 14.210222 3.868332 20 C 6.832542 4.752537 5.280442 13.565736 3.843193 21 C 6.033057 2.198800 1.322379 12.217582 3.600858 22 C 2.313937 6.467526 7.934238 7.778900 4.814401 23 C 7.394417 5.396468 5.486754 14.486444 4.333887 24 C 2.451910 6.674423 8.569327 5.396371 5.539183 25 C 6.379866 1.324081 1.352869 11.665242 4.125835 26 C 3.741733 7.859459 9.644529 4.833329 6.831515 27 C 2.825748 6.459670 8.534795 4.836368 5.589051 28 C 4.875511 8.708235 10.559777 3.510786 7.926308 29 C 4.210827 7.463963 9.553081 3.513664 6.879893 30 C 5.069505 8.536787 10.523243 2.592375 7.953555 31 C 6.464841 9.663490 11.654132 1.162900 9.269884 32 H 3.328823 4.972265 6.097745 10.936930 2.144730 33 H 2.931738 2.727349 4.165239 9.403430 2.158223 34 H 4.035027 3.302301 3.920739 11.067066 2.193609 35 H 2.790006 5.280795 7.162725 9.304270 2.824951 36 H 4.061026 5.508385 6.979658 11.054963 2.766180 37 H 3.260367 6.386675 7.983231 10.143534 3.501704 38 H 3.771062 1.927692 4.060082 9.676652 1.934087 39 H 5.267571 3.577579 4.978971 11.507546 2.704054 40 H 7.580472 6.066835 5.770929 15.048753 4.731673 41 H 7.575997 5.333839 5.874453 13.979525 4.713006 42 H 6.384538 3.228064 2.150396 12.828777 4.008293 43 H 3.357448 7.326756 8.676283 7.751872 5.834320 44 H 7.085305 2.103133 2.148642 11.821487 4.961084 45 H 4.105505 8.282555 9.911923 5.634794 7.129418 46 H 2.441787 5.708217 7.866235 5.657898 4.799436 47 H 5.843153 9.662321 11.438487 3.490120 8.908828 48 H 4.840442 7.591798 9.740596 3.495447 7.202449 11 12 13 14 15 11 C 0.000000 12 C 2.546590 0.000000 13 C 2.525416 2.530784 0.000000 14 C 1.531071 3.902969 3.078117 0.000000 15 C 1.505245 2.900889 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395333 3.840869 4.487819 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674172 4.430590 5.906456 4.277752 2.220352 19 C 4.441621 4.406376 2.451469 4.858861 5.824876 20 C 4.739307 4.810588 2.442033 4.682427 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429754 22 C 3.914605 4.574181 6.191600 4.755695 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937444 5.543374 7.039904 5.328387 3.582639 25 C 5.643582 3.476210 4.234973 6.569860 6.144495 26 C 6.169192 6.689532 8.337950 6.600704 4.730884 27 C 5.212650 5.777962 7.045872 5.373711 4.116128 28 C 7.358902 7.810977 9.438499 7.674797 5.977200 29 C 6.574466 7.043202 8.314334 6.644285 5.501769 30 C 7.539533 7.971570 9.434570 7.699986 6.305959 31 C 8.913910 9.291633 10.732735 9.006058 7.716908 32 H 1.094751 2.823938 2.626621 2.153542 2.108741 33 H 2.796538 1.093134 3.465572 4.139317 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112286 35 H 2.163328 4.173768 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165124 4.702849 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743663 3.774721 3.745172 39 H 3.748196 3.875577 2.128540 3.623741 4.939888 40 H 5.154344 5.089973 3.427464 5.639891 6.465343 41 H 5.621765 5.719645 3.427543 5.384587 7.025903 42 H 5.094101 2.876377 3.923202 6.399906 5.613215 43 H 4.949479 5.453525 7.193322 5.796519 3.499384 44 H 6.491989 4.459096 5.035332 7.285573 6.982856 45 H 6.358055 6.877049 8.610108 6.906314 4.863028 46 H 4.554672 5.167790 6.194152 4.614022 3.703127 47 H 8.300478 8.719307 10.425330 8.649485 6.876041 48 H 7.036415 7.468385 8.560262 6.974966 6.131835 16 17 18 19 20 16 C 0.000000 17 C 2.371066 0.000000 18 C 6.638267 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153408 2.424612 0.000000 21 C 3.749320 4.310696 6.805443 4.513112 4.996267 22 C 6.654343 7.295806 1.373546 8.005632 8.559617 23 C 2.369243 2.387137 8.648402 1.387380 1.386451 24 C 7.910147 7.797608 1.470274 9.262298 9.166515 25 C 4.891067 4.357386 7.234407 5.566051 5.089738 26 C 9.125714 9.157981 2.511752 10.491472 10.523051 27 C 8.103111 7.571861 2.480184 9.406860 8.945048 28 C 10.318578 10.149676 3.780782 11.677299 11.528211 29 C 9.422733 8.738918 3.760231 10.709521 10.101955 30 C 10.458638 9.968726 4.274034 11.783285 11.343955 31 C 11.803154 11.185470 5.703488 13.113487 12.551173 32 H 2.739081 3.840409 4.309393 3.964936 4.806069 33 H 4.138073 4.493651 3.601885 5.471379 5.750681 34 H 2.892990 4.130118 4.760259 4.172759 5.125793 35 H 4.573130 3.844172 4.086317 5.594150 4.999562 36 H 3.385464 2.992915 5.344235 4.165923 3.840263 37 H 4.555324 4.623510 4.298513 5.515393 5.570463 38 H 4.028243 2.921370 4.919087 5.086812 4.241246 39 H 3.350485 1.084195 6.610224 3.867241 2.150578 40 H 2.153235 3.866448 8.647872 1.083359 3.410568 41 H 3.841984 2.166063 8.924249 3.399966 1.084112 42 H 3.673531 4.796427 7.078577 4.364082 5.360503 43 H 7.572298 8.335509 2.219036 8.912429 9.585646 44 H 5.780117 4.911279 7.940746 6.351339 5.550896 45 H 9.253194 9.552990 2.745352 10.620596 10.891504 46 H 7.335030 6.607421 2.664310 8.594646 7.969982 47 H 11.252831 11.181911 4.657736 12.619995 12.558924 48 H 9.759408 8.818149 4.628111 10.991997 10.148709 21 22 23 24 25 21 C 0.000000 22 C 6.867508 0.000000 23 C 5.063315 8.846822 0.000000 24 C 7.786013 2.540563 9.801303 0.000000 25 C 2.087619 7.659422 5.630177 7.912484 0.000000 26 C 8.847642 3.033578 11.104912 1.402816 9.047202 27 C 7.918416 3.774904 9.755220 1.402566 7.686451 28 C 9.873903 4.416549 12.207280 2.425100 9.858140 29 C 9.047726 4.958017 10.988540 2.425083 8.621140 30 C 9.970235 5.223011 12.161125 2.803999 9.669412 31 C 11.190911 6.628979 13.430966 4.233473 10.738267 32 H 4.946819 4.215609 4.831420 5.688060 6.037823 33 H 3.207408 3.818872 6.134438 4.615526 3.868704 34 H 2.649754 4.587634 5.116976 6.016640 4.136121 35 H 6.394346 4.860308 5.746447 4.886340 6.514140 36 H 6.149231 5.780915 4.332974 6.391114 6.576131 37 H 7.005728 4.634502 5.942485 5.357874 7.589634 38 H 3.681413 5.662937 5.141187 5.599647 3.149104 39 H 4.699353 7.278293 3.375277 7.419477 4.306501 40 H 5.019334 8.504632 2.161953 9.976474 6.308737 41 H 5.786035 9.433603 2.144037 9.841826 5.563819 42 H 1.081225 6.933372 5.151054 8.175993 3.147224 43 H 7.604791 1.080540 9.817460 2.949980 8.465623 44 H 3.132856 8.480300 6.223482 8.477131 1.081300 45 H 9.022583 2.738778 11.351470 2.164044 9.449671 46 H 7.295089 4.034302 8.845743 2.145321 6.955572 47 H 10.738669 5.079316 13.199940 3.408909 10.783052 48 H 9.356945 5.899335 11.139326 3.408914 8.699797 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385075 2.788614 0.000000 29 C 2.787909 1.385989 2.425296 0.000000 30 C 2.412798 2.413139 1.402638 1.401607 0.000000 31 C 3.719203 3.721029 2.453248 2.454568 1.429475 32 H 6.810708 6.135815 8.077097 7.514727 8.391472 33 H 5.711260 4.899714 6.804205 6.136575 6.993258 34 H 7.054668 6.459473 8.268218 7.765133 8.588248 35 H 6.218211 4.678511 7.157642 5.863376 7.011510 36 H 7.681717 6.358353 8.739047 7.596729 8.708125 37 H 6.509730 5.556623 7.608101 6.806799 7.743841 38 H 6.931575 5.233662 7.778668 6.306007 7.511932 39 H 8.809207 7.014397 9.693013 8.088987 9.378342 40 H 11.146727 10.229902 12.381619 11.559999 12.577641 41 H 11.223121 9.490940 12.155845 10.570243 11.864579 42 H 9.169173 8.471469 10.276765 9.657518 10.504951 43 H 2.928298 4.320987 4.264207 5.322739 5.305431 44 H 9.610223 8.099955 10.308292 8.911040 9.992316 45 H 1.085234 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149880 3.400554 47 H 2.148123 3.873443 1.084846 3.407389 2.157454 48 H 3.872839 2.148801 3.407550 1.084943 2.156450 31 32 33 34 35 31 C 0.000000 32 H 9.791898 0.000000 33 H 8.308627 3.266091 0.000000 34 H 9.947889 2.613179 1.780647 0.000000 35 H 8.253536 3.059570 4.236408 4.734748 0.000000 36 H 9.986895 2.501909 4.709841 4.536119 1.776806 37 H 9.053695 2.480242 4.848697 4.879249 1.774771 38 H 8.676351 4.034271 2.581471 3.457316 3.469739 39 H 10.526384 4.294651 4.527796 4.586461 3.524160 40 H 13.934616 4.494934 6.149069 4.652551 6.469011 41 H 13.009059 5.783253 6.605272 6.127333 5.557051 42 H 11.772422 4.907616 3.594989 2.551402 6.828958 43 H 6.640984 5.149686 4.662029 5.370423 5.916745 44 H 10.962708 6.969926 4.761707 5.188189 7.111024 45 H 4.582913 6.844980 5.921278 7.079265 6.683493 46 H 4.601502 5.562988 4.406970 5.949182 3.821488 47 H 2.673087 8.957340 7.696123 9.110830 8.177072 48 H 2.675442 8.042481 6.624583 8.287312 6.081268 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810021 0.000000 39 H 3.128247 4.679207 2.436524 0.000000 40 H 4.977237 6.168502 6.063167 4.950504 0.000000 41 H 4.501199 6.270268 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510657 5.360608 4.650399 43 H 6.817138 5.595815 6.657952 8.339779 9.342865 44 H 7.260023 8.336290 3.674930 4.696776 7.128560 45 H 7.993366 6.720320 7.462445 9.316095 11.186735 46 H 5.525642 4.944611 4.318902 5.993784 9.470376 47 H 9.725512 8.521622 8.810721 10.751664 13.286374 48 H 7.841982 7.221304 6.389053 8.062056 11.900622 41 42 43 44 45 41 H 0.000000 42 H 6.239345 0.000000 43 H 10.478928 7.598378 0.000000 44 H 5.837695 4.163681 9.288347 0.000000 45 H 11.662571 9.221005 2.269552 10.095551 0.000000 46 H 8.469985 7.912885 4.787381 7.344778 4.295206 47 H 13.207961 11.094228 4.716706 11.239991 2.456076 48 H 10.513073 10.057239 6.343988 8.868978 4.957936 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.484296 4.302097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740792 0.0627394 0.0596698 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01529 -24.78055 -24.76770 -19.19543 -14.47854 Alpha occ. eigenvalues -- -14.41365 -14.38359 -14.37430 -14.37170 -10.31911 Alpha occ. eigenvalues -- -10.31469 -10.30409 -10.29472 -10.29079 -10.27390 Alpha occ. eigenvalues -- -10.27184 -10.26806 -10.26357 -10.25997 -10.25573 Alpha occ. eigenvalues -- -10.25055 -10.24779 -10.24306 -10.24117 -10.24084 Alpha occ. eigenvalues -- -10.23711 -10.23705 -10.23649 -10.23074 -10.23055 Alpha occ. eigenvalues -- -10.20572 -8.03180 -5.97822 -5.97461 -5.97191 Alpha occ. eigenvalues -- -1.26534 -1.25683 -1.12291 -1.06080 -1.00308 Alpha occ. eigenvalues -- -0.94059 -0.92710 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-0.285164 6 N -0.451390 7 N -0.323141 8 N -0.490729 9 N -0.509405 10 C 0.219337 11 C -0.148630 12 C -0.114403 13 C -0.008171 14 C -0.379833 15 C 0.033981 16 C 0.335013 17 C -0.147624 18 C 0.261399 19 C -0.239657 20 C -0.186446 21 C 0.275396 22 C -0.392711 23 C 0.365994 24 C 0.054831 25 C 0.213404 26 C -0.153140 27 C -0.143227 28 C -0.115940 29 C -0.109936 30 C 0.048136 31 C 0.270359 32 H 0.154153 33 H 0.195799 34 H 0.171893 35 H 0.172656 36 H 0.142477 37 H 0.141042 38 H 0.350773 39 H 0.160668 40 H 0.170690 41 H 0.159016 42 H 0.183134 43 H 0.187438 44 H 0.167184 45 H 0.142344 46 H 0.171408 47 H 0.162957 48 H 0.164092 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.292269 2 F -0.302360 3 F -0.292724 4 O -0.222437 5 N -0.285164 6 N -0.451390 7 N -0.323141 8 N -0.490729 9 N -0.509405 10 C 0.219337 11 C 0.005524 12 C 0.253288 13 C -0.008171 14 C 0.076343 15 C 0.033981 16 C 0.335013 17 C 0.013045 18 C 0.261399 19 C -0.068966 20 C -0.027430 21 C 0.458530 22 C -0.205273 23 C 0.365994 24 C 0.054831 25 C 0.380587 26 C -0.010797 27 C 0.028180 28 C 0.047017 29 C 0.054156 30 C 0.048136 31 C 0.270359 Electronic spatial extent (au): = 17375.4814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7956 Y= -2.8313 Z= 4.2994 Tot= 7.0355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -243.3718 YY= -189.6480 ZZ= -167.0896 XY= -4.8601 XZ= 23.2951 YZ= -5.4916 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3353 YY= 10.3885 ZZ= 32.9469 XY= -4.8601 XZ= 23.2951 YZ= -5.4916 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -557.9374 YYY= 14.3520 ZZZ= -43.9242 XYY= 9.6345 XXY= -129.3443 XXZ= 199.3697 XZZ= -27.2414 YZZ= 16.4710 YYZ= -37.7071 XYZ= 22.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24726.0993 YYYY= -3000.6711 ZZZZ= -1946.5997 XXXY= -661.9869 XXXZ= 1484.8072 YYYX= 332.8415 YYYZ= 49.7073 ZZZX= 20.4288 ZZZY= 155.6100 XXYY= -3858.8190 XXZZ= -3348.4716 YYZZ= -815.7924 XXYZ= 86.6851 YYXZ= 49.7281 ZZXY= -44.1750 N-N= 3.093038400321D+03 E-N=-1.038610026671D+04 KE= 1.781255287964D+03 WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Jun 9 06:35:16 2023. Job cpu time: 1 days 15 hours 54 minutes 57.2 seconds. Elapsed time: 0 days 9 hours 59 minutes 28.1 seconds. File lengths (MBytes): RWF= 305 Int= 0 D2E= 0 Chk= 29 Scr= 1